Ab intio investigation of electronic and magnetic properties of Ca1-x TMx Te (TM = V, Cr, and Mn)

Abstract

The interesting characteristics of spintronics exhibit lower energy consumption, higher density, push up us to find new materials that can be functional for spintronics such as half metallic ferromagnets. Based on density functional theory (DFT) and using full potential linearized augmented plane waves and local orbitals (FP-LAPW + lo) method implemented in Wien2k package, we carried out a study of structural, electronic and magnetic properties of CaTe doped with V, Cr, and Mn for various concentrations namely x = 0.25, 0.125, and 0.0625. Tran-Blaha-modified Beck-Johnson potential (TB-MBJ) was used to investigate the electronic and magnetic properties. We found that: only Cr-doped compounds are half metallic ferromagnetic materials with 100% spin-polarisation at Fermi level (Ef) and their ferromagnetism stabilization maybe explained by Zener's double exchange mechanism. An integer integrated total magnetic moment per TM atom marked to be 3,4, and 5 in Bohr magneton(μB) for V, Cr, and Mn-doped compounds respectively. We found large half metallic gaps for Cr dopant compounds resulting from the strong p-d hybridization of 5p (Te) and 3d (Cr), which make them promising candidates for spintronic devices and applications.