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 )