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Investigations of Physical Properties of XTiH and Implications for Solid State Hydrogen Storage.

This study adopts density functional theory to predict and thoroughly investigate new types of perovskite compounds for solid state storage of hydrogen. CaTiH and MgTiH perovskite hydrides are chosen and investigated using density functional theory in terms of ground state properties, electronic, me...

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Publicado en:Zeitschrift für Naturforschung Section A: A Journal of Physical Sciences Vol. 74; no. 11; pp. 1023 - 1031
Autor principal: AL, Selgin
Formato: Artículo
Publicado: De Gruyter Nov2019
Materias:
Hydrogen storage
Elastic constants
Electronic band structure
Modulus of rigidity
Density functional theory
Brittle materials
Density of states
Acceso en línea:Ver este registro en EBSCOhost