2008 CASTEP发表文章汇总

2008 CASTEP发表文章汇总

CASTEP发表文章汇总－2008年（部分）

1. Gonzalo Otero et al., Fullerenes from aromatic precursors by surface-catalysed cyclodehydrogenation, Nature 454 (2008)

865–868 ( abstract )

2. Andrew L. Goodwin et al., Colossal Positive and Negative Thermal Expansion in the Framework Material Ag3[Co(CN)6],

Science 319 (2008) 794–797 ( abstract )

3. Qifeng Zeng et al.,A new phase of solid iodine with different molecular covalent bonds,

Proc. Nat. Acad. Sci. USA 105 (2008) 4999–5001 ( abstract )

4. Kideok D. Kwon, Keith Refson and Garrison Sposito, Defect-Induced Photoconductivity in Layered Manganese Oxides: A

Density Functional Theory Study, Physical Review Letters 100 (2008) 146601 ( abstract )

5. Bjoern Winkler et al.,Dispersion Relation of an OH-Stretching Vibration from Inelastic X-Ray Scattering, Physical Review

Letters 101 (2008) 065501 ( abstract )

6. Qing-Qing Sun et al., Atomic scale study of the degradation mechanism of boron contaminated hafnium oxide, Applied

Physics Letters 92 (2008) 052907 ( abstract )

7. Changzeng Fan et al., Bulk moduli of wurtzite, zinc-blende, and rocksalt phases of ZnO from chemical bond method and

density functional theory,

Applied Physics Letters 92 (2008) 101917 ( abstract )

8. Qing-Qing Sun et al., Impact of germanium related defects on electrical performance of hafnium oxide, Applied Physics

Letters 92 (2008) 102908 ( abstract )

9. Ka Xiong et al.,Te-induced modulation of the Mo/HfO2 interface effective work function, Applied Physics Letters 92 (2008)

113504 ( abstract )

10. A. Chroneos, H. Bracht, R. W. Grimes, and B. P. Uberuaga, Vacancy-mediated dopant diffusion activation enthalpies for

germanium, Applied Physics Letters 92 (2008) 172103 ( abstract )

11. Huiyang Gou, Li Hou, Jingwu Zhang, and Faming Gao, Pressure-induced incompressibility of ReC and effect of metallic

bonding on its hardness,

Applied Physics Letters 92 (2008) 241901 ( abstract )

12. D. X. Li and J. Y. Feng, Computational design of silicon-based direct-band gap nanostructure: Silicon nanonet, Applied

Physics Letters 92 (2008) 243117 ( abstract )

13. Minoru Osada et al., Gigantic magneto-optical effects induced by (Fe/Co)-cosubstitution in titania nanosheets, Applied

Physics Letters 92 (2008) 253110 ( abstract )

14. Bin Wen and Roderick V. N. Melnik, First principles molecular dynamics study of CdS nanostructure

temperature-dependent phase stability,

Applied Physics Letters 92 (2008) 261911 ( abstract )

15. Payam Kaghazchi, Timo Jacob, Ivan Ermanoski, Wenhua Chen, and Theodore E. Madey, First-Principles Studies on

Oxygen-Induced Faceting of Ir(210),

ACS Nano 2 (2008) 1280–1288 ( abstract )

2008 CASTEP发表文章汇总

16. Youngmi Cho et al., Electronic Structure Tailoring and Selective Adsorption Mechanism of Metal-coated Nanotubes, Nano

Letters 8 (2008) 81–86 ( abstract )

17. Patrick Huang and Emily A. Carter, Ab Initio Explanation of Tunneling Line Shapes for the Kondo Impurity State, Nano

Letters 8 (2008) 1265–1269 ( abstract )

18. Y. C. Cheng et al., Optical properties of rocksalt and zinc blende AlN phases: First-principles calculations, Journal of

Applied Physics 103 (2008) 073707 ( abstract )

19. Chun-Hai Wang et al., Far infrared reflection spectrum and IR-active modes of MgTiO3, Journal of Applied Physics 103

(2008) 074105 ( abstract )

20. Yanqing Shen and Zhongxiang Zhou, Structural, electronic, and optical properties of ferroelectric KTa1/2Nb1/2O3 solid

solutions,

Journal of Applied Physics 103 (2008) 074113 ( abstract )

21. A. H. Li et al., Reduction of superconducting transition temperature and flux pinning in Al and C codoped MgB2 with

insight from first-principles calculations, Journal of Applied Physics 103 (2008) 07C713 ( abstract )

22. Lei Bai, Z. S. Lin, Z. Z. Wang, and C. T. Chen, Mechanism of linear and nonlinear optical effects of chalcopyrites LiGaX2

(X=S, Se, and Te) crystals,

Journal of Applied Physics 103 (2008) 083111 ( abstract )

23. Xinyu Zhang et al., Potential superhard cubic spinel CSi2N4: First-principles investigations, Journal of Applied Physics 103

(2008) 083533 ( abstract )

24. H. Z. Luo et al., Half-metallic properties for the Mn2FeZ (Z=Al, Ga, Si, Ge, Sb) Heusler alloys: A first-principles study,

Journal of Applied Physics 103 (2008) 083908 ( abstract )

25. Qing-Qing Sun et al., Effect of chlorine residue on electrical performance of atomic layer deposited hafnium silicate,

Journal of Applied Physics 103 (2008) 114102 ( abstract )

26. L. Z. Ouyang, F. X. Qin, M. Zhu, C. K. Huang, and J. Guo, The effect of La addition on optical transmittance spectra of

hydrogenated Mg-La thin films, Journal of Applied Physics 104 (2008) 016110 ( abstract )

27. M. Wen et al., Effects of substrate bias on the preferred orientation, phase transition and mechanical properties for NbN

films grown by direct current reactive magnetron sputtering, Journal of Applied Physics 104 (2008) 023527 ( abstract )

28. Chun-Hai Wang, Xi-Ping Jing, Wei Feng, and Jing Lu, Assignment of Raman-active vibrational modes of MgTiO3, Journal

of Applied Physics 104 (2008) 034112 ( abstract )

29. Zhenghui Liu, Zhaohui Zhang, and Xing Zhu, Atomic structures of boron-induced protrusion features on Si(100) surfaces,

Physical Review B 77 (2008) 035322 ( abstract )

30. P. L. de Andres, R. Ramirez, and J. A. Verges, Strong covalent bonding between two graphene layers, Physical Review B 77

(2008) 045403 ( abstract )

