Electronic structures and magnetic couplings of B-, C-, and N-doped BeO

doi:10.1088/1674-1056/22/4/047504

Chin. Phys. B ›› 2013, Vol. 22 ›› Issue (4): 47504-047504.doi: 10.1088/1674-1056/22/4/047504

• CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES • 上一篇下一篇

Electronic structures and magnetic couplings of B-, C-, and N-doped BeO

庞华, 张莎, 李发伸

Key Laboratory for Magnetism and Magnetic Materials of the Ministry of Education, Lanzhou University, Lanzhou 730000, China

收稿日期:2012-06-05 修回日期:2012-09-07 出版日期:2013-03-01 发布日期:2013-03-01
基金资助:
Project supported by the National Natural Science Foundation of China (Grant No. 10975066).

Electronic structures and magnetic couplings of B-, C-, and N-doped BeO

Pang Hua (庞华), Zhang Sha (张莎), Li Fa-Shen (李发伸)

Key Laboratory for Magnetism and Magnetic Materials of the Ministry of Education, Lanzhou University, Lanzhou 730000, China

Received:2012-06-05 Revised:2012-09-07 Online:2013-03-01 Published:2013-03-01
Contact: Pang Hua E-mail:hpang@lzu.edu.cn
Supported by:
Project supported by the National Natural Science Foundation of China (Grant No. 10975066).

摘要/Abstract

摘要： The electronic structures and magnetic properties of B-, C-, and N-doped BeO supercells are investigated by means of ab initio calculations using density functional theory. The magnetic exchange constants of C-doped BeO at different doping levels are also calculated. A phenomenological band structure model based on p-d exchange-like p-p level repulsion between the dopants is raised forward to explain the magnetic ground states in B-, C-, and N-doped BeO systems. The evolution from antiferromagnetic phase to ferromagnetic phase of C-doped BeO supercell with C concentration decreasing can also be well explained using this model. The findings in this study provide a simple guide for the design of band structure for magnetic sp-electron semiconductor.

关键词: electronic structure, magnetic coupling, first-principles

Abstract: The electronic structures and magnetic properties of B-, C-, and N-doped BeO supercells are investigated by means of ab initio calculations using density functional theory. The magnetic exchange constants of C-doped BeO at different doping levels are also calculated. A phenomenological band structure model based on p-d exchange-like p-p level repulsion between the dopants is raised forward to explain the magnetic ground states in B-, C-, and N-doped BeO systems. The evolution from antiferromagnetic phase to ferromagnetic phase of C-doped BeO supercell with C concentration decreasing can also be well explained using this model. The findings in this study provide a simple guide for the design of band structure for magnetic sp-electron semiconductor.

Key words: electronic structure, magnetic coupling, first-principles

中图分类号: (Magnetic impurity interactions)

75.30.Hx

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)

庞华, 张莎, 李发伸. Electronic structures and magnetic couplings of B-, C-, and N-doped BeO[J]. Chin. Phys. B, 2013, 22(4): 47504-047504.

Pang Hua (庞华), Zhang Sha (张莎), Li Fa-Shen (李发伸). Electronic structures and magnetic couplings of B-, C-, and N-doped BeO[J]. Chin. Phys. B, 2013, 22(4): 47504-047504.

