Estimation of sp–d exchange constants revisited

Abstract

We present a new computational method for estimating the sp–d exchange constant, , applicable to transition metal doped diluted magnetic semiconductors, transition metal oxides, and 2D- and 3D- dichalcogenides. The proposed method is based on results describing the variation of the magnetic features of a doped system with the variation of its magnetization density (M). The results for obtained with the proposed method are compared with the corresponding results, , obtained from estimations of the spin electron orbital splitting, ΔE VBM, at the valence band maximum (VBM). The latter is estimated in two ways; either directly from plots of the band structure calculations or by calculating the energy difference between the band-centers of the spin-up and spin-down electron density of states of the doped systems. Despite the inherent drawbacks in these two estimation methods for ΔE VBM, they lead to equivalent results and the corresponding are in good agreement with the ones. Ab initio results obtained for the 2D-MoS2 doped with 3d-series transition metals are presented to demonstrate the validity and applicability of the proposed computational schemes for obtaining . The proposed methods can be utilized as useful tools in the search of new materials for spintronics and valleytronics applications.