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 )