Half-Metallic and Half-Semiconductor Gaps in Cr-Based Chalcogenides: DFT + U Calculations

Half-Metallic and Half-Semiconductor Gaps in Cr-Based Chalcogenides: DFT + U Calculations Using full-potential linear-augmented plane waves plus local orbitals (FP-LAPW) method, within the generalized gradient approximation (GGA) and GGA +U (Hubbard Coulomb onsite correction) as well as the modified Becke-Johnson approach (mBJ-GGA and mBJ-GGA +U), we have carried out a systematic investigation of the structural, electronic, and magnetic properties of CrS, CrSe, and CrTe compounds in two competing phases: the zinc-blende (ZB) and wurtzite (WZ) structures. We obtained half-metallic (HM) gaps of 1.35 (2.32), 1.65 (2.49), and 1.52 (1.80) for the CrS, CrSe, and CrTe compounds, respectively, in the ZB phase within the GGA +U (mBJ-GGA +U) approach. The HM gaps are 1.78, 2.11, and 1.53 for CrS, CrSe, and CrTe compounds, respectively, in the WZ phase using the GGA +U . Notably, the CrSe and CrTe using the mBJ-GGA +U approach are a half-semiconductor (HSC) in the WZ phase. The HSC gaps are 0.94 and 0.25 eV for CrSe and CrTe compounds, respectively, while CrS has a HM gap of 2.30 eV. We observed a HSC-to-HM transition for the CrSe and CrTe crystal structures on application of strain. The CrS, CrSe, and CrTe compounds have a total magnetic moment of 4.0 µ per formula unit with the magnetization predominantly http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Journal of Superconductivity and Novel Magnetism Springer Journals

Half-Metallic and Half-Semiconductor Gaps in Cr-Based Chalcogenides: DFT + U Calculations

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Publisher
Springer US
Copyright
Copyright © 2018 by Springer Science+Business Media, LLC, part of Springer Nature
Subject
Physics; Strongly Correlated Systems, Superconductivity; Magnetism, Magnetic Materials; Condensed Matter Physics; Characterization and Evaluation of Materials
ISSN
1557-1939
eISSN
1557-1947
D.O.I.
10.1007/s10948-018-4756-y
Publisher site
See Article on Publisher Site

Abstract

Using full-potential linear-augmented plane waves plus local orbitals (FP-LAPW) method, within the generalized gradient approximation (GGA) and GGA +U (Hubbard Coulomb onsite correction) as well as the modified Becke-Johnson approach (mBJ-GGA and mBJ-GGA +U), we have carried out a systematic investigation of the structural, electronic, and magnetic properties of CrS, CrSe, and CrTe compounds in two competing phases: the zinc-blende (ZB) and wurtzite (WZ) structures. We obtained half-metallic (HM) gaps of 1.35 (2.32), 1.65 (2.49), and 1.52 (1.80) for the CrS, CrSe, and CrTe compounds, respectively, in the ZB phase within the GGA +U (mBJ-GGA +U) approach. The HM gaps are 1.78, 2.11, and 1.53 for CrS, CrSe, and CrTe compounds, respectively, in the WZ phase using the GGA +U . Notably, the CrSe and CrTe using the mBJ-GGA +U approach are a half-semiconductor (HSC) in the WZ phase. The HSC gaps are 0.94 and 0.25 eV for CrSe and CrTe compounds, respectively, while CrS has a HM gap of 2.30 eV. We observed a HSC-to-HM transition for the CrSe and CrTe crystal structures on application of strain. The CrS, CrSe, and CrTe compounds have a total magnetic moment of 4.0 µ per formula unit with the magnetization predominantly

Journal

Journal of Superconductivity and Novel MagnetismSpringer Journals

Published: Jun 1, 2018

References

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