First-Principle Study of Structural and Electronic Properties of Cubic Strontium Titanate

Abstract

We have performed ab-initio investigation of SrTiO 3 with cubic structure, and have computed its structural and electronic properties. The calculations are performed using a plane wave expansion within the local density approximation and the pseudopotential approximation. Results are given for the lattice constant, bulk modulus and charge density. The lattice parameter and bulk modulus calculated for SrTiO 3 within LDA are 3.908 Å and 184.6832 GPa respectively. It is found that the calculated lattice parameter and bulk modulus are in good agreement with the available experimental data. The charge density plots show higher accumulation of charge around the boundary and corners. All these calculations have been carried out using ABINIT computer code.

Theoretical occurrence of quantized chemistry of conduction mechanism in layered perovskite for the application of Resistive Random Access Memory devices

“…Density functional theory (DFT) [23,24] is a right-thinking approach to perceiving the lowest energy state properties of optimized structures and thoroughly explains the experimental findings by analyzing the materials and methods too precisely [25,26]. The current study used VASP [27][28][29] to explore the structural, electronic, and optical properties of pristine, doped, and doped +V o s Sr 3 Zr 2 O 7 .…”

Variation of the Physical Properties of Four Transition Metal Oxides SrTMO3 (TM = Rh, Ti, Mo, Zr) Under Pressure: An Ab Initio Study

“…The different condition and calculation method may be the reason for the existing discrepancy. This work Experimental [14] Theoretical [14] This work Experimental [15] Theoretical [14] This work Experimental [14] Theoretical [16] This To study the influence of external stress on the structure of SrTMO 3 (TM = Rh, Ti, Mo, Zr), the variations of the lattice parameters and unit cell volume of SrTMO 3 (TM = Rh, Ti, Mo, Zr) with different pressure up to 60 GPa have been investigated and shown in Fig. 2.…”