The Electronic and Magnetic Properties of New Full-Heusler Compounds: M2IrSi (M=Ti, Cr and Mn)

Abstract

The half-metallic properties of M₂IrSi (M=Ti, Cr and Mn) full-Heusler compounds are studied within the framework of Density Functional Theory (DFT). The ferromagnetic (FM) and non-magnetic (NM) states are compared in Hg₂CuTi and Cu₂MnAl prototype structures. The FM states in Hg₂CuTi structure have been found energetically more stable than NM states for M₂IrSi (M=Ti, Cr and Mn) full-Heusler compounds. Due to this stability, all calculations are performed for FM-state. The spin-polarized calculations show that the spin-up electrons of Ti₂IrSi compound has metallic nature while spin-down electrons have semiconduction behavior with an energy gap of 0.89 eV. Cr₂IrSi compound has metallic properties in both spin-up and spin-down electrons. The spin-up electrons of Mn₂IrSi compound has metallic nature while spin-down electrons have semiconduction behavior with an energy gap of 0.41 eV around the Fermi level. Finally, Ti₂IrSi compound is a conventional half-metallic ferromagnet and Cr₂IrSi compound is metallic ferromagnet within2.73 and 1.0 µ_B/f.u.magnetic moment, respectively. Mn₂IrSi full-Heusler compound is a true half-metallic ferromagnet within 3.0 µ_B/f.u. magnetic moment.

Keywords

• Half-metal,Density Functional Theory,Magnetic Property,Electronic Structure

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