APP  >> Vol. 7 No. 3 (March 2017)

    Vertical-Strain Effect on the Band Structures of Sr(Ti0.875Fe0.125)O3 Epitaxial Thin Films

  • 全文下载: PDF(1117KB) HTML   XML   PP.77-83   DOI: 10.12677/APP.2017.73011  
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周海林,陈曦雯,姚 璐,李 硕,陈高远,赵 润,马春兰:苏州科技大学数理学院,微纳热流技术与能源应用重点实验室,江苏 苏州

Sr(Ti0.875Fe0.125)O3薄膜垂直应变密度泛函理论能带结构Sr(Ti0.875Fe0.125)O3 Thin Film Vertical Strain Density Functional Theory Band Structure


本文采用密度泛函理论框架下考虑强关联效应的广义梯度近似方法(GGA + U)研究了SrTi1-xFexO3(x = 0.125)薄膜的能带结构,又利用c轴晶格常数拉伸或压缩模拟了SrTi0.875Fe0.125O3薄膜中的垂直张应变和压应变。在基态晶胞结构下,Fe掺杂离子导致了晶胞内空间电荷密度重新排布,并使得非磁性离子周围出现了磁化密度分布。同时借助不同强度的垂直应变作用,实现了SrTi0.875Fe0.125O3薄膜能带结构的连续变化。进而发现垂直张应变能够在很大程度上改善SrTi0.875Fe0.125O3薄膜的半金属特性。

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 SrTi1-xFexO3(x = 0.125) thin films, and the vertical tensile and compressive strain were simulated by the expansion of the out-of-plane crystal lattice in the SrTi0.875Fe0.125O3 films. In the stable cell of SrTi0.875Fe0.125O3, the introduction of doped Fe ions led to the re-arrangement of the charge density in the supercell, and the magnetization density 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.

周海林, 陈曦雯, 姚璐, 李硕, 陈高远, 赵润, 马春兰. Sr(Ti0.875Fe0.125)O3薄膜能带结构的垂直应变调控效应研究[J]. 应用物理, 2017, 7(3): 77-83.


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