参考文献 31

[1]	Li F, Zhu Z H, Yao X D, Lu G Q, Zhao M W, Xia Y Y and Chen Y 2008 Appl. Phys. Lett. 92 102515
[2]	Ma Y, Foster A S, Krasheninnikov A V and Nieminen R M 2005 Phys. Rev. B 72 205416
[3]	Faccio R, Pardo H, Denis P A, Yoshikawa Oeiras R, Araújo-Moreira F M, Veríssimo-Alves M and Mombrú A W 2008 Phys. Rev. B 77 035416
[4]	Si M S and Xue D S 2007 Phys. Rev. B 75 193409
[5]	Singh R and Kroll P 2009 J. Phys.: Condens. Matter 21 196002
[6]	Hou D L, Ye X J, Meng H J, Zhou H J, Li X L, Zhen C M and Tang G D 2007 Appl. Phys. Lett. 90 142502
[7]	Pan H, Yi J B, Shen L, Wu R Q, Yang J H, Lin J Y, Feng Y P, Ding J, Van L H and Yin J H 2007 Phys. Rev. Lett. 99 127201
[8]	Lee J H, Choi I H, Shin S, Lee S, Lee J, Whang C, Lee S C, Lee K R, Baek J H, Chae K H and Song J H 2007 Appl. Phys. Lett. 90 032504
[9]	Duhalde S, Vignolo M F, Chiliotte C, Rodríguez Torres C E, Errico L A, Cabrera A F, Rentería M, Sánchez F H and Weissmann M 2005 Phys. Rev. B 72 161313
[10]	Xu X G, Yang H L, Wu Y, Zhang D L and Jiang Y 2012 Chin. Phys. B 21 047504
[11]	Wen Z, Wu D, Gao J L, Tang S L, Xu Q Y, Qiu T and Xu M X 2011 Chin. Phys. B 20 087505
[12]	Ma Y D, Dai Y and Huang B B 2011 Comput. Mater. Sci. 50 1661
[13]	Zhang C W, Wang P J and Li P 2011 Solid State Sci. 13 480
[14]	Pan H, Feng Y P, Wu Q Y, Huang Z G and Lin J Y 2008 Phys. Rev. B 77 125211
[15]	Yang K S, Wu R Q, Shen L, Feng Y P, Dai Y and Huang B B 2010 Phys. Rev. B 81 125211
[16]	Sudakar C, Thakur J S, Lawes G, Naik R and Naik V M 2007 Phys. Rev. B 75 054423
[17]	Tiwari A, Snure M, Kumar D and Abiade J T 2008 Appl. Phys. Lett. 92 062509
[18]	Herng T S, Lau S P, Yu S F, Yang H Y, Ji X H, Chen J S, Yasui N and Inaba H 2006 J. Appl. Phys. 99 086101
[19]	Nguyen H H, Virginie B and Joe S 2005 Appl. Phys. Lett. 86 082505
[20]	Blaha P, Schwarz K, Sorantin P and Trickey S B 1990 Comput. Phys. Commun. 59 399
[21]	Roessler D M, Walker W C and Loh E 1969 J. Phys. Chem. Solids 30 157
[22]	Griindler R, Breuer K and Tews W 1978 Phys. Status Solidi B 86 329
[23]	Hazen R M and Finger L W 1986 J. Appl. Phys. 59 3728
[24]	Baumeier B, Krüger P and Pollmann J 2007 Phys. Rev. B 75 045323
[25]	Shein I R, Ryzhkov M V, Gorbunova M A, Makurin Y N and Ivanovskii A L 2007 JETP Lett. 85 246
[26]	Gorbunova M A, Shein I R, Makurin Y N, Ivanovskaya V V, Kijko V S and Ivanovskii A L 2008 Physica E 41 164
[27]	Shein I R, Gorbunova M A, Kiiko V S and Ivanovskii A L 2010 Rev. Adv. Mater. Sci. 26 48
[28]	Shein I R, Gorbuniva M A, Makurin Y N, Kiiko V S and Ivanovskii A L 2008 Int. J. Mod. Phys. B 22 4987
[29]	Dalpian G M, Wei S H, Gong X G, Antonio J R, da Silva and Fazzio A 2006 Solid State Commun. 138 353
[30]	Walsh A, Juarez L F, da Silva and Wei S H 2008 Phys. Rev. Lett. 100 256401
[31]	Saúl A and Radtke G 2011 Phys. Rev. Lett. 106 177203

Electronic structures and magnetic couplings of B-, C-, and N-doped BeO

Electronic structures and magnetic couplings of B-, C-, and N-doped BeO

PDF (PC)

