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Hydrostatic pressure induced structural instability and dielectric property of cubic BaZrO3 期刊论文
JOURNAL OF APPLIED PHYSICS, 2009, 卷号: 105, 期号: 4, 页码: 8
作者:  Zhu, C.;  Xia, K.;  Qian, G. R.;  Lu, C. L.;  Luo, W. Z.;  Wang, K. F.;  Liu, J.-M.
收藏  |  浏览/下载：99/0  |  提交时间：2021/02/02
ab initio calculations  antiferroelectricity  barium compounds  ferroelectric transitions  high-pressure solid-state phase transformations  permittivity  phonon dispersion relations  soft modes  
Hydrostatic pressure induced structural instability and dielectric property of cubic BaZrO(3) 期刊论文
Journal of Applied Physics, 2009, 卷号: 105, 期号: 4
作者:  C. Zhu;  K. Xia;  G. R. Qian;  C. L. Lu;  W. Z. Luo;  K. F. Wang;  J. M. Liu
Adobe PDF(465Kb)  |  收藏  |  浏览/下载：97/0  |  提交时间：2012/04/13
Ab Initio Calculations  Antiferroelectricity  Barium Compounds  Ferroelectric Transitions  High-pressure Solid-state Phase  Transformations  Permittivity  Phonon Dispersion Relations  Soft Modes  Interatomic Force-constants  Functional Perturbation-theory  Ab-initio  Effective Charges  Lattice-dynamics  Linear-response  Barium-titanate  Alpha-quartz  1st-principles  
Crystal structure prediction of LiBeH3 using ab initio total-energy calculations and evolutionary simulations 期刊论文
JOURNAL OF CHEMICAL PHYSICS, 2008, 卷号: 129, 期号: 23, 页码: 12
作者:  Hu, Chao-Hao;  Oganov, A. R.;  Wang, Y. M.;  Zhou, H. Y.;  Lyakhov, A.;  Hafner, J.
收藏  |  浏览/下载：98/0  |  提交时间：2021/02/02
ab initio calculations  beryllium compounds  crystal structure  density functional theory  desorption  energy gap  enthalpy  ground states  heat of formation  high-pressure solid-state phase transformations  hydrogen storage  lithium compounds  space groups  
Crystal structure prediction of LiBeH3 using ab initio total-energy calculations and evolutionary simulations 期刊论文
JOURNAL OF CHEMICAL PHYSICS, 2008, 卷号: 129, 期号: 23, 页码: 12
作者:  Hu, Chao-Hao;  Oganov, A. R.;  Wang, Y. M.;  Zhou, H. Y.;  Lyakhov, A.;  Hafner, J.
收藏  |  浏览/下载：79/0  |  提交时间：2021/02/02
ab initio calculations  beryllium compounds  crystal structure  density functional theory  desorption  energy gap  enthalpy  ground states  heat of formation  high-pressure solid-state phase transformations  hydrogen storage  lithium compounds  space groups  
Crystal structure prediction of LiBeH(3) using ab initio total-energy calculations and evolutionary simulations 期刊论文
Journal of Chemical Physics, 2008, 卷号: 129, 期号: 23
作者:  C. H. Hu;  A. R. Oganov;  Y. M. Wang;  H. Y. Zhou;  A. Lyakhov;  J. Hafner
Adobe PDF(813Kb)  |  收藏  |  浏览/下载：81/0  |  提交时间：2012/04/13
Ab Initio Calculations  Beryllium Compounds  Crystal Structure  Density  Functional Theory  Desorption  Energy Gap  Enthalpy  Ground States  Heat  Of Formation  High-pressure Solid-state Phase Transformations  Hydrogen  Storage  Lithium Compounds  Space Groups  Hydrogen-storage Materials  Density-functional Calculations  Lithium-beryllium Hydrides  Augmented-wave Method  Light-metal Hydrides  Electronic-structure  Aluminum Hydrides  Phase-transition  Stability  Csmgh3