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Half-Heusler alloys are anticipated to impact real applications for instance industrial waste heat recovery due to their high thermoelectric (TE) properties, good thermal stability, and excellent elastic properties. The state-of-the-art density functional theory (DFT) is used to calculate the electronic structure, magnetic, elastic, thermodynamic, and transport properties of the cubic CrMnS half-Heusler (HH) alloy. Ferromagnetic (FM) configuration is found to be energetically most favorable than non-magnetic (NM) and antiferromagnetic (AFM) states for the HH CrMnS alloy. The spin‐resolved band structure of HH CrMnS prevails its half‐metallicity at the Fermi level with a total magnetic moment of 1 μ B . The cohesive and formation energy analysis along with the phonon dispersion curve indicate that HH CrMnS is a chemically, thermodynamically, and vibrationally stable compound. Elastic properties for the studied compound show its mechanical stability, anisotropic & brittle nature with high hardness, and Debye temperature of 410 K. Thermodynamic parameters are also calculated which depict the stability of the studied alloy at varied pressure and temperature. Furthermore, thermoelectric (TE) properties indicate that HH CrMnS alloy has a maximum value of power factor (PF) equal to 3.3 × 1011 WK−2 m−1 s−1 at 1000 K and ZT value of 0.72 at 600 K. The vibrational and mechanical stability, higher bandgap (~ 0.96 eV) and 100% spin-polarization demonstrate that HH CrMnS can be a potential alloy for TE and spintronic applications. [ABSTRACT FROM AUTHOR]

This study reports a systematic density functional theory-based analysis on electronic properties of individual doping and codoping of Ti and Ce into GaN. In the case of codoped GaN, the placement of Ti and Ce at nearest neighbour sites appeared as the most stable configuration. The unoccupied states in the case of individual doped material are observed to become occupied after codoping, and a metal-to-metal charge transfer of the Ti-N-Ce character is observed in the material. The interaction between dopants suggests 4f-5d-CB hybridization that opens the way to the exploitation of novel luminescence phenomena. A model showing charge transfer and interaction between the dopants is proposed. [ABSTRACT FROM AUTHOR]