31. D. J. Wilson, A. A. Sokol, S. A. French, and C. R. A. Catlow, Defect structures in the silver halides, Physical Review B 77

(2008) 064115 ( abstract )

32. K. Radican, N. Berdunov, and I. V. Shvets, Studies of the periodic faceting of epitaxial molybdenum oxide grown on

Mo(110), Physical Review B 77 (2008) 085417 ( abstract )

2008 CASTEP发表文章汇总

33. Leandro Liborio and Nicholas Harrison, Thermodynamics of oxygen defective Magneli phases in rutile: A first-principles

study, Physical Review B 77 (2008) 104104 ( abstract )

34. M. Z. S. Flores et al., Optical absorption and electronic band structure first-principles calculations of α-glycine crystals,

Physical Review B 77 (2008) 115104 ( abstract )

35. Pavel Jelinek, Ruben Perez, Jose Ortega, and Fernando Flores, Ab initio study of evolution of mechanical and transport

properties of clean and contaminated Au nanowires along the deformation path, Physical Review B 77 (2008) 115447 ( abstract )

36. Shang-Peng Gao, Chris J. Pickard, Mike C. Payne, Jing Zhu, and Jun Yuan, Theory of core-hole effects in 1s core-level

spectroscopy of the first-row elements, Physical Review B 77 (2008) 115122 ( abstract )

37. F. Cervantes-Sodi, G. Csanyi, S. Piscanec, and A. C. Ferrari, Edge-functionalized and substitutionally doped graphene

nanoribbons: Electronic and spin properties, Physical Review B 77 (2008) 165427 ( abstract )

38. Hiroyuki Yoshida and Naoki Sato, Crystallographic and electronic structures of three different polymorphs of pentacene,

Physical Review B 77 (2008) 235205 ( abstract )

39. A. Chroneos, R. W. Grimes, B. P. Uberuaga, H. Bracht, Diffusion and defect reactions between donors, C, and vacancies in

Ge. II. Atomistic calculations of related complexes, Physical Review B 77 (2008) 235208 ( abstract )

40. J. Sanchez, J. Fullea, C. Andrade, and P. L. de Andres, Hydrogen in α-iron: Stress and diffusion,

Physical Review B 78 (2008) 014113 ( abstract )

41.

42. G. J. Conduit, Many-flavor electron gas approach to electron-hole drops, Physical Review B 78 (2008) 035111 ( abstract ) M. Jochum, U. Werner-Zwanziger, and J. W. Zwanziger, Observable effects of mechanical stress induced by sample

spinning in solid state nuclear magnetic resonance, Journal of Chemical Physics 128 (2008) 052304 ( abstract )

43. Weidong Dou, Jiabao Zhu, Qing Liao, Hanjie Zhang, Pimo He, and Shining Bao, Monolayer structure of tetracene on Cu

(100) surface: Parallel geometry, Journal of Chemical Physics 128 (2008) 244706 ( abstract )

44. Panagiotis G. Karamertzanis et al., Modeling the interplay of inter- and intramolecular hydrogen bonding in conformational

polymorphs, Journal of Chemical Physics 128 (2008) 244708 ( abstract )

45. Anne-Christine Uldry et al., Quantifying Weak Hydrogen Bonding in Uracil and 4-Cyano-4'-ethynylbiphenyl: A Combined

Computational and Experimental Investigation of NMR Chemical Shifts in the Solid State, J. Am. Chem. Soc. 130 (2008) 945–954 ( abstract )

46. Oliver R. Inderwildi, Stephen J. Jenkins, and David A. King, Dynamic Interplay between Diffusion and Reaction: Nitrogen

Recombination on Rh{211} in Car Exhaust Catalysis, J. Am. Chem. Soc. 130 (2008) 2213–2220 ( abstract )

47. Bo Zheng et al., Temperature Controlled Reversible Change of the Coordination Modes of the Highly Symmetrical

Multitopic Ligand To Construct Coordination Assemblies: Experimental and Theoretical Studies, J. Am. Chem. Soc. 130 (2008) 7778–7779 ( abstract )

48. David L. Bryce, Elijah B. Bultz, and Dominic Aebi, Calcium-43 Chemical Shift Tensors as Probes of Calcium Binding

Environments. Insight into the Structure of the Vaterite CaCO3 Polymorph by 43Ca Solid-State NMR Spectroscopy,

J. Am. Chem. Soc. 130 (2008) 9282–9292 ( abstract )

2008 CASTEP发表文章汇总

49. Robin K. Harris et al., Characterization of Polymorphs and Solvates of Terbutaline Sulfate, Cryst. Growth Des. 8 (2008)

80–90 ( abstract )

50. Xi Liu and Guo-Cong Guo, A Volcano-Group-like Halogeno(cyano)cuprate with Efficient Green Luminescence,

Cryst. Growth Des. 8 (2008) 776–778 ( abstract )

51. Yinyan Li, Guoli Zheng, Cuikun Lin, and Jun Lin, New Organic-Inorganic Perovskite Materials with Different Optical

Properties Modulated by Different Inorganic Sheets, Cryst. Growth Des. 8 (2008) 1990–1996 ( abstract )

52. Alejandro Fernandez-Martinez et al., Arsenate Incorporation in Gypsum Probed by Neutron, X-ray Scattering and Density

Functional Theory Modeling, J. Phys. Chem. A 112 (2008) 5159–5166 ( abstract )

53. T. Van Regemorter and K. Larsson, Effect of Coadsorbed Dopants on Diamond Initial Growth Processes: CH3 Adsorption,

J. Phys. Chem. A 112 (2008) 5429–5435 ( abstract )

54. P. E. Lippens, A. V. Chadwick, A. Weibel, R. Bouchet, and P. Knauth, Structure and Chemical Bonding in Zr-Doped

Anatase TiO2 Nanocrystals, J. Phys. Chem. C 112 (2008) 43–47 ( abstract )

55. Jyh Shing Lin and Wen-Chi Chou, DFT Study of Selective α-Fluoride Elimination of Adsorbed CF3(ads) on Both Ag(111)

and Cu(111) Surfaces, J. Phys. Chem. C 112 (2008) 768–773 ( abstract )

56. Anthony M. Reilly et al., The Phonon Spectrum of Phase-I Ammonia: Reassignment of Lattice Mode Symmetries from

Combined Molecular and Lattice Dynamics Calculations, J. Phys. Chem. C 112 (2008) 1322–13293 ( abstract )

57. Cuimiao Zhang et al., Enhanced Luminescence of BPO4 by Mixing with SiO2 and Al2O3, J. Phys. Chem. C 112 (2008)

2183–2192 ( abstract )

