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{\mu}B.
Keywords
Cite
@article{arxiv.1702.03979,
title = {Prediction of half-metallic properties in TlCrS2 and TlCrSe2 based on density functional theory},
author = {F. M. Hashimzade and D. A. Huseinova and Z. A. Jahangirli and B. H. Mehdiyev},
journal= {arXiv preprint arXiv:1702.03979},
year = {2017}
}
Comments
13 pages, 10 figures