O3EpitaxialThinFilmsSrTi0875Fe0125O3薄膜能带结.PDF

Applied Physics 应用物理, 2017, 7(3), 77-83 Published Online March 2017 in Hans. /journal/app /10.12677/app.2017.73011 Vertical-Strain Effect on the Band Structures of Sr(Ti0.875Fe0.125)O3 Epitaxial Thin Films * * Hailin Zhou, Xiwen Chen, Lu Yao, Shuo Li, Gaoyuan Chen , Run Zhao , Chunlan Ma Jiangsu Key Laboratory of Micro and Nano Heat Fluid Flow Technology and Energy Application, School of Mathematics and Physics, Suzhou University of Science and Technology, Suzhou Jiangsu th th st Received: Mar. 12 , 2017; accepted: Mar. 28 , 2017; published: Mar. 31 , 2017 Abstract The calculations were performed by means of the generalized gradient approximation with on-site coulomb correlation corrections (GGA + U) within the framework of density functional theory (DFT) to study the band structures of SrTi Fe O (x = 0.125) thin films, and the vertical 1-x x 3 tensile and compressive strain were simulated by the expansion of the out-of-plane crystal lattice in the SrTi Fe O films. In the stable cell of SrTi Fe O , the introduction of doped Fe 0.875 0.125 3 0.875 0.125 3 ions led to the re-arrangement of the charge density in the supercell, and the magnetization den- sity distribution occurred around the non-magnetic ions. Meanwhile, the band structures could be continuously tuned by the different values of vertical strain. Furthermore, the vertical tensile strain can largely improve the half-Metallic behavior of the SrTi0.875Fe0.125O3 films.