Structural, Electronic, Lattice Dynamic, and Elastic Properties of SnTiO₃ and PbTiO₃ Using Density Functional Theory

Table 2

Computed elastic properties of SnTiO₃ and PbTiO₃ as compared to the available theoretical results.

		C11	C33	C44	C66	C12	C13	B	G	B/G	N	E	A
PbTiO3	Our work	313.1	197.0	82.72	85.41	110.71	92.40	152.67	84.3	1.80	0.26	213.7	0.18
	Expt.	235 [20]	105	65.1	104	101	99	104 [21]
	Theory	280.5 [16]	279.7	98.6	98.6	118.5	118.5	172.4
SnTiO3	Our work	311.65	227.6	77.06	77.27	109.86	98.72	160.53	81.9	1.95	0.28	210.0	0.11