%0 Journal Article
%T 应力作用下GdTiO3磁序相变的第一性原理研究<br>Magnetic phase transition of GdTiO3 under epitaxial strain: A frist-principles study
%A 陈志强
%A 杨丽娟
%A 崔磊
%J 原子与分子物理学报
%D 2017
%X 采用基于密度泛函理论的第一性原理方法, 系统研究了GdTiO3薄膜在压缩应力和拉伸应力作用下的磁序相变. 计算结果表明: 1) 在LaAlO3压缩衬底的作用下, GdTiO3薄膜从铁磁基态转变为G型反铁磁基态. 该结果不同于YTiO3 和LaTiO3在LaAlO3压缩衬底作用时都呈现A型反铁磁基态的情况. 若进一步加大压缩应力, 例如在(001)平面施加YTiO3衬底, 此时GdTiO3薄膜基态才为A型反铁磁态. 2) 在LaScO3和BaZrO3拉伸衬底的作用下, GdTiO3薄膜的基态仍是铁磁态, 但是随着拉伸应力的增大, A型反铁磁态的能量和铁磁态的能量差逐渐缩小, 即GdTiO3薄膜的基态有转变为A型反铁磁态的趋势. 3) 在外加应力的作用下, GdTiO3薄膜基态的磁序发生了相变, 但是其绝缘性并没有变, 说明GdTiO3薄膜仍为Mott型绝缘体.<br>The magnetic phase transition of GdTiO3 films under the compressive strain and tensile strain have been studied by the first-principles method based on the density functional theory. The calculations show that: 1) The ground state of GdTiO3 film on the LaAlO3 substrate changes from the original ferromagnetism to G-type antiferromagnetism, different from the YTiO3 and LaTiO3 cases both of which becomes the A-type antiferromagnetism on the (001) LaAlO3 substrate. If the in-plane compressive strain is large enough, e.g. on the (001) YAlO3 substrate, the ground state finally becomes the A-type one. 2) For the tensile strain, the LaScO3 and BaZrO3 substrates have been tested, the ground state of GdTiO3 films are also ferromagnetism, but the energy difference between A-type antiferromagnetism and ferromagnetism decreases with increasing the tensile strain, which show a tendency to transit to the A-type one. 3) The GdTiO3 films remain insulating under strain with magnetic phase transition, which show these films are also Mott-insulators.
%K GdTiO3
%K 应力
%K 磁序相变
%K 第一性原理&lt
%K br&gt
%K GdTiO3
%K strain
%K magnetic phase transition
%K frist-principles
%U http://jamp.ijournals.cn/jamp/ch/reader/view_abstract.aspx?file_no=15244&flag=1