Electronic, magnetic, half-Metallic, pressure-induced elastic and curie temperature predictions of Zr2RhTl Heusler alloy: DFT and EFT studies

Abstract

ABSTRACT The DFT method investigated the total and partial magnetic moments, half-metallic characters, and pressure-dependent elastic properties of Zr2RhTl alloy. According to the ground state properties, the FM phase is more stable in energy than the AFM and NM phases. The Curie temperature value was obtained as 897.43 K with the help of the energy differences of the AFM and FM phases. The total magnetic moment of Zr2RhTl alloy was obtained as 2.00 µB/f.u. Partial magnetic moment values were obtained as 0.810, 0.506, 0.032, and 0.009 µB for Zr1, Zr2, Rh, and Tl atoms, respectively. All these total and partial magnetic moment values and Curie temperatures were supported by the Effective Field Theory (EFT) method. In addition, partial Curie temperatures of Zr2RhTl alloy were calculated by EFT separately for each element. The up-spins of Zr2RhTl alloy show metallic character in both the GGA and GGA + mBJ approximations, while the down-spins have band gaps of 0.698 and 0.699 eV, respectively. Electronic properties were also supported by GGA + U (U = 1, 2, 3 eV) interactions. Therefore, Zr2RhTl alloy is a true half-metallic ferromagnetic material. Zr2RhTl alloy was elastically stable, and the Debye temperature was calculated as 221.496 K at 0 GPa. All calculations obtained using two different methods (DFT and EFT) and two different approximations (GGA and GGA + mBJ) support each other. Therefore, Zr2RhTl alloy proved to be a very suitable material to be used as an alternative for spintronics.