58. Shuxin Ouyang et al., Correlation of Crystal Structures, Electronic Structures, and Photocatalytic Properties in a Series of

Ag-based Oxides: AgAlO2, AgCrO2, and Ag2CrO4, J. Phys. Chem. C 112 (2008) 3134–3141 ( abstract )

59. Chun-Fang Huo, Yong-Wang Li, Jianguo Wang, and Haijun Jiao, Adsorption and Dissociation of CO as Well as CHx

Coupling and Hydrogenation on the Clean and Oxygen Pre-covered Co(0001) Surfaces,

J. Phys. Chem. C 112 (2008) 3840–3848 ( abstract )

60. Z. H. Guo et al., Dissociation of Water Molecules Induced by Charged-Defective Carbon Nanotubes,

J. Phys. Chem. C 112 (2008) 4618–4621 ( abstract )

61. Sahar Sharifzadeh, Patrick Huang, and Emily Carter, Embedded Configuration Interaction Description of CO on Cu(111):

Resolution of the Site Preference Conundrum, J. Phys. Chem. C 112 (2008) 4649–4657 ( abstract )

62.

63. Tao Yang et al., Carburization of the Fe3O4(111) Surface, J. Phys. Chem. C 112 (2008) 6372–6379 ( abstract ) Michael J. Gladys, Oliver R. Inderwildi, Sofia Karakatsani, Vittorio Fiorin, and Georg Held,

Synergetic Effects of the Cu/Pt{110} Surface Alloy: Enhanced Reactivity of Water and Carbon Monoxide,

J. Phys. Chem. C 112 (2008) 6422–6429 ( abstract )

64. A. V. Gavrilenko et al., Optical Absorption of Poly(thienylene vinylene)-Conjugated Polymers: Experiment and First

Principle Theory, J. Phys. Chem. C 112 (2008) 7908–7912 ( abstract )

65. Tanushree Bhattacharjee, Oliver R. Inderwildi, Stephen J. Jenkins, Uwe Riedel, and Jurgen Warnatz,

Oxidation of Hydrocarbons at Surface Defects: Unprecedented Confirmation of the Oxomethylidyne Pathway on a Stepped Rh Surface, J. Phys. Chem. C 112 (2008) 8751–8753 ( abstract )

2008 CASTEP发表文章汇总

66. Eva Zurek, Chris J. Pickard, and Jochen Autschbach, Determining the Diameter of Functionalized Single-Walled Carbon

Nanotubes with 13C NMR: A Theoretical Study, J. Phys. Chem. C 112 (2008) 9267–9271 ( abstract )

67. Eva Zurek, Chris J. Pickard, and Jochen Autschbach, Density Functional Study of the 13C NMR Chemical Shifts in

Single-Walled Carbon Nanotubes with Stone-Wales Defects, J. Phys. Chem. C 112 (2008) 11744–11750 ( abstract )

68. Xiaoqing Qiu, Liping Li, Jing Zheng, Junjie Liu, Xuefei Sun, and Guangshe Li, Origin of the Enhanced Photocatalytic

Activities of Semiconductors: A Case Study of ZnO Doped with Mg2+, J. Phys. Chem. C 112 (2008) 12242–12248 ( abstract )

69. Tetsuya Kako, Naoki Kikugawa and Jinhua Ye, Photocatalytic activities of AgSbO3 under visible light irradiation,

Catalysis Today 131 (2008) 197–202 ( abstract )

70. Yuliang Mao and Jianxin Zhong, Structural, electronic and magnetic properties of manganese doping in the upper layer of

bilayer graphene, Nanotechnology 19 (2008) 205708 ( abstract )

71. Hongyu Sun et al., The control of the growth orientations of electrodeposited single-crystal nanowire arrays: a case study for

hexagonal CdS, Nanotechnology 19 (2008) 225601 ( abstract )

72. Qianku Hu et al., First-principles study of atomic oxygen adsorption on boron-substituted graphite, Surface Science 602

(2008) 37–45 ( abstract )

73.

74. Y. Long and N.X. Chen, Atomistic study of metal clusters supported on oxide surface, Surface Science 602 (2008) 46–53 Xiao Liang Hu and Angelos Michaelides, Water on the hydroxylated (0 0 1) surface of kaolinite: From monomer adsorption

to a flat 2D wetting layer, Surface Science 602 (2008) 960–974 ( abstract )

75. A. Sumer and A. E. Aksoylu, CO and O coadsorption on Pt3Sn studied by DFT: Changes in the adsorptive properties of the

surface with alloying and coverage, Surface Science 602 (2008) 1636–1642 ( abstract )

76. James N. O'Shea, J. Ben Taylor, Louise C. Mayor, Janine C. Swarbrick and Joachim Schnadt, Molecular damage in

bi-isonicotinic acid adsorbed on rutile TiO2(1 1 0), Surface Science 602 (2008) 1693–1698 ( abstract )

77. David Borthwick, Vittorio Fiorin, Stephen J. Jenkins and David A. King, Facile dissociation of CO on Fe{2 1 1}: Evidence

from microcalorimetry and first-principles theory, Surface Science 602 (2008) 2325–2332 ( abstract )

78. Run Long, Ying Dai and Meng Guo, Characterization of diamond (1 0 0) surface with oxygen termination,

Applied Surface Science 254 (2008) 2851–2855 ( abstract )

79. Ruiqiu Liu, Wei Shen, Jinsheng Zhang, Ming Li, Adsorption and dissociation of ammonia on Au(1 1 1) surface: A density

functional theory study, Applied Surface Science 254 (2008) 5706–5710 ( abstract )

80.

81. Yinwei Li et al., High-pressure phase transformations in CaH2, J. Phys.: Condens. Matter 20 (2008) 045211 ( abstract ) P J Steynberg, J A van den Berg and W Janse van Rensburg, Bulk and surface analysis of Hagg Fe carbide (Fe5C2): a

density functional theory study, J. Phys.: Condens. Matter 20 (2008) 064238 ( abstract )

82. Yun-Dong Guo, Ze-Jin Yang, Qing-He Gao, Zi-Jiang Liu and Wei Dai, The phase transition, and elastic and thermodynamic

properties of CaS derived from first-principles calculations, J. Phys.: Condens. Matter 20 (2008) 115203 (abstract )

83. Yuliang Mao, Jianmei Yuan and Jianxin Zhong, Density functional calculation of transition metal adatom adsorption on

graphene, J. Phys.: Condens. Matter 20 (2008) 115209 ( abstract )

2008 CASTEP发表文章汇总

84. Jia-Xiang Shang, Xiao-Dan Zhao, Shuo Lu and Yue Zhang, Thickness dependence of structure stability of Co/Cu(100)

superlattices, J. Phys.: Condens. Matter 20 (2008) 135001 ( abstract )

85.

