2011-CASTEP文章汇总.docVIP

CASTEP Scientific References - 2011 Xin-Zheng Li, Brent Walker, and Angelos Michaelides, Quantum nature of the hydrogen bond, PNAS 108 (2011) 6369–6373 ( abstract ) A.V. Kolobov, M. Krbal, P. Fons, J. Tominaga and T. Uruga, Distortion-triggered loss of long-range order in solids with bonding energy hierarchy, Nature Chemistry 3 (2011) 311–316 ( abstract ) R. Bassiri et al., Probing the atomic structure of amorphous Ta2O5 coatings, Applied Physics Letters 98 (2011) 031904 ( abstract ) D. Y. He et al., Humidity effects on (001) BaTiO3 single crystal surface water adsorption, Applied Physics Letters 98 (2011) 062905 ( abstract ) Huiyang Gou et al., Energetic stability, structural transition, and thermodynamic properties of ZnSnO3, Applied Physics Letters 98 (2011) 091914 ( abstract ) Dongqiu Zhao et al., The effect of electronegative difference on the electronic structure and visible light photocatalytic activity of N-doped anatase TiO2 by first-principles calculations, Applied Physics Letters 98 (2011) 162107 ( abstract ) Shengjie Dong and Hui Zhao, First-principles studies on magnetic properties of rocksalt structure MC (M = Ca, Sr, and Ba) under pressure, Applied Physics Letters 98 (2011) 182501 ( abstract ) Qi-Jun Liu and Zheng-Tang Liu, First-principles generalized gradient approximation + U study of cubic CuAl2O4, Applied Physics Letters 99 (2011) 091902 ( abstract ) M. Marques et al., Crystal Structures of Dense Lithium: A Metal-Semiconductor-Metal Transition, Physical Review Letters 106 (2011) 095502 ( abstract ) Jian Sun, Dennis D. Klug, Chris J. Pickard, and Richard J. Needs, Controlling the Bonding and Band Gaps of Solid Carbon Monoxide with Pressure, Physical Review Letters 106 (2011) 145502 ( abstract ) H. Hedgeland et al., Weak Intermolecular Interactions in an Ionically Bound Molecular Adsorbate: Cyclopentadienyl/Cu(111), Physical Review Letters 106 (2011) 186101 ( abstract ) T. Matsuoka et al., Structural and Valence C