Chin. Phys. Lett.  2017, Vol. 34 Issue (2): 027101    DOI: 10.1088/0256-307X/34/2/027101
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
Download: PDF(707KB)   PDF(mobile)(702KB)   HTML
Export: BibTeX | EndNote | Reference Manager | ProCite | RefWorks
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.
Cite this article:   
Pan Liu, Wei-Hua Wang, Wei-Chao Wang et al  2017 Chin. Phys. Lett. 34 027101
URL:       OR
E-mail this article
E-mail Alert
Articles by authors
Pan Liu
Wei-Hua Wang
Wei-Chao Wang
Ya-Hui Cheng
Feng Lu
Hui Liu
[1]Lee Y, Suntivich J, May K J, Perry E E and Yang S H 1969 J. Phys. Chem. Lett. 3 399
[2]Stephens I E L, Bondarenko A S, Grønbjerg U, Rossmeisl J and Chorkendorff I 2012 Energy Environ. Sci. 5 6744
[3]Hong W T, Risch M, Stoerzinger K A, Grimaud A, Suntivich J and Yang S H 2015 Energy Environ. Sci. 8 1404
[4]Kim J, Yin X, Tsao K C, Fang S H and Yang H 2014 J. Am. Chem. Soc. 136 14646
[5]Zhang K, Han X P, Hu Z, Zhang X L, Tao Z L and Chen J 2015 Chem. Soc. Rev. 44 699
[6]Suntivich J, Gasteiger H A, Yabuuchi N, Nakanishi H, Goodenough J B and Yang S H 2011 Nat. Chem. 3 546
[7]Suntivich J, May K J, Gasteiger H A, Goodenough J B and Yang S H 2011 Science 334 1383
[8]Tzvetkov P, Kovacheva D, Nihtianova D and Bulgarian T R 2011 Bulg. Chem. Commun. 43 339
[9]Kresse G and Hafner J 1993 Phys. Rev. B 47 558
[10]Kresse G and Hafner J 1994 Phys. Rev. B 49 14251
[11]Kresse G and Farthmüller J 1996 Phys. Rev. B 54 11169
[12]Perdew J P, Burke K and Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[13]Lu Y, Lu F, Yang Z, Wu J, Yu H, Xie X, Xu J, Cheng F, Chen J, Xiong K, Liu H, Wang W, Zhao J and Wang W 2016 AIP Adv. 6 095210
[14]Dudarev S L, Botton G A, Savrasov S Y, Humphreys C J and Sutton A P 1998 Phys. Rev. B 57 1505
[15]Anisimov V I, Zaanen J and Andersen O K 1991 Phys. Rev. B 44 943
[16]Loschen C, Carrasco J, Neyman K M and Illas F 2007 Phys. Rev. B 75 035115
[17]Lutfalla S, Shapovalov V and Bell A T 2011 J. Chem. Theory Comput. 7 2218
Related articles from Frontiers Journals
[1] Dawei Zhou, Yangbing Zheng, Chunying Pu, Zhuo Wang, Xin Tang. Computational Prediction to Two-Dimensional SnAs[J]. Chin. Phys. Lett., 2018, 35(10): 027101
[2] Cheng Hu, Jian-Fa Zhao, Ying Ding, Jing Liu, Qiang Gao, Lin Zhao, Guo-Dong Liu, Li Yu, Chang-Qing Jin, Chuang-Tian Chen, Zu-Yan Xu, Xing-Jiang Zhou. Evidence for Multiple Underlying Fermi Surface and Isotropic Energy Gap in the Cuprate Parent Compound Ca$_2$CuO$_2$Cl$_2$[J]. Chin. Phys. Lett., 2018, 35(6): 027101
[3] Li-Yuan Rong, Xun Shi, Pierre Richard, Yun-Lei Sun, Guang-Han Cao, Xiang-Zhi Zhang, Jun-Zhang Ma, Ming Shi, Yao-Bo Huang, Tian Qian, Hong Ding, Ren-Zhong Tai. Coexistence of Polaronic States and Superconductivity in Iron-Pnictide Compound Ba$_{2}$Ti$_{2}$Fe$_{2}$As$_{4}$O[J]. Chin. Phys. Lett., 2018, 35(5): 027101
[4] Li-Wei Jiang, Ya-Xiang Lu, Yue-Sheng Wang, Li-Lu Liu, Xing-Guo Qi, Cheng-Long Zhao, Li-Quan Chen, Yong-Sheng Hu. A High-Temperature $\beta$-Phase NaMnO$_{2}$ Stabilized by Cu Doping and Its Na Storage Properties[J]. Chin. Phys. Lett., 2018, 35(4): 027101
