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 )