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

Table 1

Calculated values of equilibrium lattice constant, unit cell volume, bulk modulus, and its derivative of CaHfS₃ in comparison to existing works.

Source	Lattice parameters				B (GPa)
	a	b	c
Calculated value
(GGA-PBE)	6.561	7.015	9.592	441.476	73.4	3.86
GGA + U	6.58	7.04	9.63	446.45	71.8	3.79
Others
[28]	6.45	6.96	9.48	425.576	—	—
[29]	7.015	9.852	6.54	451.991	—	—
Expt.
[30]	6.983	9.537	6.518	434.078	—	—
[31]	6.52	6.98	9.54	434.162	—	—