Research Highlights • Electronic, magnetic, elastic and thermoelectric properties of RbCrC alloy are investigated. • Material is half-metallic, ductile and anisotropic in nature. • The total magnetic moment (3[Formula: see text][Formula: see text]B) obeys the Slater–Pauling rule. • The HM RbCrC compound is identified as potential candidate for spintronic applications. • ZT calculated values of 0.89 and 0.94 make RbCrC a promising thermoelectric material candidate for use in future devices. The aim of this work is to investigate the half-metallicity behavior, elastic, thermodynamic and thermoelectric (TE) properties of the Heusler compound RbCrC using the generalized gradient approximation (GGA-PBE96) and the modified Becke–Johnson (mBJ) approach. The electronic band structures and density of states reveal that RbCrC is a half-metallic ferromagnet (HMF). The calculated total magnetic moment of 3[Formula: see text][Formula: see text]B follows the Slater–Pauling rule ([Formula: see text]). The half-metallicity character can be maintained in the 5.4–7.4 Å lattice constants range and the 0.8–1.2 [Formula: see text]/[Formula: see text] ratio range. Existence of half-metallic ferromagnetism in RbCrC makes it a promising material for practical applications in the spintronic field. Also, the RbCrC exhibits a ductile and anisotropic behavior. The quasi-harmonic Debye model (QHDM) is used to calculate the thermodynamic properties. The BoltzTraP code which is based on semi-classical Boltzmann theory (SCBT) is applied for calculating TE properties. According to the obtained figure of merit values (ZT between 0.89 and 0.94 from 50 K to 800 K), the RbCrC alloy remains a good candidate for thermoelectric applications.
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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