86. Xing Ming et al., Magnetic gap in Slater insulator α'-NaV2O5, J. Phys.: Condens. Matter 20 (2008) 155203 ( abstract ) Xiaojiao San et al., Theoretical calculations of phase transitions and optical properties of solid iodine under high pressures,

J. Phys.: Condens. Matter 20 (2008) 175225 ( abstract )

87. Y Li et al., First-principles studies of phonon instabilities in AgI under high pressure,

J. Phys.: Condens. Matter 20 (2008) 195218 ( abstract )

88. R Varns and P Strange, Stability of gold atoms and dimers adsorbed on graphene,

J. Phys.: Condens. Matter 20 (2008) 225005 ( abstract )

89. Jiemin Wang, Jingyang Wang and Yanchun Zhou, Stable M2AlC(0001) surfaces (M = Ti, V and Cr) by first-principles

investigation, J. Phys.: Condens. Matter 20 (2008) 225006 ( abstract )

90. Mark Calleja, Andrew L Goodwin and Martin T Dove, Origin of the colossal positive and negative thermal expansion in

Ag3[Co(CN)6]: an ab initio density functional theory study, J. Phys.: Condens. Matter 20 (2008) 255226 ( abstract )

91. Pei Ding, E J Liang, Yu Jia and Z Y Du, Electronic structure, bonding and phonon modes in the negative thermal expansion

materials of Cd(CN)2 and Zn(CN)2, J. Phys.: Condens. Matter 20 (2008) 275224 ( abstract )

92. Wei Zhang, Xiang-Rong Chen, Ling-Cang Cai and Fu-Qian Jing, Elastic and electronic properties of perovskite type

superconductor MgCNi3 under pressure, J. Phys.: Condens. Matter 20 (2008) 325228 ( abstract )

93. Hiroki Moriwake, Yukinori Koyama, Katsuyuki Matsunaga, Tsukasa Hirayama and Isao Tanaka, Isostructural phase

transitions of tetragonal perovskite titanates under negative hydrostatic pressure, J. Phys.: Condens. Matter 20 (2008) 345207

94. Zongyan Zhao and Qingju Liu, Mechanism of higher photocatalytic activity of anatase TiO2 doped with nitrogen under

visible-light irradiation from density functional theory calculation, J. Phys. D: Appl. Phys. 41 (2008) 025105 ( abstract )

95. Hongzhi Luo et al., Effect of site preference of 3d atoms on the electronic structure and half-metallicity of Heusler alloy

Mn2YAl, J. Phys. D: Appl. Phys. 41 (2008) 055010 ( abstract )

96. J M Henriques et al., First-principles calculations of structural, electronic and optical properties of orthorhombic CaPbO3,

J. Phys. D: Appl. Phys. 41 (2008) 065405 ( abstract )

97. Xingtao Jia, Wei Yang, Minghui Qin and Lei Wang, Electronic structure and magnetism of the Heusler alloy

Co2MnSi1-xAlx, J. Phys. D: Appl. Phys. 41 (2008) 085004 ( abstract )

98. Zongyan Zhao and Qingju Liu, Effects of lanthanide doping on electronic structures and optical properties of anatase TiO2

from density functional theory calculations, J. Phys. D: Appl. Phys. 41 (2008) 085417 ( abstract )

99. B Jiang, M Wu, Y Bai, W Y Chu and L J Qiao, Experiment and first principles calculation of hydrogen-induced reduction of

Young's modulus of BaTiO3 single crystal, J. Phys. D: Appl. Phys. 41 (2008) 092004 ( abstract )

100. Caili Zhang et al., First-principles study of the mechanical properties of NiAl microalloyed by M (Y, Zr, Nb, Mo, Tc, Ru, Rh,

Pd, Ag, Cd), J. Phys. D: Appl. Phys. 41 (2008) 095410 ( abstract )

101. Xingtao Jia, Wei Yang, Hong Li and Minghui Qin, Electronic structure and magnetic properties of delta-doped Mn in group

IVB metal oxide, J. Phys. D: Appl. Phys. 41 (2008) 115004 ( abstract ) ,

2008 CASTEP发表文章汇总

102. L. F. Mao, Z. O. Wang, First-principles simulations of the leakage current in metal-oxide-semiconductor structures caused

by oxygen vacancies in HfO2 high-K gate dielectric, Physica Status Solidi (a) 205 (2008) 199–203 ( abstract )

103. Liping Yao, Feng Peng, Hongzhi Fu, Xinlu Cheng, First-principles calculations of transition phase and thermodynamic

properties of CdO, Physica Status Solidi (b) 245 (2008) 1113–1117 ( abstract )

104. Jianyu Chen, Tingyu Liu, Dunhua Cao, Guangjun Zhao, First-principles study of the electronic structures and absorption

spectra for the PbMoO4 crystal with lead vacancy, Physica Status Solidi (b) 245 (2008) 1152–1155 ( abstract )

105. Faruque M. Hossain, Leigh Sheppard, Janusz Nowotny, Graeme E. Murch, Optical properties of anatase and rutile titanium

dioxide: Ab initio calculations for pure and anion-doped material, Physics and Chemistry of Solids 69 (2008) 1820–1828 106. Dan J. Wilson et al., Virtual crystal approximation study of nitridosilicates and oxonitridoaluminosilicates,

Physics and Chemistry of Solids 69 (2008) 1861–1868 ( abstract )

107. Sabyasachi Sen and Jean Tangeman, Evidence for anomalously large degree of polymerization in Mg2SiO4 glass and melt,

American Mineralogist 93 (2008) 946–949 ( abstract )

108. Erika J. Palin, Andrew M. Walker, and Richard J. Harrison, A computational study of order-disorder phenomena in

Mg2TiO4 spinel (qandilite), American Mineralogist 93 (2008) 1363–1372 ( abstract )

109. Bjorn Winkler, Julian D. Gale, Keith Refson, Dan J. Wilson and Victor Milman, The influence of pressure on the structure

and dynamics of hydrogen bonds in zoisite and clinozoisite, Physics and Chemistry of Minerals 35 (2008) 25–35 ( abstract ) 110. Stephan Lowitzer, Dan J. Wilson, Bjorn Winkler, Victor Milman and Julian D. Gale,

