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For the first time, we have reported in this study an ab initio investigation on elastic properties, Debye temperature, Mulliken population, Vickers hardness, and charge density of the two recently synthesized superconducting ScRhP and ScIrP pnictides. The optimized cell parameters show fair agreement with the experimental results. The mechanical stability of both ternary phosphides is confirmed...
Using first‐principles calculations, the structural, elastic, and electronic properties of MoAlB have been investigated. The optimized lattice constants exhibit fair agreement with the experimental results. The computed elastic constants satisfy the mechanical stability conditions for MoAlB. The Mo‐based boride MoAlB is elastically anisotropic and classified as brittle material. This boride is expected...
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