Investigation of Electronic, Magnetic, Thermodynamic, and Thermoelectric Properties of Half-Metallic XLiSn (X = Ce, Nd) Alloys

摘要: We have investigated the electronic, magnetic, thermodynamic, and thermoelectric properties of half-Heusler CeLiSn NdLiSn using density functional theory. The materials crystallize in $$ F\overline{4}3m $$ structure with ferromagnetic state at optimized lattice parameter 6.73 A for 6.74 A NdLiSn. modified Becke-Johnson potential (mBJ) generalized gradient approximation (GGA) been used computation band structure, where mBJ shows a perfect half-metallic nature bands both alloys. calculated magnetic moment 1.0 μB 3.0 μB follow Slater-Pauling rule, interactions. temperature variation Seebeck coefficient p-type behavior room values 27 μV/K (43 μV/K) (NdLiSn). Pressure-dependent specific heat, Debye temperature, Gruneisen were to infer vibration stability high pressures.