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Structural, mechanical, and electronic properties of orthorhombic rhenium phosphide (Re 2 P) are systematically investigated by using first principles calculations. The elastic constants and anisotropy of elastic properties are obtained. The metallic character of Re 2 P is demonstrated by density of state calculations. The quasi-harmonic Debye model is applied to the study of the thermodynamic properties. The thermal expansion, heat capacities, and Grüneisen parameter on the temperature and pressure have been determined as a function of temperature and pressure in the pressure range from 0 to 100 GPa and the temperature range from 0 to 1600 K.

Theoretical Investigations on the Elastic and Thermodynamic Properties of Rhenium Phosphide