The electronic and magnetic properties of Ga1−xFexSb (x = 0.125, 0.25, 0.5) have been investigated using the first-principles calculations based on density functional theory (DFT) and DFT plus on-site repulsion scheme (DFT+U). We found that the Coulomb U parameter plays an important role in predicting the correct stable magnetic order. Using the DFT+U method, the ferromagnetic (FM) ordering is found to be the magnetic ground state for both concentrations 12.5% and 25%, where the DFT failed without on-site repulsion U-term correction. This failure of semi-local DFT functionals is the fingerprint of the correlated nature of Fe-3d electrons. This result is in good agreement with experiment. Increasing Fe concentration up to 50% changing the magnetic ground state from FM to antiferromagnetic (AF) phase. We have used the Heyd-Scuseria-Ernzerhof (HSE) method to calculate the unfolded band structure of supercell for Ga1−xFexSb for x = 0.125, in both FM and AF phases. The location of Fe-3d states in the calculation of the unfolded band structure showed a good accordance with recent resonance photoemission spectroscopy (RPES) experimental results. We have found that hole carriers have an important role at Fermi level E F . The rules of thumb to predict the stability of the ferromagnetism in Fe doped GaSb FMS have been discussed.
scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.
customersupport@researchsolutions.com
10624 S. Eastern Ave., Ste. A-614
Henderson, NV 89052, USA
Copyright © 2024 scite LLC. All rights reserved.
Made with 💙 for researchers
Part of the Research Solutions Family.