Determination of Structural, Electronic, and Elastic Properties of SnTiO3 using Density Functional Theory

Abstract

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.

Keywords

• temperature
• density functional theory (dft)
• electronic properties
• ferroelectric material