Abstract
Most of the physical properties of cubic structure compounds XH2(X = Ce, Pr, Tb, Ho) have not yet been developed. This study aims to study their structure, elasticity, dynamics and thermal properties. Based on our calculated elastic constants, we calculated the bulk modulus, shear modulus, Young's modulus, the brittle/ductile properties, Poison's ratio, anisotropy factor, Debye temperature, and sound velocities of XH2(X = Ce, Pr, Tb, Ho). In particular, the dynamic characteristics of the XH2(X = Ce, Pr, Tb, Ho) were studied in detail, and the infrared and Raman active modes were determined. According to the calculated elastic constant and phonon spectrum, the cubic structure of XH2 (X = Ce, Pr, Tb, Ho) is mechanically and dynamically stable. The thermal functions such as phonon contributions to the internal energy, the Helmholtz free energy, the entropy and specific heat under high temperatures are also obtained.
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