Defect properties of albite, Physics and Chemistry of Minerals 35 (2008) 129–135 ( abstract )

111. Andrew M. Walker , Richard P. Tyer, Richard P. Bruin and Martin T. Dove, The compressibility and high pressure structure

of diopside from first principles simulation, Physics and Chemistry of Minerals 35 (2008) 359–366 ( abstract )

112. Zongyan Zhao, Qingju Liu, Designed Highly Effective Photocatalyst of Anatase TiO2 Codoped with Nitrogen and

Vanadium Under Visible-light Irradiation Using First-principles, Catalysis Letters 124 (2008) 111–117 ( abstract )

113. Dan Zhao, Wen-Dan Cheng, Hao Zhang, Shu-Ping Hang and Ming Fang, Structure determination and characterization of

two rare-earth molybdenum borate compounds: LnMoBO6 (Ln = La, Ce), Dalton Transactions (2008) 3709–3714 ( abstract ) 114. Helen Chappell, Melinda Duer, Nicholas Groom, Chris Pickard and Paul Bristowe, Probing the surface structure of

hydroxyapatite using NMR spectroscopy and first principles calculations, Phys. Chem. Chem. Phys. 10 (2008) 600–606

115. Victor L. Vinograd, Dirk Bosbach, Bjorn Winkler and Julian D. Gale, Subsolidus phase relations in

Ca2Mo2O8-NaEuMo2O8-powellite solid solution predicted from static lattice energy calculations and Monte Carlo simulations, Phys. Chem. Chem. Phys. 10 (2008) 3509–3518 ( abstract )

116. Xiang-Lan Xu, Wen-Kai Chen and Jun-qian Li, First-principles study of O2 adsorption and dissociation on the CuCr2O4

(100) surface, Journal of Molecular Structure: THEOCHEM 860 (2008) 18–23 ( abstract )

117. S. H. Shah, P. D. Bristowe, A. M. Kolpak and A. M. Rappe, First principles study of three-component

SrTiO3/BaTiO3/PbTiO3 ferroelectric superlattices, Journal of Materials Science 43 (2008) 3750–3760 ( abstract )

118. C. L. Phillips and P. D. Bristowe, First principles study of the adhesion asymmetry of a metal/oxide interface,

Journal of Materials Science 43 (2008) 3960–3968 ( abstract )

2008 CASTEP发表文章汇总

119. Alexander Chroneos, Stability of impurity-vacancy pairs in germanium carbide,

Journal of Materials Science: Materials in Electronics 19 (2008) 25–28 ( abstract )

120. Jin-Long Tang, Jun Zhu, Wen-Feng Qin, Jie Xiong and Yan-Rong Li, Structure and dielectric characteristics of epitaxially

strained BaTiO3 thin films, Journal of Materials Science: Materials in Electronics 19 (2008) 466–470 ( abstract )

121. Rong An, Chunqing Wang, Yanhong Tian and Huaping Wu, Determination of the Elastic Properties of Cu3Sn Through

First-Principles Calculations, Journal of Electronic Materials 37 (2008) 477–482 ( abstract )

122. Rong An, Chunqing Wang and Yanhong Tian, Determination of the Elastic Properties of Au5Sn and AuSn from Ab Initio

Calculations, Journal of Electronic Materials 37 (2008) 968–974 ( abstract )

123. Yanqing Shen and Zhongxiang Zhou, The effects of the doped Cu on the physical properties of KNbO3 crystal,

Chemical Physics Letters 454 (2008) 114–117 ( abstract )

124. B. Xiao et al., First principles study on the electronic structures and stability of Cr7C3 type multi-component carbides,

Chemical Physics Letters 459 (2008) 129–132 ( abstract )

125. Mingce Long, Weimin Caa and Horst Kisch, Photoelectrochemical properties of nanocrystalline Aurivillius phase Bi2MoO6

film under visible light irradiation , Chemical Physics Letters 461 (2008) 102–105 ( abstract )

126. F D Jiang and J Y Feng, Electronic modification of Cu-based chalcopyrite semiconductors induced by lattice deformation

and composition alchemy, Semiconductor Science and Technology 23 (2008) 0250012 ( abstract )

127. Jingyang Wang, Yanchun Zhou, Ting Liao, Jie Zhang and Zhijun Lin, A first-principles investigation of the phase stability

of Ti2AlC with Al vacancies, Scripta Materialia 58 (2008) 227–230 ( abstract )

128. Jingyang Wang, Jiemin Wang, Yanchun Zhou, Zhijun Lin and Chunfeng Hu, Ab initio study of polymorphism in layered

ternary carbide M4AlC3 (M = V, Nb and Ta), Scripta Materialia 58 (2008) 1043–1046 ( abstract )

129. Cuikun Lin et al., Bluish-White Emission from Radical Carbonyl Impurities in Amorphous Al2O3 Prepared via the

Pechini-Type Sol-Gel Process, Inorganic Chemistry 47 (2008) 49–55 ( abstract )

130. Hongping Xiang and Zhijian Wu, Ab Initio Study on the Electronic, Magnetic, and Mechanical Properties of CaCu3V4O12,

Inorganic Chemistry 47 (2008) 2706–2709 ( abstract )

131. Hai-Long Jiang, Fang Kong, Yang Fan, and Jiang-Gao Mao, ZnVSe2O7 and Cd6V2Se5O21: New d10 Transition-Metal

Selenites with V(IV) or V(V) Cations, Inorganic Chemistry 47 (2008) 7430–7437 ( abstract )

132. Hidenori Hiramatsu et al., Crystal Structures, Optoelectronic Properties, and Electronic Structures of Layered

Oxychalcogenides MCuOCh (M = Bi, La; Ch = S, Se, Te): Effects of Electronic Configurations of M3+ Ions,

Chemistry of Materials 20 (2008) 326–334 ( abstract )

133. C. J. Duan et al., Preparation, Electronic Structure, and Photoluminescence Properties of Eu2+ - and Ce3+/Li+ -Activated

Alkaline Earth Silicon Nitride MSiN2 (M = Sr, Ba), Chemistry of Materials 20 (2008) 1597–1605 ( abstract )

134. Luis Mafra et al., Characterization of Layered γ-Titanium Phosphate (C2H5NH3)[Ti(H1.5PO4)(PO4)]2.H2O Intercalate: A

Combined NMR, Synchrotron XRD, and DFT Calculations Study, Chemistry of Materials 20 (2008) 3944–3953 ( abstract ) 135. K. Tse and J. Robertson, Work function control at metal high-dielectric-constant gate oxide interfaces,

