Systematic investigation of structural, electronic, optical and thermal properties of ternary MoAlB; an ab initio approach

Structural, electronic, optical and thermal properties of molybdenum aluminum boride (MoAlB) have been analyzed systematically using the full potential linearized augmented plane wave method based on density functional theory at ambient condition as well as high pressure and high temperature. Densit...

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Published in:Materials research express 2018-02, Vol.5 (2), p.25701
Main Authors: Rajpoot, Priyanka, Rastogi, Anugya, Verma, U P
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Language:English
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bonding
electronic structure
first principles
layered structure
optical properties
thermal properties
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description Structural, electronic, optical and thermal properties of molybdenum aluminum boride (MoAlB) have been analyzed systematically using the full potential linearized augmented plane wave method based on density functional theory at ambient condition as well as high pressure and high temperature. Density of states and band structure calculation reflect the metallic character of MoAlB. In addition to this, the electron charge density calculation reveals the strong covalent bonding, in between 'B' atoms as well as 'Mo' and 'B' atoms. Optical parameters exhibit anisotropic nature and MoAlB become transparent in ultraviolet region for the radiation of energy above 25 eV. The thermal properties were investigated by using the quasi-harmonic Debye model at high temperature and high pressure.
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subjects bonding
electronic structure
first principles
layered structure
optical properties
thermal properties
title Systematic investigation of structural, electronic, optical and thermal properties of ternary MoAlB; an ab initio approach
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