Phase stability, magnetic, electronic, half-metallic and mechanical properties of a new equiatomic quaternary Heusler compound ZrRhTiIn: A first-principles investigation

摘要: Abstract In this manuscript, we have studied the electronic, magnetic, half-metallic and mechanical properties of a new Zr-based equiatomic quaternary Heusler (EQH) compound, ZrRhTiIn using first-principles calculations. The generalized gradient approximation (GGA) calculation results imply that at its equilibrium lattice constant 6.70 A, is material (HMM) with considerable band gap (Ebg) 0.530 eV spin-filter/half-metallic band-gap (EHM) 0.080 eV in minority-spin channel. For ZrRhTiIn, formation energy −2.738 eV cohesive 21.38 eV indicate it thermodynamically stable according to theory. EHM arises from hybridization among Zr-4d, Ti-3d Rh-4d electrons. calculated total magnetic moment 2 μB, meeting well-known Slater-Pauling rule Mt = Zt −18. Furthermore, uniform strain tetragonal were applied work examine magneto-electronic behaviors system. Finally, show mechanically stable, ductile anisotropic.