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2023•Journal of Molecular ModelingRequires access

First-principle investigations of structural, electronic, thermal, and mechanical properties of AlP1−xBix alloys

Fayçal Oumelaz, Ouarda Nemiri, A. Boumaza, Hocine Meradji, Sebti Ghemid, R. Khenata, Saad Bin-Omran, R. Ahmed, Sofia Akbar Tahir

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Key concepts: WIEN2k, Debye model, Density functional theory, Ternary operation, Thermodynamics, Materials science, Bulk modulus, Plane wave

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