First Principles Study of Stability and Electronic Structure οf TMH and TMH_2 (TM = Y, Zr, Nb)

• Authors: S. Kanagaprabha , A. Asvinimeenaatci , G. Sudhapriyanga , A. JemmyCinthia , R. Rajeswarapalanichamy , K. Iyakutti
• Languages of publication: EN

Abstracts

EN

First principles calculations are performed by using Vienna ab initio simulation package within the framework of density functional theory to understand the electronic and structural properties of yttrium, zirconium and niobium hydrides. The equilibrium lattice constant, the bulk modulus, the total density of states and charge density distribution are analyzed in comparison with the available experimental and theoretical data. The X-ray diffraction pattern is also simulated to estimate the lattice constants of these hydrides. The formation energies are computed for rock-salt and fluorite structures using density functional theory. The calculated elastic constants obey the necessary stability conditions. A detailed analysis of the changes in density of states and electron density upon hydride formation has allowed us to understand the formation of these hydrides.

Keywords

EN

71.20.Be; 71.15.Mb; 73.20.At; 62.20.de

Discipline

• 62.20.de: Elastic moduli
• 73.20.At: Surface states, band structure, electron density of states
• 71.20.Be: Transition metals and alloys
• 71.15.Mb: Density functional theory, local density approximation, gradient and other corrections

• Publisher: Institute of Physics, Polish Academy of Sciences
• Journal: Acta Physica Polonica A
• Year: 2013
• Volume: 123
• Issue: 1
• Pages: 126-131

Dates

published

2013-01

received

2012-04-20

(unknown)

2012-08-30

Contributors

author

S. Kanagaprabha

• Kamaraj College, Tuticorin, Tamil nadu-628003, India

author

A. Asvinimeenaatci

• N.M.S.S. Vellaichamy Nadar College, Madurai, Tamil nadu-625019, India

author

G. Sudhapriyanga

• N.M.S.S. Vellaichamy Nadar College, Madurai, Tamil nadu-625019, India

author

A. JemmyCinthia

• N.M.S.S. Vellaichamy Nadar College, Madurai, Tamil nadu-625019, India

author

R. Rajeswarapalanichamy

• N.M.S.S. Vellaichamy Nadar College, Madurai, Tamil nadu-625019, India

author

K. Iyakutti

• SRM University, Chennai, Tamil Nadu-603203, India

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Identifiers

DOI

10.12693/APhysPolA.123.126