Ab initio investigations of the perovskite and K2NiF4 phases in the Cs-Ca-H system

被引：2

作者：

Matar, S. F. ^{[1
]}

Nakhl, M. ^{[2
]}

Al Alam, A. F. ^{[3
]}

Zakhour, M. ^{[2
]}

Ouaini, N. ^{[3
]}

机构：

[1] Univ Bordeaux, CNRS, ICMCB, F-33600 Pessac, France

[2] Univ Libanaise, Fac Sci, LCPM, Fanar, Lebanon

[3] Univ St Esprit Kaslik, Fac Sci, URA GREVE, Jounieh, Lebanon

来源：

SOLID STATE SCIENCES | 2011年 / 13卷 / 03期

关键词：

Ionic hydrides; Cs-Ca-H system; DFT; VASP; ASW; PAW-GGA; AUGMENTED-WAVE METHOD; ELECTRONIC-STRUCTURE; HYDRIDE; CRYSTAL; CSCAH3;

D O I：

10.1016/j.solidstatesciences.2010.12.027

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

Deriving the energy volume equation of state within DFT for CsCaH3 and Cs2CaH4 has allowed predicting significant changes within the ionic behavior of hydrogen. In Cs2CaH4, apical H1 and equatorial H2 are found as less and more ionic respectively as compared to the perovskite hydride. This leads to a larger overall binding both from energy differences and chemical bonding analysis. (C) 2010 Elsevier Masson SAS. All rights reserved.

引用

页码：569 / 573

页数：5

共 20 条

[1] Interpretation of ab initio total energy results in a chemical language:: I.: Formalism and implementation into a mixed-basis pseudopotential code [J].