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

Authors : Ziya MERDAN, Evren G ÖZDEMİR

Pages : 940-952

View : 23 | Download : 10

Publication Date : 2018-09-01

Article Type : Research Paper

Abstract :The half-metallic properties of M 2 IrSi insert ignore into journalissuearticles values(M=Ti, Cr and Mn); full-Heusler compounds are studied within the framework of Density Functional Theory insert ignore into journalissuearticles values(DFT);. The ferromagnetic insert ignore into journalissuearticles values(FM); and non-magnetic insert ignore into journalissuearticles values(NM); states are compared in Hg 2 CuTi and Cu 2 MnAl prototype structures. The FM states in Hg 2 CuTi structure have been found energetically more stable than NM states for M 2 IrSi insert ignore into journalissuearticles values(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 Ti 2 IrSi compound has metallic nature while spin-down electrons have semiconduction behavior with an energy gap of 0.89 eV. Cr 2 IrSi compound has metallic properties in both spin-up and spin-down electrons. The spin-up electrons of Mn 2 IrSi compound has metallic nature while spin-down electrons have semiconduction behavior with an energy gap of 0.41 eV around the Fermi level. Finally, Ti 2 IrSi compound is a conventional half-metallic ferromagnet and Cr 2 IrSi compound is metallic ferromagnet within 2.73 and 1.0 µ B /f.u. magnetic moment, respectively. Mn 2 IrSi 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