Please wait a minute...
Chin. Phys. B, 2011, Vol. 20(8): 086601    DOI: 10.1088/1674-1056/20/8/086601
CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES Prev   Next  

Magnetic properties of Mn-doped GaN with defects: ab-initio calculations

E. Salmania), A. Benyoussefa), H. Ez-Zahraouya)†, and E.H. Saidib)
a LMPHE, Departement de Physique, Faculté des Sciences, Université Mohammed V-Agdal, Rabat, Morocco; b LPHE, Departement de Physique, Faculté des Sciences, Université Mohammed V-Agdal, Rabat, Morocco
Abstract  According to first-principles density functional calculations, we have investigated the magnetic properties of Mn-doped GaN with defects, Ga1-x-yVGxMny N1-z-tVNzOt with Mn substituted at Ga sites, nitrogen vacancies VN, gallium vacancies VG and oxygen substituted at nitrogen sites. The magnetic interaction in Mn-doped GaN favours the ferromagnetic coupling via the double exchange mechanism. The ground state is found to be well described by a model based on a Mn3+—d5 in a high spin state coupled via a double exchange to a partially delocalized hole accommodated in the 2p states of neighbouring nitrogen ions. The effect of defects on ferromagnetic coupling is investigated. It is found that in the presence of donor defects, such as oxygen substituted at nitrogen sites, nitrogen vacancy antiferromagnetic interactions appear, while in the case of Ga vacancies, the interactions remain ferromagnetic; in the case of acceptor defects like Mg and Zn codoping, ferromagnetism is stabilized. The formation energies of these defects are computed. Furthermore, the half-metallic behaviours appear in some studied compounds.
Keywords:  diluted magnetic semiconductor      GaN:Mn      defects      ab-initio      magnetic properties  
Received:  24 October 2010      Revised:  19 April 2011      Accepted manuscript online: 
PACS:  66.30.Xj (Thermal diffusivity)  
  72.20.Dp (General theory, scattering mechanisms)  
  72.20.My (Galvanomagnetic and other magnetotransport effects)  
  72.25.Dc (Spin polarized transport in semiconductors)  

Cite this article: 

E. Salmani, A. Benyoussef, H. Ez-Zahraouy, and E.H. Saidi Magnetic properties of Mn-doped GaN with defects: ab-initio calculations 2011 Chin. Phys. B 20 086601

