D-Type Anti-Ferromagnetic Ground State in Ca_2Mn_2O_5

作     者：Pan Liu Wei-Hua Wang Wei-Chao Wang Ya-Hui Cheng Feng Lu Hui Lin 刘盼;王维华;王卫超;程雅慧;卢峰;刘晖

作者机构：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 

出 版 物：《Chinese Physics Letters》 (中国物理快报（英文版）)

年 卷 期：2017年第34卷第2期

页      面：80-82页

核心收录：

学科分类：081704[工学-应用化学] 07[理学] 08[工学] 0817[工学-化学工程与技术] 0805[工学-材料科学与工程（可授工学、理学学位）] 0703[理学-化学] 0704[理学-天文学] 070301[理学-无机化学] 

基　　金：Supported by the National Basic Research Program of China under Grant No 2014CB931703 the National Natural Science Foundation of China under Grant Nos 11404172,51101088,and 51171082 the Fundamental Research Funds for the Central Universities 

主　　题：Mn Ca D-Type Anti-Ferromagnetic Ground State in Ca2Mn2O5 AFM DOS OER 

摘      要：We study the electronic and magnetic properties of an oxygen-deficient perovskite Ca2Mn2O5 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 -2.08eV. By the partiM density-of-state analysis, the valence band maximum is mainly contributed to by the 0-213 orbitMs and the conduction band minimum is contributed to by the 0-213 and Mn-3d orbitals. Due to the Coulomb repulsion interaction between electrons, the density of state of Mn-3d is pulled to -6--4.5eV.