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

TL;DR

This study uses density functional theory to predict half-metallic properties in TlCrS2, TlCrSe2, and TlCrSSe, revealing their electronic structures and magnetic behaviors relevant for spintronic applications.

Contribution

It provides first-principles predictions of half-metallicity in TlCrS2, TlCrSe2, and TlCrSSe, including their electronic gaps and magnetic moments, which were not previously reported.

Findings

TlCrS2 and TlCrSSe are half-metals with ~0.12 eV gap.

TlCrSe2 is nearly half-metallic with partial hybridization.

Magnetic moments remain integer over volume changes.

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.