Chin. Phys. Lett.  2017, Vol. 34 Issue (2): 027101    DOI: 10.1088/0256-307X/34/2/027101
CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES |
D-Type Anti-Ferromagnetic Ground State in Ca$_{2}$Mn$_{2}$O$_{5}$
Pan Liu1, Wei-Hua Wang1, Wei-Chao Wang1,2, Ya-Hui Cheng1, Feng Lu1**, Hui Liu1**
1Department of Electronics and Tianjin Key Laboratory of Photo-Electronic Thin Film Device and Technology, Nankai University, Tianjin 300071
2Department of Material Science and Engineering, the University of Texas at Dallas, Richardson 75080, USA
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Abstract We study the electronic and magnetic properties of an oxygen-deficient perovskite Ca$_{2}$Mn$_{2}$O$_{5}$ based on the first principle calculations. The calculations show that the ground state of Ca$_{2}$Mn$_{2}$O$_{5}$ 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 Ca$_{2}$Mn$_{2}$O$_{5}$ is an insulator with an indirect energy gap of $\sim$2.08 eV. By the partial density-of-state analysis, the valence band maximum is mainly contributed to by the O-2$p$ orbitals and the conduction band minimum is contributed to by the O-2$p$ and Mn-3$d$ orbitals. Due to the Coulomb repulsion interaction between electrons, the density of state of Mn-3$d$ is pulled to $-$6–$-$4.5 eV.
Received: 09 October 2016      Published: 25 January 2017
PACS:  71.20.-b (Electron density of states and band structure of crystalline solids)  
  71.15.Mb (Density functional theory, local density approximation, gradient and other corrections)  
  75.50.Ee (Antiferromagnetics)  
Fund: 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, and the Fundamental Research Funds for the Central Universities.
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Pan Liu, Wei-Hua Wang, Wei-Chao Wang et al  2017 Chin. Phys. Lett. 34 027101
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http://cpl.iphy.ac.cn/10.1088/0256-307X/34/2/027101       OR      http://cpl.iphy.ac.cn/Y2017/V34/I2/027101
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Pan Liu
Wei-Hua Wang
Wei-Chao Wang
Ya-Hui Cheng
Feng Lu
Hui Liu
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