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

Abstract

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