Title: 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.