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

Year 2018, Volume: 31 Issue: 3, 940 - 952, 01.09.2018

Ziya Merdan , Evren G. Özdemir

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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