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 µB/f.u.magnetic
moment, respectively. Mn2IrSi full-Heusler compound is a true
half-metallic ferromagnet within 3.0 µB/f.u. magnetic moment.
Half-metal Density Functional Theory Magnetic Property Electronic Structure
Bölüm | Physics |
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Yazarlar | |
Yayımlanma Tarihi | 1 Eylül 2018 |
Yayımlandığı Sayı | Yıl 2018 Cilt: 31 Sayı: 3 |