Electronic structure and magnetic properties of (Cu, N)-codoped 3C-SiC studied by first-principles calculations

doi:10.1088/1674-1056/25/9/096108

中国物理B ›› 2016, Vol. 25 ›› Issue (9): 96108-096108.doi: 10.1088/1674-1056/25/9/096108

• CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES • 上一篇下一篇

Electronic structure and magnetic properties of (Cu, N)-codoped 3C-SiC studied by first-principles calculations

Feng-chun Pan(潘凤春), Zhi-peng Chen(陈治鹏), Xue-ling Lin(林雪玲), Fu Zheng(郑富), Xu-ming Wang(王旭明), Huan-ming Chen(陈焕铭)

School of Physics and Electric Information Engineering, Ningxia University, Yinchuan 750021, China

收稿日期:2016-03-22 修回日期:2016-05-12 出版日期:2016-09-05 发布日期:2016-09-05
通讯作者: Xue-ling Lin E-mail:nxulxl@163.com
基金资助:
Project supported by the Higher School Science Research Outstanding Youth Fund Project of Ningxia, China (Grant No. NGY2015049).

Electronic structure and magnetic properties of (Cu, N)-codoped 3C-SiC studied by first-principles calculations

Feng-chun Pan(潘凤春), Zhi-peng Chen(陈治鹏), Xue-ling Lin(林雪玲), Fu Zheng(郑富), Xu-ming Wang(王旭明), Huan-ming Chen(陈焕铭)

School of Physics and Electric Information Engineering, Ningxia University, Yinchuan 750021, China

Received:2016-03-22 Revised:2016-05-12 Online:2016-09-05 Published:2016-09-05
Contact: Xue-ling Lin E-mail:nxulxl@163.com
Supported by:
Project supported by the Higher School Science Research Outstanding Youth Fund Project of Ningxia, China (Grant No. NGY2015049).

摘要/Abstract

摘要： The electronic structures and magnetic properties of the Cu and N codoped 3C-SiC system have been investigated by the first-principles calculation. The results show that the Cu doped SiC system prefers the anti-ferromagnetic (AFM) state. Compared to the Cu doped system, the ionicities of C-Cu and C-Si in Cu and N codoped SiC are respectively enhanced and weakened. Especially, the Cu and N codoped SiC systems favor the ferromagnetic (FM) coupling. The FM interactions can be explained by virtual hopping. However, higher N concentration will weaken the ferromagnetism. In order to keep the FM interaction, the N concentration should be restricted within 9.3% according to our analysis.

关键词: ferromagnetism, 3C-SiC, codoped system

Abstract: The electronic structures and magnetic properties of the Cu and N codoped 3C-SiC system have been investigated by the first-principles calculation. The results show that the Cu doped SiC system prefers the anti-ferromagnetic (AFM) state. Compared to the Cu doped system, the ionicities of C-Cu and C-Si in Cu and N codoped SiC are respectively enhanced and weakened. Especially, the Cu and N codoped SiC systems favor the ferromagnetic (FM) coupling. The FM interactions can be explained by virtual hopping. However, higher N concentration will weaken the ferromagnetism. In order to keep the FM interaction, the N concentration should be restricted within 9.3% according to our analysis.

Key words: ferromagnetism, 3C-SiC, codoped system

中图分类号: (Defects and impurities in crystals; microstructure)

61.72.-y

71.15.Pd (Molecular dynamics calculations (Car-Parrinello) and other numerical simulations) 71.20.-b (Electron density of states and band structure of crystalline solids)

潘凤春, 陈治鹏, 林雪玲, 郑富, 王旭明, 陈焕铭. Electronic structure and magnetic properties of (Cu, N)-codoped 3C-SiC studied by first-principles calculations[J]. 中国物理B, 2016, 25(9): 96108-096108.

Feng-chun Pan(潘凤春), Zhi-peng Chen(陈治鹏), Xue-ling Lin(林雪玲), Fu Zheng(郑富), Xu-ming Wang(王旭明), Huan-ming Chen(陈焕铭). Electronic structure and magnetic properties of (Cu, N)-codoped 3C-SiC studied by first-principles calculations[J]. Chin. Phys. B, 2016, 25(9): 96108-096108.