[1] Nakamura S 1998 in GaN I, Semiconductors and Semimetals ed. Pankov J N and Moustakas T D (New York: Academic) pp. 431—437
[2] Gil B 1998 Group III Nitride Semiconductor Compounds: `Physics and Applications' (Oxford: Clarendon)
[3] Strite S and Marc_ - oc H 1992 J. Vac. Sci. Technol. B 10 1237
[4] Nakamura S and Fasol G 1998 The Blue Laser Diode (Berlin: Springer)
[5] Orton J and Foxon C 1998 Rep. Prog. Phys. 61 1
[6] Kung P and Razeghi M 2000 Opt. Electron. Rev. 8 201
[7] Das Sharma S 2001 Am. Sci. 89 516
[8] Dietl T, Ohno H, Matsukura F and Ferrand D 2000 Science 287 1019
[9] Hasuike N, Fukumura H, Harima H, Kisoda K, Hashimoto M, Zhou Y K and Asahi H 2004 J. Phys.: Condens. Matter 16 S5811
[10] Harima 2004 J. Phys.: Condens. Matter 16 S5653
[11] Zajac M, Doradzinski R, Gosk J, Szczytko J, Lefeld M, Kaminska M, Twardowski A, Palczewska M, Granka E and Gebicki W 2001 Appl. Phys. Lett. 78 1276
[12] Thaler G T, Overberg M E, Gila B P, Franzier R, Albernathy C R, Pearton S J, Lee J S, Lee S M, Park Y D, Khim Z G, Kim J and Ren F 2002 Appl. Phys. Lett. 80 3964
[13] Shon Y, Kwon Y H, Yuldashev Sh U, Lim J H, Park C S, Fu D J, Kim H J, Kang T W and Fan X J 2002 Appl. Phys. Lett. 81 1845
[14] Sonoda S, Shimizu S, Sasaki T, Yamamoto Y, Hori H and Cryst J 2002 Growth 237—239 1358
[15] Ando K 2003 Appl. Phys. Lett. 82 100
[16] Kim J, Ren F, Thaler G T, Frazier R, Abernathy C R, Pearton S J, Zavada J M and Whilson R G 2003 Appl. Phys. Lett. 82 1565
[17] Marques M, Teles L K, Scolfaro L M R, Furthmüller J, Bechstedt F and Ferreira L G 2005 Appl. Phys. Lett. 86 164105
[18] Baik J M, Shon Y, Kang T W and Lee J L 2005 Appl. Phys. Lett. 87 42105
[19] Norton D P, Pearton S J, Hebard A F, Theodoropoulou N, Boatner L A and Wilson R G 2003 Appl. Phys. Lett. 82 239
[20] Lee S, Shon Y, Lee S W, Hwang S J, Lee H S, Kang T W and Kim D Y 2006 Appl. Phys. Lett. 88 212513
[21] Reed M L, El-Masry N A, Stadelmaier H H, Ritums M K, Reed M J, Parker C A, Roberts J C and Bedair S M 2001 Appl. Phys. Lett. 79 3473
[22] Thaler G T, Overberg M E, Gila B, Frazier R, Abernathy C R, Pearton S J, Lee J S, Lee S Y, Park Y D, Khim Z G, Kim J and Ren F 2002 Appl. Phys. Lett. 80 3964
[23] Ando K 2003 Appl. Phys. Lett. 82 100
[24] Zajac M, Gosk J, Kaminska M, Twardowski A, Szyszko T and Podsiadlo S 2001 Appl. Phys. Lett. 79 2432
[25] Uspenskii Y, Kulatov E, Mariette H, Nakayama H and Ohta H 2003 J. Magn. Magn. Mater. 258—259 248
[26] Sanyal B and Mirbt S 2005 J. Magn. Magn. Mater. 290—291 1408
[27] Raibiger H, Ayuela A and Nieminen R M 2004 J. Phys.: Condens. Matter 16 L457
[28] Vosko S H, Wilk L and Nusair M 1980 Can. J. Phys. 58 1200
[29] Akai H and Dederichs P H 1993 Phys. Rev. B 47 8739
[30] Akai H 1998 Phys. Rev. Lett. 81 3002
[31] Sato K and Katayama-Yoshida H 2000 Jpn. J. Appl. Phys. 39 L555
[32] Sato K and Katayama-Yoshida H 2001 Jpn. J. Appl. Phys. 40 L334
[33] MACHIKANEYAMA2002v08: Akai H, Department of Physics, Graduate School of Science, Osaka University, Machikaneyama 1-1, Toyonaka 560-0043, Japan, akai@phys.sci.osaka-u.ac.jp
[34] Yeo Y C, Chong T C and Li M F 1998 J. Appl. Phys. 83 1429
[35] Sato K, Schweika W, Dederichs P H and Katayama-Yoshida H 2004 Phys. Rev. B 70 201202R
[36] Titov A, Biquard X, Halley D, Kuroda S, Bellet-Amalric E, Mariette H, Cibert J, Merad A E, Merad G, Kanoun M B, Kulatov E and Uspenskii Yu A 2005 Phys. Rev. B 72 115209
[37] Jungwirth T, Wang K Y, Mavsek J, Edmonds K W, K"onig J, Sinova J, Polini M, Goncharuk N, MacDonald A H, Sawicki M, Rushforth A W, Campion R P, Zhao L X, Foxon C T and Gallagher B L 2005 Phys. Rev. B 72 165204
[38] Kulatov E, Uspenskii Y, Mariette H, Cibert J, Ferrand D, Nakayama H and Ohta H 2003 J. Supercond. 16 123
[39] Graf T, Gjukic M, Brandt M S, Stutzmann M and Ambacher O 2002 Appl. Phys. Lett. 81 5159
[40] Wolos A, Wysmolek A, Kaminska M, Twardowski A, Bockowski M, Grzegory I, Porowski S and Potemski M 2004 Phys. Rev. B 70 245202
[41] Jaeger C, Bihler C, Vallaitis T, Goennenwein S T B, Opel M, Gross R and Brandt M S 2006 Phys. Rev. B 74 045330
[42] Han B, Wessels B W and Ulme M P 2005 Appl. Phys. Lett. 86 042505
