Theoretical investigation of electronic performance, half-metallicity, and magnetic properties of Cr-substituted BaTe

Theoretical investigation of electronic performance, half-metallicity, and magnetic properties of... We have investigated the structural, electronic, and ferromagnetic properties of chromium (Cr)-doped rocksalt BaTe (Ba Cr Te) compounds with compositions x = 0.25, 0.5, and 0.75, based on density functional theory with general- 1−x x ized gradient approximation of Wu–Cohen (GGA-WC) and Tran–Blaha-modified Becke–Johnson (TB-mBJ) potential using the WIEN2k package. We found that the electronic structure showed half-metallic ferromagnetic character with spin polar- ization of 100 % around the Fermi level. In addition, the minority-spin bands depicted a half-metallic ferromagnetic (HMF) gap and half-metallic (HM) gap. The improved HMF and HM gaps found with the TB-mBJ potential are higher than with the GGA-WC approximation. These large HM gaps make Ba Cr Te compounds promising candidates for use in spintronics 1−x x applications. Keywords Cr-substituted BaTe · TB-mBJ approach · Half-metallic ferromagnetism · Electronic properties 1 Introduction In recent years, a new field of electronics called spintron- ics has been developing rapidly [1–3]. In this approach, the Khelifa Berriah electron spin is used as another degree of freedom for infor- khelifaberiah@gmail.com mation processing, offering a promising method to meet new Bendouma Doumi challenges [2,4]. Spintronics devices offer several advantages bdoummi@yahoo.fr compared with conventional electronics, including higher Allel Mokaddem speed and http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Journal of Computational Electronics Springer Journals

Theoretical investigation of electronic performance, half-metallicity, and magnetic properties of Cr-substituted BaTe

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Publisher
Springer US
Copyright
Copyright © 2018 by Springer Science+Business Media, LLC, part of Springer Nature
Subject
Engineering; Mathematical and Computational Engineering; Electrical Engineering; Theoretical, Mathematical and Computational Physics; Optical and Electronic Materials; Mechanical Engineering
ISSN
1569-8025
eISSN
1572-8137
D.O.I.
10.1007/s10825-018-1192-y
Publisher site
See Article on Publisher Site

Abstract

We have investigated the structural, electronic, and ferromagnetic properties of chromium (Cr)-doped rocksalt BaTe (Ba Cr Te) compounds with compositions x = 0.25, 0.5, and 0.75, based on density functional theory with general- 1−x x ized gradient approximation of Wu–Cohen (GGA-WC) and Tran–Blaha-modified Becke–Johnson (TB-mBJ) potential using the WIEN2k package. We found that the electronic structure showed half-metallic ferromagnetic character with spin polar- ization of 100 % around the Fermi level. In addition, the minority-spin bands depicted a half-metallic ferromagnetic (HMF) gap and half-metallic (HM) gap. The improved HMF and HM gaps found with the TB-mBJ potential are higher than with the GGA-WC approximation. These large HM gaps make Ba Cr Te compounds promising candidates for use in spintronics 1−x x applications. Keywords Cr-substituted BaTe · TB-mBJ approach · Half-metallic ferromagnetism · Electronic properties 1 Introduction In recent years, a new field of electronics called spintron- ics has been developing rapidly [1–3]. In this approach, the Khelifa Berriah electron spin is used as another degree of freedom for infor- khelifaberiah@gmail.com mation processing, offering a promising method to meet new Bendouma Doumi challenges [2,4]. Spintronics devices offer several advantages bdoummi@yahoo.fr compared with conventional electronics, including higher Allel Mokaddem speed and

Journal

Journal of Computational ElectronicsSpringer Journals

Published: Jun 2, 2018

References

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