Microelectronic Engineering 85 (2008) 9–14 ( abstract )

2008 CASTEP发表文章汇总

136. B. Xiao, J.D. Xing, S.F. Ding and W. Su, Stability, electronic and mechanical properties of Fe2B,

Physica B 403 (2008) 1723–1730 ( abstract )

137. Y.C. Ding, A.P. Xiang, M. Xub, W.J. Zhu, Electronic structures and optical properties of γ-Si3N4 doped with La,

Physica B 403 (2008) 2200–2206 ( abstract )

138. B. Xiao et al., Theoretical study on the stability and mechanical property of Cr7C3,

Physica B 403 (2008) 2273–2281 ( abstract )

139. Yun-Dong Guo, Ze-Jin Yang, Qing-He Gao, Wei Dai, Structural and elastic properties of MgS via first-principle

calculations, Physica B 403 (2008) 2367–2371 ( abstract )

140. M. Xu, Y.C. Ding, G. Xiong, W.J. Zhu, H.L. He, Theoretical prediction of electronic structures and optical properties of

Y-doped γ-Si3N4, Physica B 403 (2008) 2515–2520 ( abstract )

141. A. Bouhemadou, Prediction study of structural and elastic properties under pressure effect of M2SnC (M =Ti, Zr, Nb, Hf),

Physica B 403 (2008) 2707–2713 ( abstract )

142. Feng Peng, Hongzhi Fu and Xiangdong Yang, Ab initio study of phase transition and thermodynamic properties of PtN,

Physica B 403 (2008) 2851–2855 ( abstract )

143. Yuliang Mao, Jianxin Zhong and Yanping Chen, First principles study of the band structure and dielectric function of (6,6)

single-walled zinc oxide nanotube, Physica E 40 (2008) 499–502 ( abstract )

144. M. Guignard, U. Werner-Zwanziger and J.W. Zwanziger, Glass-former/glass-modifier interactions and the stress-optic

response, Journal of Non-Crystalline Solids 354 (2008) 79–83 ( abstract )

145. Weihua Zhu, Heming Xiao, Ab initio study of electronic structure and optical properties of heavy-metal azides: TlN3, AgN3,

and CuN3, Journal of Computational Chemistry 29 (2008) 176–184 ( abstract )

146. J. J. Harrison, C. Y. Chan, A. Onopchenko, A. R. Pradhan and M. Petersen,

Neutral zinc(II) O,O-di-alkyldithiophosphates - variable temperature 31P NMR and quantum chemical study of the ZDDP monomer-dimer equilibrium, Magnetic Resonance in Chemistry 46 (2008) 115–124 ( abstract )

147. Jian-Ping Zou et al., A new approach to Hg1-xCdxTe: Syntheses, crystal and band structures, and optical properties,

Solid State Sciences 10 (2008) 69–73 ( abstract )

148. J. A. Ball et al., Defect processes in MgAl2O4 spinel, Solid State Sciences 10 (2008) 717–724 ( abstract )

149. Weijuan Zhu, Xiaohong Yan and Yang Xiao, Hexagonal silicon nanotube confined inside a carbon nanotube: A

first-principles study, Physics Letters A 372 (2008) 1308–1312 ( abstract )

150. A. Bouhemadou, F. Djabi and R. Khenata, First principles study of structural, elastic, electronic and optical properties of the

cubic perovskite BaHfO3, Physics Letters A 372 (2008) 4527–4531 ( abstract )

151. X. Tang, H.F. Lu, C.Y. Ma, J.J. Zhao and Q.Y. Zhang, Ab initio investigations on the electronic structure and optical

properties of HX-ZnO, Physics Letters A 372 (2008) 5372–5376 ( abstract )

152. Yupeng Yuan et al., BaCeO3 as a novel photocatalyst with 4f electronic configuration for water splitting,

Solid State Ionics 178 (2008) 1711–1713 ( abstract )

153. Feng Peng, Hong-Zhi Fu and Xiang-Dong Yang, Transition phase and thermodynamic properties of PtC from first-principles

calculations, Solid State Communications 145 (2008) 91–94 ( abstract )

2008 CASTEP发表文章汇总

154. Bingbing Liu, Ab initio study of Cmca phase of Bi50Sn50 ordered alloys,

Solid State Communications 146 (2008) 45–48 ( abstract )

155. Y.C. Cheng, X.L. Wu, S.H. Li and Paul K. Chu, Ab initio determination of lattice dynamics and thermodynamics of β-BC2N,

Solid State Communications 146 (2008) 69–72 ( abstract )

156. A. Bouhemadou, R. Khenata, M. Kharoubi and Y. Medkour, First-principles study of structural and elastic properties of

Sc2AC (A=Al, Ga, In, Tl), Solid State Communications 146 (2008) 175–180 ( abstract )

157. Luyan Li et al., Ferromagnetism in polycrystalline Cr-doped ZnO films: Experiment and theory,

Solid State Communications 146 (2008) 420–424 ( abstract )

158. C.L. Tan, X.H. Tian, G.J. Ji, T.L. Gui, W. Cai, Elastic property and electronic structure of TiNiPt high-temperature shape

memory alloys, Solid State Communications 147 (2008) 8–10 ( abstract )

159. Yanhui Liu et al., Near-edge X-ray absorption fine structure of solid oxygen under high pressure: A density functional theory

study, Solid State Communications 147 (2008) 126–129 ( abstract )

160. Xiaoling Zhu, Dehua Li, Xinlu Cheng, Elasticity properties of the low-compressible material ReB2,

Solid State Communications 147 (2008) 301–304 ( abstract )

161. F. Ali Sahraoui, F. Arab, S. Zerroug and L. Louail, First-principles study of structural and elastic properties of MgSe under

hydrostatic pressure, Computational Materials Science 41 (2008) 538–541 ( abstract )

162. Yanqing Shen and Zhongxiang Zhou, The effect of B site cations on optical properties of paraelectric KTa1/2Nb1/2O3

crystal, Computational Materials Science 41 (2008) 542–546 ( abstract )

163. Run Long, Ying Dai, Baibiao Huang and Xueqin Sun, First-principles study of heavily B-doped silicon,

Computational Materials Science 42 (2008) 161–167 ( abstract )

164. Y. Long and N.X. Chen, Atomistic simulation of misfit dislocation in metal/oxide interfaces,

Computational Materials Science 42 (2008) 426–433 ( abstract )