[1] Advancing thermoelectrics by suppressing deep-level defects in Pb-doped AgCrSe2 alloys
Yadong Wang(王亚东), Fujie Zhang(张富界), Xuri Rao(饶旭日), Haoran Feng(冯皓然),Liwei Lin(林黎蔚), Ding Ren(任丁), Bo Liu(刘波), and Ran Ang(昂然). Chin. Phys. B, 2023, 32(4): 047202.
[2] Molecular dynamics study of interactions between edge dislocation and irradiation-induced defects in Fe–10Ni–20Cr alloy
Tao-Wen Xiong(熊涛文), Xiao-Ping Chen(陈小平), Ye-Ping Lin(林也平), Xin-Fu He(贺新福), Wen Yang(杨文), Wang-Yu Hu(胡望宇), Fei Gao(高飞), and Hui-Qiu Deng(邓辉球). Chin. Phys. B, 2023, 32(2): 020206.
[3] Effects of oxygen concentration and irradiation defects on the oxidation corrosion of body-centered-cubic iron surfaces: A first-principles study
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). Chin. Phys. B, 2022, 31(8): 086802.
[4] Direct visualization of structural defects in 2D semiconductors
Yutuo Guo(郭玉拓), Qinqin Wang(王琴琴), Xiaomei Li(李晓梅), Zheng Wei(魏争), Lu Li(李璐), Yalin Peng(彭雅琳), Wei Yang(杨威), Rong Yang(杨蓉), Dongxia Shi(时东霞), Xuedong Bai(白雪冬), Luojun Du(杜罗军), and Guangyu Zhang(张广宇). Chin. Phys. B, 2022, 31(7): 076105.
[5] Preparation of PSFO and LPSFO nanofibers by electrospinning and their electronic transport and magnetic properties
Ying Su(苏影), Dong-Yang Zhu(朱东阳), Ting-Ting Zhang(张亭亭), Yu-Rui Zhang(张玉瑞), Wen-Peng Han(韩文鹏), Jun Zhang(张俊), Seeram Ramakrishna, and Yun-Ze Long(龙云泽). Chin. Phys. B, 2022, 31(5): 057305.
[6] Enhancement of magnetic and dielectric properties of low temperature sintered NiCuZn ferrite by Bi2O3-CuO additives
Jie Li(李颉), Bing Lu(卢冰), Ying Zhang(张颖), Jian Wu(武剑), Yan Yang(杨燕), Xue-Ning Han(韩雪宁), Dan-Dan Wen(文丹丹), Zheng Liang(梁峥), and Huai-Wu Zhang(张怀武). Chin. Phys. B, 2022, 31(4): 047502.
[7] First-principles study of stability of point defects and their effects on electronic properties of GaAs/AlGaAs superlattice
Shan Feng(冯山), Ming Jiang(姜明), Qi-Hang Qiu(邱启航), Xiang-Hua Peng(彭祥花), Hai-Yan Xiao(肖海燕), Zi-Jiang Liu(刘子江), Xiao-Tao Zu(祖小涛), and Liang Qiao(乔梁). Chin. Phys. B, 2022, 31(3): 036104.
[8] Effect of heavy ion irradiation on the interface traps of AlGaN/GaN high electron mobility transistors
Zheng-Zhao Lin(林正兆), Ling Lü(吕玲), Xue-Feng Zheng(郑雪峰), Yan-Rong Cao(曹艳荣), Pei-Pei Hu(胡培培), Xin Fang(房鑫), and Xiao-Hua Ma(马晓华). Chin. Phys. B, 2022, 31(3): 036103.
[9] A review on 3d transition metal dilute magnetic REIn3 intermetallic compounds
Xin-Peng Guo(郭新鹏), Yong-Quan Guo(郭永权), Lin-Han Yin(殷林瀚), and Qiang He(何强). Chin. Phys. B, 2022, 31(3): 037501.
[10] Tailoring the optical and magnetic properties of La-BaM hexaferrites by Ni substitution
Hafiz T. Ali, M. Ramzan, M Imran Arshad, Nicola A. Morley, M. Hassan Abbas, Mohammad Yusuf, Atta Ur Rehman, Khalid Mahmood, Adnan Ali, Nasir Amin, and M. Ajaz-un-Nabi. Chin. Phys. B, 2022, 31(2): 027502.
[11] Radiation effects of 50-MeV protons on PNP bipolar junction transistors
Yuan-Ting Huang(黄垣婷), Xiu-Hai Cui(崔秀海), Jian-Qun Yang(杨剑群), Tao Ying(应涛), Xue-Qiang Yu(余雪强), Lei Dong(董磊), Wei-Qi Li(李伟奇), and Xing-Ji Li(李兴冀). Chin. Phys. B, 2022, 31(2): 028502.
[12] Comparison of formation and evolution of radiation-induced defects in pure Ni and Ni-Co-Fe medium-entropy alloy
Lin Lang(稂林), Huiqiu Deng(邓辉球), Jiayou Tao(陶家友), Tengfei Yang(杨腾飞), Yeping Lin(林也平), and Wangyu Hu(胡望宇). Chin. Phys. B, 2022, 31(12): 126102.
[13] Experimental observation of interlayer perpendicular standing spin wave mode with low damping in skyrmion-hosting [Pt/Co/Ta]10 multilayer
Zhen-Dong Chen(陈振东), Mei-Yang Ma(马眉扬), Sen-Fu Zhang(张森富), Mang-Yuan Ma(马莽原), Zi-Zhao Pan(潘咨兆), Xi-Xiang Zhang(张西祥), Xue-Zhong Ruan(阮学忠), Yong-Bing Xu(徐永兵), and Fu-Sheng Ma(马付胜). Chin. Phys. B, 2022, 31(11): 117501.
[14] Effect of the codoping of N—H—O on the growth characteristics and defects of diamonds under high temperature and high pressure
Zhenghao Cai(蔡正浩), Bowei Li(李博维), Liangchao Chen(陈良超), Zhiwen Wang(王志文), Shuai Fang(房帅), Yongkui Wang(王永奎), Hongan Ma(马红安), and Xiaopeng Jia(贾晓鹏). Chin. Phys. B, 2022, 31(10): 108104.
[15] Identification of the phosphorus-doping defect in MgS as a potential qubit
Jijun Huang(黄及军) and Xueling Lei(雷雪玲). Chin. Phys. B, 2022, 31(10): 106102.
No Suggested Reading articles found!