Determination of Structural, Electronic, and Elastic Properties of SnTiO3 using Density Functional Theory
The harmful effect of lead Pb2+ base materials like PbTiO3 on the environment and human
health has raised ecological concerns, which has led to the investigation of lead Pb2+ free
ferroelectric materials that are safe for the environment and human health and can be used in
technological applications. In this research, the structural, electronic, and elastic properties of
the cubic phase of SnTiO3 were investigated using first principle calculation. The electronic
structure calculation was done by using the generalized gradient approximation and PerdewBurke Ernzerhof (GGA-PBE) functional as implemented in the pseudopotential plane wave
approach within the framework of density functional theory (DFT) by using Quantum Espresso
open sources computer code. The convergence test of total energy concerning energy cut-off
wave function and k-point sampling was performed to ensure the accuracy of the calculations.
Thermo_pw code was employed to compute the elastic constant using the Quantum Espresso
software package and the result obtained was used to calculate mechanical parameters such as
the elastic properties, anisotropy factor A, shear modulus G, bulk modulus B, Young’s modulus
E, and Poison’s ratio n of the SnTiO3. Furthermore, Debye temperature and longitudinal and
transversal sound velocities were determined using the elastic constant. Therefore, the cubic
phase of SnTiO3 with a space group of (Pm3m) is a good ferroelectric material due to its Debye
temperature and the covalent bonding nature of the atom within the solid crystal of the material.