D-Type Anti-Ferromagnetic Ground State in Ca2Mn2O5

Pan Liu; Wei-Hua Wang; Wei-Chao Wang; Ya-Hui Cheng; Feng Lu; Hui Liu

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D-Type Anti-Ferromagnetic Ground State in Ca2Mn2O5

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We study the electronic and magnetic properties of an oxygen-deficient perovskite Ca2Mn2 O5 based on the first principle calculations.The calculations show that the ground state of Ca2Mn2O5 is a D-type anti-ferromagnetic structure with the anti-ferromagnetic spin coupling along the c-direction.The corresponding electronic structure of the D-type state is investigated,and the results display that Ca2Mn2O5 is an insulator with an indirect energy gap of ～2.08 e V.By the partial density-of-state analysis,the valence band maximum is mainly contributed to by the O-2p orbitals and the conduction band minimum is contributed to by the O-2p and Mn-3d orbitals.Due to the Coulomb repulsion interaction between electrons,the density of state of Mn-3d is pulled to-6--4.5 eV.

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《中国物理快报：英文版》 |2017年第2期|80-82|共3页
作者
Pan Liu; Wei-Hua Wang; Wei-Chao Wang; Ya-Hui Cheng; Feng Lu; Hui Liu;
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Department of Electronics and Tianjin Key Laboratory of Photo-Electronic Thin Film Device and Technology, Nankai University, Tianjin 300071;

Department of Electronics and Tianjin Key Laboratory of Photo-Electronic Thin Film Device and Technology, Nankai University, Tianjin 300071;

Department of Electronics and Tianjin Key Laboratory of Photo-Electronic Thin Film Device and Technology, Nankai University, Tianjin 300071;

Department of Material Science and Engineering, the University of Texas at Dallas, Richardson 75080, USA;

Department of Electronics and Tianjin Key Laboratory of Photo-Electronic Thin Film Device and Technology, Nankai University, Tianjin 300071;

Department of Electronics and Tianjin Key Laboratory of Photo-Electronic Thin Film Device and Technology, Nankai University, Tianjin 300071;

Department of Electronics and Tianjin Key Laboratory of Photo-Electronic Thin Film Device and Technology, Nankai University, Tianjin 300071;

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D-Type Anti-Ferromagnetic Ground State in Ca2Mn2O5

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