Research Article

The First-Principles Investigation of Structural Stability, Mechanical, Vibrational, Thermodynamic, and Optical Properties of CaHfS3 for Optoelectronic Application

Table 2

Calculated elastic constants of CaHfS3.

C11C22C33C44C55C66C12C13C23

GGA-PBE131.47164.27153.6146.8331.4455.1563.5540.4738.83
GGA + U106.17149.58135.4742.3527.7748.1861.7434.7237.26