Investigation of some heusler alloys for spintronic and thermoelectric applications using density functional theory

Abstract

newline Heusler alloys have piqued the interest of scientists because of their potential technical relevance and multifunctional applications. In this thesis, the structural, mechanical, dynamical, electronic, magnetic, thermoelectric and optical properties of quaternary and full Heusler alloys were performed using Full-Potential Linearized Augmented Planewave (FP-LAPW) method based on Density Functional Theory (DFT) as implemented in WIEN2K. The exchange-correlation potential was treated within the generalized gradient approximation (GGA). However, since GGA fails to provide accurate predictions of band gap, for better estimation of band gap values; Tran-Blaha modified Becke-Johnson approximation (TB-mBJ) is used. Spintronic materials, such as Diluted Magnetic Semiconductors (DMSs), multiferroics and Half-Metallic (HM) alloys, are highly relevant for academic research and practical applications. To understand the origin of ferromagnetism in these spintronic materials, the electronic structure has to be investigated. Many materials exhibit the HM property and HM Heusler alloys, with their high Curie temperature and Zinc Blende (ZB) structure, are particularly significant for spintronics.