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

Table 3

Mechanical properties calculated from elastic constants of CaHfS₃.

				BR	B	G	B/G	E
GGA-PBE	47.24	44.58	81.26	80.27	80.76	45.91	1.76	115.78	0.26	0.31
GGA + U	40.83	38.29	73.20	72.82	73.0	39.56	1.85	105.11	0.27	0.34