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

• Published in: Journal of magnetism and magnetic materials 2017-08, Vol.435, p.69-75
• Main Authors: Hashimzade, F.M., Huseinova, D.A., Jahangirli, Z.A., Mehdiyev, B.H.
• Format: Article
• Language: English
• Subjects: Chemical reactions; Density; Density functional theory; Density of states; Energy gap; Fermi level; First-principles calculations; Half-metallic properties; Magnetic fields; Magnetic moments; Mathematical analysis; Metals; Spintronics; Studies
• ISSN: 0304-8853; 1873-4766
• DOI: 10.1016/j.jmmm.2017.03.054

•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).•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 TlCrSe2 decreases with increasing volume, approaching to integer value 3μB.•The states at the Fermi level in the case of spin-up channel consist of a hybridization of p-states of the atom S(Se) with d-states of Cr. 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) ∼0.12eV 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.