In the present work we have performed self-consistent ab-initio calculation using the full-potential linearized augmented plane-wave method (FP-LAPW), based on the density functional theory (DFT) as implemented in the Wien2k code to study the structural, electronic, magnetic, thermodynamic and thermoelectric properties of the half-heusler compound CrYSn ([Formula: see text], Sr) using generalized gradient approximation (GGA) described by Perdew–Burke–Ernzerhof (PBE), GGA+U and the modified Beck–Johnson correction (mBJ), the obtained results show that the compound is stable in the ferromagnetic state (FM) in [Formula: see text] phase on one hand and has a half-metallic character (metallic nature in spin up channel and semiconductor one in spin down channel with an indirect gap) on the other hand thus, the compound is a good candidate for spintronic applications, moreover it shows a very interesting thermoelectric predisposition in the minority spin or spin down channel at room temperature consisting of a very high Seebeck coefficient, high electrical conductivity and figure of merit near unity for the two compounds. The thermodynamic properties of CrCaSn and CrSrSn compounds using Gibbs code are studied for the first time. This study showed that these compounds can be used in extreme thermodynamic conditions. Since no experimental data were reported until now concerning this compound, our theoretical predictions of electronic, thermodynamic and thermoelectric properties are likely to be experimentally verified.
In this work, the first-principles density functional calculations of the structural, elastic, electronic, magnetic, thermal and thermoelectric properties of NiVSn half-Heusler compound are carried out. The exchange and correlation potential are treated by using Generalized Gradient approximation of Perdew, Burke and Ernzerhof (GGA-PBE), GGA plus Tran–Blaha-modified Becke–Johnson (mBJ-GGA) approach and mBJ-GGA+U where U is the Hubbard on-site Coulomb interaction correction (mBJ-GGA+U). Structural calculations revealed that NiVSn is stable in type 1 structure ferromagnetic state. Elastic properties show that our compound is mechanically stable, ductile and anisotropic. The results of the band structures and density of states display a half metallic behavior of NiVSn with an indirect bandgap of 0.476, 0.508 and 0.845 eV by using GGA-PBE, mBJ-GGA, and mBJ-GGA+U, respectively. The total magnetic moment calculated is integer of 1 [Formula: see text]B confirming a half metallic behavior of NiVSn and follows the well-known Slater–Pauling rule ([Formula: see text]); therefore, the studied compound is suitable for application in spintronic fields. The thermodynamic properties such as bulk modulus, the heat capacity, the Debye temperature, and the thermal expansion coefficient are investigated using quasi-harmonic Debye model (QHDM). The thermal results show that NiVSn can be applied in extreme temperature and pressure conditions. The thermoelectric properties are studied employing the BoltzTrap code. The calculated transport properties are very interesting for the spin-down channel with high electrical conductivity, high Seebeck coefficient, and figure of merit value approaching unity. As a result, the half-Heusler alloy NiVSn is a promoter for conventional thermoelectric materials.
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