First-Principles Calculations to Investigate the Mechanical Structure and Optical Properties of Lead Halide Perovskite CH₃NH₃PbI₃

Table 1

Computed elastic constants such as C₁₁, C₁₂, C₄₄, bulk modulus (B), shear modulus (G), B/G ratio, Young’s modulus (E), Poisson’s ratio (υ), and anisotropy factor (A).

Computed elastic constants	This work	Computational results, Feng and Ciao, 2014
C11	26.87	27.1
C12	8.6	11.1
C44	10.57	9.2
B	15.8	16.4
E	20.6	22.2
G	7.6	8.7
(υ)	0.25	0.28
B/G	2.08	1.89
A	0.6	—