Theoretical Investigation of Electronic Structures, Elastic, and Magnetic Properties of Rh₂CrGe Full-Heusler Alloy

Abstract

In this paper, we have investigated the structural, elastic, electronic, and magnetic properties of Rh2CrGe full-Heusler alloy in the regular type (Cu2MnAl, prototype L21) phase by using the first-principle methods of density functional theory with local spin-density approximation. We have found that Rh2CrGe is stable in the ferromagnetic configuration. This result is confirmed by the calculated cohesive energies. The stability criteria show that Rh2CrGe is mechanically stable in L21 structure. The spin-polarized electronic structures depicted a metallic character. The calculated total magnetic moment of 3.78 µB is not in agreement to the value of 4 µB of the Slater-Pauling rule. Therefore the Rh2CrGe full-Heusler alloy is metallic ferromagnet in nature.

Mechanical and Thermal Behavior of Semiconducting Cadmium Oxide at High-Pressure

“…In the case of hydrostatic compression, the incompressibility of the material could be characterized by the bulk modulus [12][13][14][15]. If we consider the Vinet universal equation of state (EOS) model [11], the isothermal bulk modulus B of the material could be given with the following expression [17][18][19]:…”

First-principles study of the structural, electronic, and elastic properties of Sc2SiX (X=C, N)

“…To confirm the structural stability we have calculated the cohesive energy of each compound using Eq. (2) [5,25,30]. Coh , E Si Coh , E C Coh , E N Coh are the isolated atomic energies of the pure constituents [25].…”

A novel theoretical study of elastic and electronic properties of Os2YAl, (Y=Sc, Ti, V) Heusler Alloys

“…Heusler alloys were discovered in 1903 by Fritz Heusler, they are gaining more and more attention from researchers [1]. Full and Half-Heusler alloys have a broad family of multifunctional materials for spintronic compound [2][3][4][5][6][7][8], shape memory alloys [9], superconducting ground state [10], and thermoelectric materials [11], Heusler alloys have Slater-Pauling behavior [12], higher curie temperature [13][14][15], Heusler's alloys are important materials in terms of their interesting properties such as electronic localization, itinerant magnetism, antiferromagnetism, helimagnetism, Pauli paramagnetism or the behavior of heavy fermions [16], Many researchers have discovered some full-Heusler alloys are not half-metals, but they present a metallic character because of the metallic nature of their spin-polarized electronic structures [17][18][19][20]. Among full-Heusler alloys, the Rh2CrGe [17] and Rh2MnTi alloys [18] which showed the metallic character, due to overlap between valence bands and conduction bands at the Fermi level with the two spins channels.…”