Electronic structure of the Heusler compound Fe2VAl and its point defects by ab initio calculations. Issue 2 (29th November 2016)

• Record Type: Journal Article
• Authors: Bandaru, Subrahmanyam; Jund, Philippe
• Is Part Of: Physica status solidi. Volume 254:Issue 2(2017)
• Page Start: n/a
• Page End: n/a
• Publication Date: 2016-11-29
• Subjects: ab initio calculations -- defects -- Fe2VAl -- formation energy -- Heusler compounds -- thermoelectrics; Solid state physics -- Periodicals; Solids -- Periodicals; Atomic structure -- Periodicals; 530.41
• DOI: 10.1002/pssb.201600441
• Languages: English
• ISSNs: 0370-1972

Abstract

Abstract : Density functional‐based first principles calculations are performed to study the electronic structure of Fe2 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 Fe2 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 Fe2 VAl which is found semiconducting in experiments and when using a hybrid functional1 . 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 FeV and VFe antisites induce a magnetic character to the system in agreement with experimental results.