Electronic structure of the Heusler compound Fe 2 VAl and its point defects by ab initio calculations
Author(s) -
Bandaru Subrahmanyam,
Jund Philippe
Publication year - 2017
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.201600441
Subject(s) - heusler compound , materials science , ab initio , condensed matter physics , electronic structure , fermi level , density functional theory , crystallographic defect , hybrid functional , ab initio quantum chemistry methods , computational chemistry , physics , chemistry , electron , quantum mechanics , molecule
Density functional‐based first principles calculations are performed to study the electronic structure of Fe 2 VAl and the formation energy of the intrinsic point defects such as vacancies, antisites, and interstitials. The ab initio calculations performed using an usual exchange‐correlation functional show that pure Fe 2 VAl is a non‐magnetic semimetal. Defects always change the density of states (DOS) near the Fermi level and alter the electronic properties of the system which could explain the anomalous nature of Fe 2 VAl which is found semiconducting in experiments and when using a hybrid functional [1][D. I. Bilc, 2011]. The relative stability of the different defects has been calculated and antisites appear to be the most favorable defects to form. Spin‐polarized electronic structure calculations reveal that defects like Vanadium vacancies and Fe V and V Fe antisites induce a magnetic character to the system in agreement with experimental results.