165. Yanqing Shen and Zhongxiang Zhou, The effect of local ordering on the structure phase transition in disordered

KTa1/2Nb1/2O3 from first principles studies, Computational Materials Science 42 (2008) 434–438 ( abstract )

166. Zu-Fei Huang, Chun-Zhong Wang, Xing Meng, Yuan Sun and Gang Chen, Competition between ferromagnetic and

antiferromagnetic interaction in monoclinic LiMnO2, Computational Materials Science 42 (2008) 504–509 ( abstract ) 167. Jun-ichi Tani and Hiroyasu Kido, Lattice dynamics of Mg2Si and Mg2Ge compounds from first-principles calculations,

Computational Materials Science 42 (2008) 531–536 ( abstract )

168. Naisheng Xing, Hua Li, Jianmin Dong, Run Long and Changwen Zhang, First-principle prediction of half-metallic

ferrimagnetism of the Heusler alloys Mn2CoZ (Z = Al, Ga, Si, Ge) with a high-ordered structure, Computational Materials Science 42 (2008) 600–605 ( abstract )

169. Jijun Zhao and Hong Liu, High-pressure behavior of crystalline FOX-7 by density functional theory calculations,

Computational Materials Science 42 (2008) 698–703 ( abstract )

170. S. Goumri-Said and M.B. Kanoun, Theoretical investigations of structural, elastic, electronic and thermal properties of

Damiaoite PtIn2, Computational Materials Science 43 (2008) 243–250 ( abstract )

2008 CASTEP发表文章汇总

171. J. Zhao, F.L. Meng, W.T. Zheng, A. Li and Q. Jiang, Theoretical investigation of atomic-scale (001) twinned martensite in

the NiTi alloy, Materials Letters 62 (2008) 964–966 ( abstract )

172. Hai-Long Jiang and Jiang-Gao Mao, Syntheses, crystal structures and optical properties of the first strontium selenium(IV)

and tellurium(IV) oxychlorides: Sr3(SeO3)(Se2O5)Cl2 and Sr4(Te3O8)Cl4, Journal of Solid State Chemistry 181 (2008) 345–354 ( abstract )

173. Bin Wen, Jijun Zhao, Fudong Bai and Tingju Li, First-principle studies of Al-Ru intermetallic compounds,

Intermetallics 16 (2008) 333–339 ( abstract )

174. Jun-ichi Tani and Hiroyasu Kido, First-principles and experimental studies of impurity doping into Mg2Si,

Intermetallics 16 (2008) 418–423

175. Jiemin Wang, Jingyang Wang, Yanchun Zhou and Chunfeng Hu, Phase stability, electronic structure and mechanical

properties of ternary-layered carbide Nb4AlC3: An ab initio study, Acta Materialia 56 (2008) 1511–1518 ( abstract ) 176. Z.J. Lin et al., Atomic-scale microstructure and elastic properties of quaternary Zr-Al-Si-C ceramics,

Acta Materialia 56 (2008) 2022–2031 ( abstract )

177. Jing Zhu et al., Crystal and band structures, and optical characterizations of sodium rare earth phosphates NaLnP2O7 and

NaLn(PO3)4 (Ln = Ce, Eu), Journal of Alloys and Compounds 454 (2008) 419–426 ( abstract )

178. X.D. Dai, J.H. Li and B.X. Liu, Effects of Ni, Ti and Hf on the glass forming ability of the Ni-Ti-Hf ternary alloys,

Journal of Alloys and Compounds 456 (2008) 358–363 ( abstract )

179. H.P. Xiang, X.J. Liu, X.F. Hao, b, J. Meng and Z.J. Wu, Structural stability and electronic properties of Ba2MIrO6 (M = La,

Y) by first principles, Journal of Alloys and Compounds 457 (2008) 571–577 ( abstract )

180. Hai-Long Jiang, Shu-Ping Huang, Yang Fan, Jiang-Gao Mao, Wen-Dan Cheng, Explorations of New Types of

Second-Order Nonlinear Optical Materials in Cd(Zn)-VV-TeIV-O Systems, Chemistry - A European Journal 14 (2008) 1972–1981 ( abstract )

181. Run Long et al., Effect of B-complexes on lattice structure and electronic properties in heavily boron-doped diamond,

Diamond and Related Materials 17 (2008) 234–239 ( abstract )

182. Bin Wen, Jijun Zhao, Michael J. Bucknum, Pingkun Yao and Tingju Li, First-principles studies of diamond polytypes,

Diamond and Related Materials 17 (2008) 356–364 ( abstract )

183. J. Hernandez-Paredes, D. Glossman-Mitnik, H.E. Esparza-Ponce, M.E. Alvarez-Ramos and A. Duarte-Moller,

Band structure, optical properties and infrared spectrum of glycine-sodium nitrate crystal,

Journal of Molecular Structure 875 (2008) 295–301 ( abstract )

184. Hu Cui-E, Sun Li-Li, Zeng Zhao-Yi and Chen Xiang-Rong, Pressure and Temperature Induced Phase Transition of ZnS

from First-Principles Calculations, Chinese Phys. Lett. 25 (2008) 675–678 ( abstract )

185. Lian Dan et al., High-Pressure Behaviour of β-HMX Crystal Studied by DFT-LDA,

Chinese Phys. Lett. 25 (2008) 899–902 ( abstract)

186. Chen Xiang-Rong, Hu Cui-E, Zeng Zhao-Yi and Cai Ling-Cang, First-Principles Calculations for Elastic Properties of ZnS

under Pressure, Chinese Phys. Lett. 25 (2008) 1064–1067 ( abstract)

2008 CASTEP发表文章汇总

187. Zeng Zhao-Yi, Liu Zhong-Li, Chen Xiang-Rong, Cai Ling-Cang and Jing Fu-Qian, Structures and Equation of State of ε-Fe

under High Pressure, Chinese Phys. Lett. 25 (2008) 1757–1760 ( abstract)

188. Yang Xiao-Cui et al., Theoretical Prediction for Structural Stabilities and Optical Properties of SrS, SrSe and SrTe under

High Pressure, Chinese Phys. Lett. 25 (2008) 1807–1810 ( abstract)

189. Cui Hong-Ling, Chen Xiang-Rong, Ji Guang-Fu and Wei Dong-Qing, Structures and Phase Transition of GaAs under

Pressure, Chinese Phys. Lett. 25 (2008) 2169–2172 ( abstract)

