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...

Full description

Saved in:
Bibliographic Details
Published in:Materials research express 2018-02, Vol.5 (2), p.25701
Main Authors: Rajpoot, Priyanka, Rastogi, Anugya, Verma, U P
Format: Article
Language:English
Subjects:
bonding
electronic structure
first principles
layered structure
optical properties
thermal properties
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary: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.
ISSN:2053-1591
2053-1591
DOI:10.1088/2053-1591/aaa803