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arXiv · 1702.03979

Prediction of half-metallic properties in TlCrS2 and TlCrSe2 based on density functional theory

F. M. Hashimzade·D. A. Huseinova·Z. A. Jahangirli·B. H. Mehdiyev
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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 3μB.

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F. M. Hashimzade, D. A. Huseinova, Z. A. Jahangirli, B. H. Mehdiyev. 2017-02-13. Prediction of half-metallic properties in TlCrS2 and TlCrSe2 based on density functional theory. https://doi.org/10.1016/j.jmmm.2017.03.054

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