190. Meng Cong-Sen, Zhao Zeng-Xiu and Yuan Jian-Min, Radiative Transition Line Shape in Warm and Dense Argon Plasma: a

Two-Centre Model Study, Chinese Phys. Lett. 25 (2008) 2452–2455 ( abstract)

191. Liu Yan-Hui et al., Phase Transition and Optical Properties of Solid Oxygen under High Pressure: A Density Functional

Theory Study, Chinese Phys. Lett. 25 (2008) 2610–2613 ( abstract)

192. Chen Dong et al., First-Principles Calculations of Elastic Properties of LaNi5 Compound, Chinese Phys. Lett. 25 (2008)

2950–2953 ( abstract)

193. Gao Ting-Ge, Yi Jue-Min, Zhou Zi-Yao and Hu Xiao-Dong, First Principles Study of Aluminium Vacancy in Wurtzite

Aluminium Nitride, Chinese Phys. Lett. 25 (2008) 2989–2992 ( abstract)

194. Tang Jin-Long, Zhu Jun, Qin Wen-Feng, Xiong Jie and Li Yan-Rong, Ab initio study of oxygen-vacancy LaAlO3 (001)

surface, Chinese Physics B 17 (2008) 655–661 ( abstract )

195. Cheng Yan, Lu Lai-Yu, Jia Ou-He and Chen Xiang-Rong, Phase transition and thermodynamic properties of SrS via

first-principles calculations, Chinese Physics B 17 (2008) 1355–1359 ( abstract )

196. Zhu Jun, Yu Jing-Xin, Wang Yan-Ju, Chen Xiang-Rong and Jing Fu-Qian, First-principles calculations for elastic properties

of rutile TiO2 under pressure, Chinese Physics B 17 (2008) 2216–2221 ( abstract )

197. San Xiao-Jiao, He Zhi, Ma Yan-Ming, Cui Tian, Liu Bing-Bing and Zou Guang-Tian, Electronic structure and optical

properties of LiXH3 and XLiH3 (X = Be, B or C), Chinese Physics B 17 (2008) 2222–2228 ( abstract )

198. Xiong De-Ping, Zhou Shou-Li, Wang Qi, and Ren Xiao-Min, First-principles investigation of BAs and BxG1-xAs alloys,

Chinese Physics B 17 (2008) 3062–3066 ( abstract )

199. K.Haddadi, L.Louail, D.Maouche, Elastic Properties of Potassium Halides under Pressure,

Journal of Materials Science and Technology 24 (2008) 241–244 ( abstract )

200. V. J. Keast and M. Bosman, Applications and theoretical simulation of low-loss electron energy-loss spectra,

Materials Science and Technology 24 (2008) 651–659 ( abstract )

201. A. Bouhemadou, Structural and elastic properties under pressure effect of Hf2AlN and Hf2AlC,

High Pressure Research 28 (2008) 45–53 ( abstract )

202. G. K. P. Dathara and D. S. Mainardi, Structure and dynamics of Ti-Al-H compounds in Ti-doped NaAlH4,

Molecular Simulation 34 (2008) 201–2103 ( abstract )

203. David Guzman, Miguel Cruz and Chumin Wang, Electronic and optical properties of ordered porous germanium,

Microelectronics Journal 39 (2008) 523–525 ( abstract )

204. Junjie Wang et al., Theoretical Investigation for the Active-to-Passive Transition in the Oxidation of Silicon Carbide,

Journal of the American Ceramic Society 91 (2008) 1665–1673 ( abstract )

2008 CASTEP发表文章汇总

205. Zhigang Zhu et al., Theoretical Study on Electronic and Electrical Properties of Nanostructural ZnO,

Japanese Journal of Applied Physics 47 (2008) 2999–3006 ( abstract )

206. John Tomkinson, Jennifer Riesz, Paul Meredith and Stewart F. Parker, The vibrational spectrum of indole: An inelastic

neutron scattering study, Chemical Physics 345 (2008) 230–238 ( abstract )

207. F.N. Skomurski, L.C. Shuller, R.C. Ewing and U. Becker, Corrosion of UO2 and ThO2: A quantum-mechanical

investigation, Journal of Nuclear Materials 375 (2008) 290–310 ( abstract )

208. Katie R. Mitchell-Koch, Adam J. Matzger, Evaluating computational predictions of the relative stabilities of polymorphic

pharmaceuticals, Journal of Pharmaceutical Sciences 97 (2008) 2121–2129 ( abstract )

209. Hanyue Zhao and Nanxian Chen, An inverse adhesion problem for extracting interfacial pair potentials for the Al(0 0

1)/3C-SiC(0 0 1) interface, Inverse Problems 24 (2008) 035019 ( abstract )

210. XianHua Hou et al., Ab initio study of the effects of Ag/Mn doping on the electronic structure of LiFePO4,

Chinese Science Bulletin 53 (2008) 1763–1767 ( abstract )

211. Y. Ding et al., First-principles study of γ-Si3N4 with generalized gradient approximation and local density approximation,

International Journal of Modern Physics B 22 (2008) 2157–2167 ( abstract )

212. Xiaojun Xie et al., Structural study of cubic pyrochlores based on quantum mechanical simulation,

Ceramics International 34 (2008) 689–693 ( abstract )

213. S. Ye, C.-H. Wang, Z.-S. Liu, J. Lu and X.-P. Jing, Photoluminescence and energy transfer of phosphor series

Ba2-zSrzCaMo1-yWyO6:Eu,Li for white light UVLED applications, Applied Physics B 91 (2008) 551–557 ( abstract )

214. Ping Qian, Hui-Jun Tian, Jiang Shen and Nan-Xian Chen, Atomistic simulation on the structure and thermodynamic

properties of the UCu5Al7 derivatives, Modelling Simul. Mater. Sci. Eng. 16 (2008) 045004 ( abstract )

215. A Bouhemadou, Theoretical study of the structural, elastic and electronic properties of the GeX2O4 (X = Mg, Zn, Cd)

compounds under pressure, Modelling Simul. Mater. Sci. Eng. 16 (2008) 055007 ( abstract )

216. Cheng Yan, Lu Lai-Yu, Jia Ou-He and Gou Qing-Quan, First-Principle Calculations for Transition Phase and Elastic

Properties of SrS, Communications in Theoretical Physics 49 (2008) 1611–1614 ( abstract )

217. Jia-Jin Tan et al., Elastic and Thermodynamic Properties of CdSe from First-Principles Calculations,

Communications in Theoretical Physics 50 (2008) 220–226 ( abstract )

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