机译:磁约束非共线DFT在Sr_2IrO_4中各向异性磁耦合和结构驱动向共线性跃迁
Faculty of Physics, Computational Materials Physics, University of Vienna, Vienna A-1090, Austria,Shenyang National Laboratory for Materials Science, Institute of Metal Research, Chinese Academy of Sciences, Shenyang 110016, China;
Faculty of Physics, Computational Materials Physics, University of Vienna, Vienna A-1090, Austria,Department of Theoretical Physics, Budapest University of Technology and Economics, H-1111 Budapest, Hungary;
Faculty of Physics, Computational Materials Physics, University of Vienna, Vienna A-1090, Austria;
Faculty of Physics, Computational Materials Physics, University of Vienna, Vienna A-1090, Austria;
Shenyang National Laboratory for Materials Science, Institute of Metal Research, Chinese Academy of Sciences, Shenyang 110016, China;
Shenyang National Laboratory for Materials Science, Institute of Metal Research, Chinese Academy of Sciences, Shenyang 110016, China;
Solid State and Structural Chemistry Unit, Indian Institute of Science, Bangalore 560012, India;
Faculty of Physics, Computational Materials Physics, University of Vienna, Vienna A-1090, Austria;
Faculty of Physics, Computational Materials Physics, University of Vienna, Vienna A-1090, Austria;
magnetic anisotropy; density functional theory, local density approximation, gradient and other corrections; spin-orbit coupling, zeeman and stark splitting, jahn-teller effect; general theory and models of magnetic ordering;
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机译:磁约束非共线DFT对Sr2IrO4中的共线性跃迁进行各向异性磁耦合和结构驱动