Establishing the NiMo6Se8 Chevrel Phase as a Promising Material Using DFT
Gokhan Surucu,
Ozge Surucu,
Demet Usanmaz
et al.
Abstract:In this study, the NiMo6Se8 Chevrel phase is analyzed using Density Functional Theory (DFT) and the Vienna Ab‐initio Simulation Package (VASP). The analysis focuses on the phase's structural, electrical, and mechanical characteristics to fill gaps in the current literature. The presence of a rhombohedral crystal structure confirms its thermodynamic stability, as indicated by a negative formation enthalpy, which suggests that it can be synthesized under favorable conditions. The electronic properties of the pha… Show more
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