# 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 ( $$\hbox {Ba}_{1-x}\hbox {Cr}_{x}\hbox {Te}$$ Ba 1 - x Cr x Te ) compounds with compositions $$x = 0.25$$ x = 0.25 , 0.5, and 0.75, based on density functional theory with generalized 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 polarization 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 $$\hbox {Ba}_{1-x} \hbox {Cr}_{x}\hbox {Te}$$ Ba 1 - x Cr x Te compounds promising candidates for use in spintronics applications. 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

11 pages

/lp/springer_journal/theoretical-investigation-of-electronic-performance-half-metallicity-BBBe9X50Qm
Publisher
Springer Journals
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 ( $$\hbox {Ba}_{1-x}\hbox {Cr}_{x}\hbox {Te}$$ Ba 1 - x Cr x Te ) compounds with compositions $$x = 0.25$$ x = 0.25 , 0.5, and 0.75, based on density functional theory with generalized 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 polarization 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 $$\hbox {Ba}_{1-x} \hbox {Cr}_{x}\hbox {Te}$$ Ba 1 - x Cr x Te compounds promising candidates for use in spintronics applications.

### Journal

Journal of Computational ElectronicsSpringer Journals

Published: Jun 2, 2018

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