[5] Ning-Ning Zu, Rui Li, Ya-Hui Zheng, Lin Chen. First-Principles Calculation for the Half Metallic Properties of La$_{2}$NbMnO$_{6}$[J]. Chin. Phys. Lett., 2017, 34(10): 027101
[6] Chen-Lu Wang, Yan Zhang, Jian-Wei Huang, Guo-Dong Liu, Ai-Ji Liang, Yu-Xiao Zhang, Bing Shen, Jing Liu, Cheng Hu, Ying Ding, De-Fa Liu, Yong Hu, Shao-Long He, Lin Zhao, Li Yu, Jin Hu, Jiang Wei, Zhi-Qiang Mao, You-Guo Shi, Xiao-Wen Jia, Feng-Feng Zhang, Shen-Jin Zhang, Feng Yang, Zhi-Min Wang, Qin-Jun Peng, Zu-Yan Xu , Chuang-Tian Chen, Xing-Jiang Zhou. Evidence of Electron-Hole Imbalance in WTe$_2$ from High-Resolution Angle-Resolved Photoemission Spectroscopy[J]. Chin. Phys. Lett., 2017, 34(9): 027101
[7] Abdelkader Khouidmi, Hadj Baltache, Ali Zaoui. Magnetic and Electronic Properties of Double Perovskite Ba$_{2}$SmNbO$_{6 }$ without Octahedral Tilting by First Principle Calculations[J]. Chin. Phys. Lett., 2017, 34(7): 027101
[8] Jin-Lian Lu, Wei Luo, Xue-Yang Li, Sheng-Qi Yang, Jue-Xian Cao, Xin-Gao Gong, Hong-Jun Xiang. Two-Dimensional Node-Line Semimetals in a Honeycomb-Kagome Lattice[J]. Chin. Phys. Lett., 2017, 34(5): 027101
[9] Jun Ma, Bin-Bin Fu, Jun-Zhang Ma, Ling-Yuan Kong, Di Chen, Ji-Feng Shao, Chang-Jin Zhang, Tian Qian, Yu-Heng Zhang, Hong Ding. Experimental Investigation of Electronic Structure of La(O,F)BiSe$_{2}$[J]. Chin. Phys. Lett., 2016, 33(12): 027101
[10] De-Fa Liu, Lin Zhao, Shao-Long He, Yong Hu, Bing Shen, Jian-Wei Huang, Ai-Ji Liang, Yu Xu, Xu Liu, Jun-Feng He, Dai-Xiang Mou, Shan-Yu Liu, Hai-Yun Liu, Guo-Dong Liu, Wen-Hao Zhang, Fang-Sen Li, Xu-Cun Ma, Qi-Kun Xue, Xian-Hui Chen, Gen-Fu Chen, Li Yu, Jun Zhang, Zu-Yan Xu, Chuang-Tian Chen, Xing-Jiang Zhou. Common Electronic Features and Electronic Nematicity in Parent Compounds of Iron-Based Superconductors and FeSe/SrTiO$_3$ Films Revealed by Angle-Resolved Photoemission Spectroscopy[J]. Chin. Phys. Lett., 2016, 33(07): 027101
[11] Guang-Lin Sun, Hong-Mei Huang, Yan-Ling Li. The Stable or Metastable Phases in Compressed Zn-O Systems[J]. Chin. Phys. Lett., 2016, 33(02): 027101
[12] Hamza El-Kouch, Larbi El Farh, Jamal Sayah, Allal Challioui. Electronic and Optical Properties of TiS2 Determined from Generalized Gradient Approximation Study[J]. Chin. Phys. Lett., 2015, 32(09): 027101
[13] LIU Yun-Fang, CHENG Lai-Fei, ZENG Qing-Feng, ZHANG Li-Tong. Effects of N on Electronic and Mechanical Properties of H-Type SiC[J]. Chin. Phys. Lett., 2015, 32(08): 027101
[14] SUI Peng-Fei, DAI Zhen-Hong, ZHANG Xiao-Ling, ZHAO Yin-Chang. Electronic Structure and Optical Properties in Uranium Dioxide: the First Principle Calculations[J]. Chin. Phys. Lett., 2015, 32(07): 027101
[15] LI Ming-Ying, LIU Zheng-Tai, YANG Hai-Feng, ZHAO Jia-Lin, YAO Qi, FAN Cong-Cong, LIU Ji-Shan, GAO Bo, SHEN Da-Wei, XIE Xiao-Ming. Tuning the Electronic Structure of Sr2IrO4 Thin Films by Bulk Electronic Doping Using Molecular Beam Epitaxy[J]. Chin. Phys. Lett., 2015, 32(5): 027101
Full text