新型稀磁半导体Mn掺LiBeP的磁电性质调控

doi:10.11896/cldb.20010088

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Abstract Using the first-principle density functional theory based on the full potential linearized augmented plane wave method, themagnetoeletric properites and overlapping charge distribution of new diluted magnetic semiconductor Li_1±y(Be_1-x Mn_x)P were calculated and discussed in details. The results show that the doping of Mn causes the system to produce a spin-polarized impurity band. The properties of the doped system can be regulated by the stoichiometry of Li. The density of Fe 3d and P 3p states overlaps at the Fermi level, leads to p-d orbital hybridization. A strong covalent Mn-P bond was formed in the system, which affected the charge distribution of the whole system. When Li is insufficient, the material becomes half-metallic and exhibits 100% spin injection. While in the excess of Li system, the half-metallicity disappears, the band gap dec-teases, and the conductivity is enhanced. But Jahn-Teller effect leads to the net magnetic moment of the system is equal to that of Li vacancy.

Key words： Mn-doped LiBeP density of states band structure first-principles

Published: 04 June 2021

CLC number:	O472
	O469

Fund:Chongqing Natural Science Foundation (cstc2019jcyj-msxmX0251) and Key Program of Chongqing Graduate Education Reform (yjg182021).

About author:: Yingyan Du is a postgraduate of College of Physics and Electronic Engineering, Chongqing Normal University. Her research is mainly focused on new magnetoelectric functional materials.
Zhimin Wu is a professor and master supervisor of Chongqing Normal University, deputy director of Chongqing Key Laboratory of Photoelectric Functional Materials, council member of Chongqing Physical Society, and executive council member of Chongqing Functional Materials Society. His research is mainly focusing on new magnetoelectric functional materials. He has presided over more than 20 scientific research projects, published more than 50 research papers, and won 2 second prizes of Chongqing Natural Science.

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	DU Yingyan
	CHEN Ting
	JIA Qian
	LI Yue
	WU Zhimin

Cite this article:

DU Yingyan,CHEN Ting,JIA Qian, et al. Magnetic and Electrical Properties Tuning of New Diluted Magnetic Semiconductor Mn-doped LiBeP[J]. Materials Reports, 2021, 35(10): 10013-10016.

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http://www.mater-rep.com/EN/10.11896/cldb.20010088 OR http://www.mater-rep.com/EN/Y2021/V35/I10/10013

1 Dietl T, Ohno H, Matsukura F, et al. Science, 2000, 287,1019.
2 Wolf S A. Science, 2001, 294,1488.
3 Ohno H. Science, 1998, 281(5379), 951
4 Potashnik S J, Ku K C, Chun S H, et al. Applied Physics Letters, 2001, 79,1495.
5 Mašek J, Kudrnovský J, Máca F, et al.Physical Review Letters, 2007, 98(6), 067202.
6 Jin C Q,Wang X C,Liu Q Q,et al. Science China Physics Mechanics & Astronomy, 2013, 56,2337.
7 Deng Z, Zhao K, Jin C Q. Physics,2013, 42,682.
8 Deng Z, Jin C Q, Liu Q Q, et al.Nature Communications, 2011, 2, 422.
9 Wang M X, Zhang Z H, He M, et al. Journal of Superconductivity and Novel Magnetism, 2017, 30(6),1545.
10 Tao H L, Wang M X, Zhang Z H, et al. Journal of Superconductivity & Novel Magnetism, 2017, 30, 2823.
11 Deng Z, Zhao K, Gu B, et al.Physical Review B, 2013, 88,4365.
12 Cui Y, Zhu J G, Tao H L,et al. Journal of the American Ceramic Society, 2018, 102(1), 303.
13 Cui Y, Zhu J G, Tao H L,et al. Journal of Applied Physics, 2018, 124(20), 203901.
14 Kacimi S,Mehnane H,Zaoui A. Journal of Alloys and Compounds, 2014, 587(25), 451.
15 Mellouki A, Bennecer B, Kalarasse F, et al. Journal of Physics and Chemistry of Solids, 2014, 75(7),838.
16 Yin L Y,Sun M H. Chinese Science Bulletin, 2013, 58(Z1),426(in Chinese).
尹丽媛,孙民华. 科学通报,2013,58(Z1),426.
17 Segall M D, Lindan P J D, Probert M J, et al. Journal of Physics-Condensed Matter, 2002, 14(11), 2717.
18 Perdew J P, Burke K, Ernzerhof M. Physical Review Letters, 1996, 77(18), 3865.
19 Vanderbilt D. Physical Review B, 1990, 41(11), 7892.
20 Janotti A, Walle C G V. Physical Review B, 2007, 76(16), 165202.
21 Bottin F, Noguera C, Finocchi F. Physical Review B, 2003, 68(3),035418.
22 Jahn H A, Teller E. Proceedings of the Royal Society of London. Series A, Mathematical and Physical Sciences, 1937, 161(905),220.
23 Qian K, Yin A J. Journal of Chongqing Technology and Business University (Natural Science Edition), 2018,35(1), 1(in Chinese).
钱康,尹爱军.重庆工商大学学报(自然科学版),2018,35(1),1.
24 Hu Y X. The first principle calculation on LaMnO₃/SrMnO₃ superlattice. Master's Thesis, Lanzhou University of Technology, China, 2013 (in Chinese).
胡玉霞. LaMnO₃/SrMnO₃超晶胞的第一性原理计算研究. 硕士学位论文, 兰州理工大学, 2013.