参考文献 31

[1]	Dietl T, Ohno H, Matsukura F and Cubert D 2000 Science 287 1019
[2]	Ohno H 1998 Science 281 951
[3]	Al Azri M, Elzain M, Bouziane K, Chérif S, Declémy A and Thomé L 2013 J. Appl. Phys. 113 17C305
[4]	Elzain M, Al-Harthi S, Gismelseed A, Al-Rawas A, Yousif A, Widatallah H and Al-Barwani M 2014 Hyperfine Interact 226 281
[5]	Syväjärvi M, Stanciu V, Izadifard M, Chen W M, Buyanova I A, Svedlindh P and Yakimova R 2004 Mater. Sci. Forum 457-460 747
[6]	Theodoropoulou N, Hebard A F, Chu S, Overberg M E, Abernathy C R, Pearton S J, Wilson R G, Zavada J M and Park Y D 2002 J. Vac. Sci. Technol. A 20 579
[7]	Stromberg F, Keune W, Chen X, Bedanta S, Reuther H and Mücklich A 2006 J. Phys.: Condens. Matter 18 9881
[8]	Lin X L and Pan F C 2014 J. Supercond. Nov. Magn. 27 1513
[9]	Liu L Z, Wu X L, Liu X X, Xiong S J and Chu P K 2014 J. Phys. Chem. C 118 25429
[10]	Wang Y T, Chen X L, Li L, Shalimov A, Tong W, Prucnal S, Munnik F, Yang Z R, Skorupa W, Helm M and Zhou S Q 2014 J. Appl. Phys. 115 17C104
[11]	Zhou R W, Liu X C, Wang H J, Chen W B, Li F, Zhou S Y and Shi E W 2015 AIP Advances 5 047146
[12]	He X J, Tan J, Zhang B L, Zhao M W, Xia H H, Liu X D, He Z T, Yang X M and Zhou X T 2013 Appl. Phys. Lett. 103 162409
[13]	Wang Y, Li L, Prucnal S, Chen X, Tong W, Yang Z, Munnik F, Potzger K, Skorupa W, Gemming S, Helm M and Zhou S 2014 Phys. Rev. B 89 014417
[14]	Wang Y, Liu Y, Wendler E, Hübner R, Anwand W, Wang G, Chen X, Tong W, Yang Z, Munnik F, Bukalis G, Chen X, Gemming S, Helm M and Zhou S 2015 Phys. Rev. B 92 174409
[15]	Pan F, Yang B, Lin X, Li H and Chen H 2015 J. Supercond. Nov. Magn. 28 1617
[16]	Lin X, Yan S, Zhao M, Hu S, Yao X, Han C, Chen Y, Liu G, Dai Y and Mei L 2010 J. Appl. Phys. 107 033903
[17]	Lee J, Choi I, Shin S, Lee S, Lee J, Whang C, Lee S, Lee K, Baek J, Chae K and Song J 2007 Appl. Phys. Lett. 90 032504
[18]	Zhou L, Li H, Zhang L, Cheng J, Zhao H, Chu W, Yang J, Luo Y and Wu Z 2011 J. Phys. Chem. C 115 253
[19]	Zhao C, Zhen C, Li Y, Ma L, Pan C and Hou D 2012 Solid State Commun. 152 752
[20]	Zheng H, Yan Y, Lv Z, Yang S, Li X, Liu J, Ye B, Peng C, Diao C and Zhang W 2013 Appl. Phys. Lett. 102 142409
[21]	Perdew J P, Burke K and Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[22]	Monkhorst H J and Pack J D 1976 Phys. Rev. B 13 5188
[23]	Perdew J P and Zunger A 1981 Phys. Rev. B 23 5048
[24]	Van de Walle C G and Neugebauer J 2004 J. Appl. Phys. 95 3851
[25]	Miao M S and Lambrecht W 2003 Phys. Rev. B 68 125204
[26]	Miao M S and Lambrecht W 2006 Phys. Rev. B 74 235218
[27]	Zhao M, Pan F and Mei L 2010 Appl. Phys. Lett. 96 012508
[28]	Lin X, Yan S, Zhao M, Hu S, Han C, Chen Y, Liu G, Dai Y and Mei L 2011 Phys. Lett. A 375 638
[29]	Dev P, Xue Y and Zhang P 2008 Phys. Rev. Lett. 100 117204
[30]	Lin X, Pan F and Chen H 2015 J. Supercond. Nov. Magn. 28 3065
[31]	Li X, Dai Y, Ma Y and Huang B 2014 Phys. Chem. Chem. Phys. 16 13383

Electronic structure and magnetic properties of (Cu, N)-codoped 3C-SiC studied by first-principles calculations

Electronic structure and magnetic properties of (Cu, N)-codoped 3C-SiC studied by first-principles calculations

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