Electron-vacancy scattering in SrNbO\(_3\) and SrTiO\(_3\): A DFT-NEGF study

• Published in: arXiv.org
• Main Authors: Rosendal, Victor, Pryds, Nini, Dirch Hjorth Petersen, Brandbyge, Mads
• Format: Paper
• Language: English
• Published: Ithaca Cornell University Library, arXiv.org 11.01.2024
• Subjects: Density functional theory; Electron transport; Functionals; Green's functions; Lattice vacancies; Perovskites; Scattering cross sections; Thin films; Unit cell

Oxygen vacancies are often attributed to changes in the electronic transport for perovskite oxide materials (ABO\(_3\)). Here, we use density functional theory (DFT) coupled with non-equilibrium Green's functions (NEGF) to systematically investigate the influence of O vacancies and also A and B...