First-Principles Calculations of Structural, Elastic, and Electronic Properties  of CaXH3  and MgXH3 (X = Cr, V, Ti)

Name: First-Principles Calculations of Structural, Elastic, and Electronic Properties of CaXH3 and MgXH3 (X = Cr, V, Ti)
Creator: abdellah Elkaiem
Published: 2024-05-07T03:41:02.768Z
Keywords: Electronic Property of Condensed Matter

Elkaiem, abdellah

doi:10.17632/dskfz3pb6c.1

First-Principles Calculations of Structural, Elastic, and Electronic Properties of CaXH3 and MgXH3 (X = Cr, V, Ti)

Published: 7 May 2024| Version 1 | DOI: 10.17632/dskfz3pb6c.1

Contributor:

abdellah Elkaiem

Description

Calculations of structural, elastic, and electronic properties of the perovskite-type hydrides CaXH3 (X = Cr, V, Ti) and MgXH3 (X = Cr, V, Ti ) were investigated using the first-principles full-potential linearized augmented planewave method based on density functional theory calculations. We have investigated lattice parameters, bulk moduli, elastic constants, electronic structures and formation energies.

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Universite Kasdi Merbah Ouargla

First-Principles Calculations of Structural, Elastic, and Electronic Properties of CaXH3 and MgXH3 (X = Cr, V, Ti)

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