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

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

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...

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Bibliographic Details
Published in:Solid state sciences Vol. 13; no. 3; pp. 569 - 573
Main Authors: MATAR, S. F, NAKHL, M, AL ALARM, A. F, ZAKHOUR, M, OUAINI, N
Format: Journal Article
Language:English
Published: Issy-les-Moulineaux Elsevier Masson 01-03-2011
Subjects:
Binding energy
Bonding
Condensed matter: electronic structure, electrical, magnetic, and optical properties
Condensed matter: structure, mechanical and thermal properties
Electron states
Equations of state
Equations of state of specific substances
Equations of state, phase equilibria, and phase transitions
Exact sciences and technology
Hydrides
Hydrogen storage
Methods of electronic structure calculations
Perovskites
Phases
Physics
Solid state
VASP
Vienna ab initio simulation package
Chemical analysis
Energy levels
ASW
PAW-GGA
Cesium
Cs-Ca-H system
Hydrides
Perovskites
Ionic hydrides
Equations of state
DFT
Binding energy
Chemical bonds
Density functional method
ASW calculations
Ab initio calculations
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Summary: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. Display Omitted
Bibliography:ObjectType-Article-2
SourceType-Scholarly Journals-1
ObjectType-Feature-1
content type line 23
ISSN:1293-2558
1873-3085
DOI:10.1016/j.solidstatesciences.2010.12.027