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

Table 1

Computed values of lattice constants, unit cell volume, and bulk modulus for both SnTiO₃ and PbTiO₃.

	PbTiO3	SnTiO3
Lattice constant (Å)	a = 3.941 and c = 4.177 Å (our calculation)	a = 3.895 and c = 4.130 Å (our calculation)
	a = 3.904 and c = 4.152 Å (expt.) [15, 16]
	a = 3.81 and c = 4.6863 Å (theory) [10]	a = 3.807 and 4.538 Å (theory) [10]
Bulk modulus (GPa)	160.5	164.2
Unit cell volume (Å^3)	65.99	64.43
	67.892 [16]	65.771 [10]
Bulk modulus derivative	4.24	4.23