Investigation of Elastic Behavior and Pressure Dependence for Rare Earth Metals

This study utilizes the HTEM (High-Temperature Elastic Moduli) program to calculate elastic properties, with structural relaxation and total energy computations performed via the VASP code. The dataset integrates elastic properties of rare-earth metals (Ce-Yb) under ambient pressure, along with data for light (Ce) and heavy (Yb) rare-earth systems under 0–15 GPa, comprising three components: (1) the RE file containing theoretical-experimental comparisons of elastic moduli (bulk modulus, shear modulus), Cauchy pressure, and electron occupation changes for Ce-Yb at ambient pressure; (2) high-pressure data for Ce and (3) Yb, which compile elastic properties, electron occupation numbers, and Cauchy pressure under 0–15 GPa across different theoretical methods (exchange-correlation functionals with f-electron inclusion, f-electron exclusion, and DFT+U) and structural configurations. The data files include elastic moduli, sound velocities (longitudinal/transverse), B/G ratios, electron occupation numbers, and Cauchy pressure, providing critical references for rare-earth material design and computational modeling of f-electron systems under varying pressures.