赞

可视化

摘要/Abstract

引用本文

使用本文

参考文献 31

相关文章 15

Metrics

本文评价

推荐阅读 0

[1]	Chao Wu(吴超), Chenhan Liu(刘晨晗). Effects of phonon bandgap on phonon-phonon scattering in ultrahigh thermal conductivity θ-phase TaN[J]. 中国物理B, 2023, 32(4): 46502-046502.
[2]	Yuanqi Jiang(蒋元祺), Ping Peng(彭平). Predicting novel atomic structure of the lowest-energy Fe_nP_13-n(n=0-13) clusters: A new parameter for characterizing chemical stability[J]. 中国物理B, 2023, 32(4): 47102-047102.
[3]	Dangqi Fang(方党旗). First-principles study of the bandgap renormalization and optical property of β-LiGaO₂[J]. 中国物理B, 2023, 32(4): 47101-047101.
[4]	Xiaoya Zhang(张晓雅), Yingjie Cheng(程莹洁), Chunyu Zhao(赵春宇), Jingwan Gao(高敬莞), Dongxiao Kan(阚东晓), Yizhan Wang(王义展), Duo Qi(齐舵), and Yingjin Wei(魏英进). Rational design of Fe/Co-based diatomic catalysts for Li-S batteries by first-principles calculations[J]. 中国物理B, 2023, 32(3): 36803-036803.
[5]	Chun-Sheng Hu(胡春生), Yun-Jing Wu(仵允京), Yuan-Shuo Liu(刘元硕), Shuai Fu(傅帅),Xiao-Ning Cui(崔晓宁), Yi-Hao Wang(王易昊), and Chang-Wen Zhang(张昌文). Single-layer intrinsic 2H-phase LuX₂ (X = Cl, Br, I) with large valley polarization and anomalous valley Hall effect[J]. 中国物理B, 2023, 32(3): 37306-037306.
[6]	Li-Man Xiao(肖丽蔓), Huan-Cheng Yang(杨焕成), and Zhong-Yi Lu(卢仲毅). Li₂NiSe₂: A new-type intrinsic two-dimensional ferromagnetic semiconductor above 200 K[J]. 中国物理B, 2023, 32(3): 37501-037501.
[7]	Wenyu Xiang(相文雨), Yaping Wang(王亚萍), Weixiao Ji(纪维霄), Wenjie Hou(侯文杰),Shengshi Li(李胜世), and Peiji Wang(王培吉). Prediction of one-dimensional CrN nanostructure as a promising ferromagnetic half-metal[J]. 中国物理B, 2023, 32(3): 37103-037103.
[8]	Ming Yan(闫明), Zhi-Yuan Xie(谢志远), and Miao Gao(高淼). High-temperature ferromagnetism and strong π-conjugation feature in two-dimensional manganese tetranitride[J]. 中国物理B, 2023, 32(3): 37104-037104.
[9]	Yuan-Shuo Liu(刘元硕), Hao Sun(孙浩), Chun-Sheng Hu(胡春生), Yun-Jing Wu(仵允京), and Chang-Wen Zhang(张昌文). First-principles prediction of quantum anomalous Hall effect in two-dimensional Co₂Te lattice[J]. 中国物理B, 2023, 32(2): 27101-027101.
[10]	Meiqian Wan(万美茜), Zhongyong Zhang(张忠勇), Shangquan Zhao(赵尚泉)^†, and Naigen Zhou(周耐根)^‡. First-principles study on β-GeS monolayer as high performance electrode material for alkali metal ion batteries[J]. 中国物理B, 2022, 31(9): 96301-096301.
[11]	Zhiqiang Ye(叶志强), Yawei Lei(雷亚威), Jingdan Zhang(张静丹), Yange Zhang(张艳革), Xiangyan Li(李祥艳), Yichun Xu(许依春), Xuebang Wu(吴学邦), C. S. Liu(刘长松), Ting Hao(郝汀), and Zhiguang Wang(王志光). Effects of oxygen concentration and irradiation defects on the oxidation corrosion of body-centered-cubic iron surfaces: A first-principles study[J]. 中国物理B, 2022, 31(8): 86802-086802.
[12]	Tonghe Ying(应通和), Jianbao Zhu(朱健保), and Wenguang Zhu(朱文光). Machine learning potential aided structure search for low-lying candidates of Au clusters[J]. 中国物理B, 2022, 31(7): 78402-078402.
[13]	Gang Wu(吴刚), Lu Wang(王璐), Kuo Bao(包括), Xianli Li(李贤丽), Sheng Wang(王升), and Chunhong Xu(徐春红). Bandgap evolution of Mg₃N₂ under pressure: Experimental and theoretical studies[J]. 中国物理B, 2022, 31(6): 66205-066205.
[14]	Zhuo-Cheng Hong(洪卓呈), Pei Yao(姚佩), Yang Liu(刘杨), and Xu Zuo(左旭). First-principles calculations of the hole-induced depassivation of SiO₂/Si interface defects[J]. 中国物理B, 2022, 31(5): 57101-057101.
[15]	Xiaobing Fan(范小兵), Shikai Xiang(向士凯), and Lingcang Cai(蔡灵仓). Temperature dependence of bismuth structures under high pressure[J]. 中国物理B, 2022, 31(5): 56101-056101.