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

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Hashimzade F., Huseinova D., Cahangirli Z., MEHDİYEV B.

Journal of Magnetism and Magnetic Materials, vol.435, pp.69-75, 2017 (SCI-Expanded, Scopus) identifier

  • Nəşrin Növü: Article / Article
  • Cild: 435
  • Nəşr tarixi: 2017
  • Doi nömrəsi: 10.1016/j.jmmm.2017.03.054
  • jurnalın adı: Journal of Magnetism and Magnetic Materials
  • Jurnalın baxıldığı indekslər: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Səhifə sayı: pp.69-75
  • Açar sözlər: First-principles calculations, Half-metallic properties, Spintronics
  • Açıq Arxiv Kolleksiyası: Məqalə
  • Adres: Bəli

Qısa məlumat

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 μB.