Insight into the Structural, Magneto-electronic, and Mechanical Characteristic of Y2MnZ (Z = Al, Ga, In) via DFT Computation

Autor: A. Bouhemadou, Rabah Khenata, Shah Khalid, Vipul Srivastava, S. Bin Omran, C. Zouaneb, T. Seddik, H. Meradji, Sikander Azam, F. Dahmane
Rok vydání: 2021
Předmět:
Zdroj: Journal of Superconductivity and Novel Magnetism. 35:141-153
ISSN: 1557-1947
1557-1939
Popis: The first-principle calculations of density functional theory were used to study the structural, electronic, magnetic, mechanic, and half-metallic behavior of Y2MnZ (Z = Al, Ga, In) within the spin generalized gradient approximation. These compounds can be experimentally synthesized due to their negative values of the calculated formation energies. Our calculations indicate that they are more stable in Cu2MnAl-type structure. The Hg2CuTi-type structure displays half-metallic characteristic with 100% spin polarization at the Fermi level. The value of calculated magnetic moment has an integer value of 2μB for Y2MnZ (Z = Al, Ga, In) in the Hg2CuTi-type structure which well matches with magnetic moments predicted from Slater–Pauling rule. Therefore, the Y2MnZ (Z = Al, Ga, In) in the Hg2CuTi-type structure is predicted to be a candidate for possible spintronics applications.
Databáze: OpenAIRE
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