Half-metallic ferromagnetic property of FeTiS₂ based on first principles

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• 作者：Yanrui Guo ; Huiyu Yan ; Guoying Gao ; Qinggong Song
• 关键词：Intercalation compounds ; Density function theory ; Half-metallic ferromagnetic ; FeTiS₂
• 刊名：Physica B
• 出版年：2010
• 出版时间：1 January 2010
• 年：2010
• 卷：405
• 期：1
• 页码：277-280
• 全文大小：306 K

文摘

Based on density function theory and by using the full-potential linearized augmented plane-wave method within a generalized gradient approximation, the electronic properties of Fe_xTiS₂ (x=1/4, 1/3, 1) have been calculated. The results show that FeTiS₂ exhibits nearly half-metallic ferromagnetic character with about 100 % carrier spin polarization around the E_F at the equilibrium lattice constant. When we change a and c with equal ratio, the half-metallic ferromagnetic property of FeTiS₂ is maintained up in the range of 99–101 % and 109–112 % of its equilibrium lattice parameters. The half-metallic ferromagnetic property can also be found in Fe_1/4TiS₂ and Fe_1/3TiS₂ when their lattice parameters expand to 110–111 % and 108–111 % of equilibrium lattice constants, respectively. The spin up and spin down bands of the Fe-3d components show large splitting in FeTiS₂. The magnetic moment of FeTiS₂ per formula unit is 2.0 μ_B, most of which comes from the Fe atom.