Investigation of structural, half-metallic and elastic properties of a new full-Heusler compound-Ir2MnSi


ÖZDEMİR E. G. , ESER E., MERDAN Z.

CHINESE JOURNAL OF PHYSICS, vol.56, no.4, pp.1551-1558, 2018 (Peer-Reviewed Journal) identifier identifier

  • Publication Type: Article / Article
  • Volume: 56 Issue: 4
  • Publication Date: 2018
  • Doi Number: 10.1016/j.cjph.2018.05.020
  • Journal Name: CHINESE JOURNAL OF PHYSICS
  • Journal Indexes: Science Citation Index Expanded, Scopus
  • Page Numbers: pp.1551-1558
  • Keywords: Electronic structure, Half-metal, Magnetic property, Ferromagnet, DFT, GENERALIZED GRADIENT APPROXIMATION, MAGNETIC-PROPERTIES, BAND-STRUCTURE, 1ST-PRINCIPLE PREDICTION, 1ST PRINCIPLES, CR, SI, FERROMAGNETISM, GE, FERRIMAGNETISM

Abstract

The electronic structure, magnetic and elastic properties of Ir2MnSi full-Heusler compound is studied within the framework of Density Functional Theory (DFT). The ferromagnetic (FM) and non-magnetic (NM) states are compared in Cu2MnAl and Hg2CuTi prototype structures. The ferromagnetic state in Cu2MnAl structure has been found energetically more stable than nonmagnetic state in these two types of structures. Due to this stability, all calculations are carried out for FM-state. The spin-polarized calculations show that the spin-up electrons of Ir2MnSi compound have metallic nature, but the spin-down electrons have semiconducting behavior with 0.55 eV energy gap around the Fermi level. The calculated Cauchy pressure and Poisson's ratio indicated that Ir2MnSi compound is a ductile material. Ir2MnSi compound is a half-metallic ferromagnet (HMF) and it has 5 mu(B) magnetic moment. This study will theoretically lead to experimental works in the spintronic field and its applications.