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 ) ,