Prediction of half-metallic properties in TlCrS2 and TlCrSe2 based on density functional theory
Abstract
Half-metallic properties of TlCrS2, TlCrSe2 and hypothetical TlCrSSe have been investigated by first-principles all-electron full-potential linearized augmented plane wave plus local orbital (FP-LAPW+lo) method based on density functional theory (DFT). The results of calculations show that TlCrS2 and TlCrSSe are half-metals with energy gap (Eg) ∼0.12 eV for spin-down channel. Strong hybridization of p-state of chalchogen and d-state of Cr leads to bonding and antibonding states and subsequently to the appearance of a gap in spin-down channel of TlCrS2 and TlCrSSe. In the case of TlCrSe2, there is a partial hybridization and p-state is partially present in the DOS at Fermi level making this compound nearly half-metallic. The present calculations revealed that total magnetic moment keeps its integer value on a relatively wide range of changes in volume (-10% ÷ 10%) for TlCrS2 and TlCrSSe, while total magnetic moment of TlCrSe2 decreases with increasing volume approaching to integer value 3 μB.
- Publication:
-
Journal of Magnetism and Magnetic Materials
- Pub Date:
- August 2017
- DOI:
- 10.1016/j.jmmm.2017.03.054
- arXiv:
- arXiv:1702.03979
- Bibcode:
- 2017JMMM..435...69H
- Keywords:
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- First-principles calculations;
- Half-metallic properties;
- Spintronics;
- Condensed Matter - Materials Science
- E-Print:
- 13 pages, 10 figures