Ab Initio Study of the Magnetism and Half-Metallic Properties of d 0 Quaternary Heusler Alloys BaNYO (Y = K, Rb, and Cs)
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First-Principles Study of Magnetism and Half-Metallic Properties of the d0 Quaternary Heusler Alloys BaNYO (Y = K, Rb and Cs) S. Benatmane 1) , S. Cherid Facult´ e des Sciences et techniques, D´epartement des sciences et techniques, Universit´e Abdelhamid Ibn Badis de Mostaganem, 27000 Mostaganem, Alg´erie Laboratoire de Mod´elisation et Simulation en Sciences des Mat´eriaux, Universit´ e Djillali Liab` es de Sidi Bel-Abb`es, 22000 Sidi Bel-Abbes, Alg´ erie Submitted 20 April 2020 Resubmitted 2 May 2020 Accepted 3 May 2020
First-principles theory was applied to investigate the electronic, elastic, magnetic, and half-metallic behaviors of the newly designed quaternary Heusler compounds BaNYO (Y = K, Rb and Cs) without 3d transition metal elements. However, elastic properties show that our compounds are ductile and anisotropic. The calculated results show that our compounds are half-metallic with an integer magnetic moment of 2.00 µB at the equilibrium lattice parameter, with 100 % spin polarization around the Fermi level, which follows the famous Slater–Pauling rule, Mtot = 16 − Zt, Mtot is the total magnetic moment and Zt is the total number of valence electrons. Based on its equilibrium and strained lattice constants, the magnetic and half-metallic behaviors of this compound have been discussed in detail. Large half-metallic gaps of BaNYO (Y = K, Rb and Cs) compounds of 0.95, 0.90 and 0.85 eV, respectively have been found in our work, which is nearly larger than any previous study. Furthermore, the calculated negative formation energy and cohesive energy indicate that these two alloys have good chemical stability. This theoretical investigation provides further insight into the application of BaNYO compounds as spintronic materials. DOI: 10.1134/S0021364020120012
1. Introduction. The half-metallic ferromagnets (HMFs) materials with different structures, including Heusler structures, binary compounds with rock-salt and zinc-blende structures have attracted more and more researchers and scholars to investigate [1–3] due to their complete (100 %) spin polarization at the Fermi level where one spin channel is semiconducting (or insulating) behavior with an obvious band gap around the Fermi level (EF ), while the other is metallic character [4]. The HMFs have potential advantages in spintronic applications as giant magnetoresistance (GMR), tunneling magnetoresistance (TMR), magnetic tunnel junctions (MTJs), and spin injectors to semiconductors [5]. Therefore, many scientists focus on the studies about this type of materials both experimentally and theoretically. The history of Heusler compounds can be traced back to 1903 by Friedrich Heusler [6], they have three main types namely half-Heusler [7–10], full-Heusler [11–13], and quaternary Heusler (EQH) [14–17], given by the general formulas XYZ, X2 YZ and XYMZ respec1) e-mail:
tively, where X, Y, M are transition-metal elements and Z is a main group element. By replacing an X with M, the Heusler system can be changed from full-Heusler to EQH. The half-metallic properti
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