Calculations of Ba(1-x)SrxTio3 structure and band gap properties by using density functional theory

Abstract

TThe aim of this study is to simulate features using molecular modeling methods. The point is to show that it will accelerate research in material development studies by directing us, researchers, in terms of gaining time, material and workforce. In this study, the structural and electronic properties of undoped BaTiO3 and Sr-doped BaTiO3 were calculated by molecular modeling. In the study, energy calculations were made with the PBE and GGA (Generalized Gradient Approximation approach) developed by Perdew, Burke and Ernzerhof (PBE) using the density functional theory (DFT) calculation method, the CASTEP module of the Materials Studio program. First, the structural and electronic properties of the BaTiO3 crystal phase were calculated. Then, the lattice constants, band gap values and electron state densities of the Sr doped structure to BaTiO3 structure were calculated. The values in the literature were compared with the calculations made using the( DFT) density functional theory and it was determined that the calculations were in agreement with the values in the literature. It has been revealed that it will accelerate research in material development studies by giving direction to us researchers in terms of gaining from materials and workforce. As a result of geometric optimization of the non-stoichiometric Ba(1-x)SrXTiO3 structure and DFT calculations, it was determined that the electronic band gap shifted after %1 and %3Sr addition towards the conduction band and the band gap respectively decreased to 1,911 eV and 1.989eV.