Tailoring the structural and magnetic properties of Cu-doped ZnO by c-axis pressure

doi:10.1088/1674-1056/24/3/037505

Abstract The structural and magnetic properties of the Cu-doped ZnO (ZnO:Cu) under c-axis pressure were studied using first-principle calculations. It was found that the ZnO:Cu undergoes a structural transition from Wurtzite to Graphite-like structure at a c-axis pressure of 7-8 GPa. This is accompanied by an apparent loss of ferromagnetic stability, indicating a magnetic transformation from a ferromagnetic state to a paramagnetic-like state. Further studies revealed that the magnetic instability is closely related to the variation in crystalline field originated from the structural transition, which is in association with the overlapping of spin-charge density between the Cu²⁺ and adjacent O^2-.

Keywords: diluted magnetic semiconductor copper doped ZnO ferromagnetism first-principles calculation

Received: 04 October 2014
Revised: 24 October 2014
Accepted manuscript online:

PACS:	75.50.Pp	(Magnetic semiconductors)
	71.20.-b	(Electron density of states and band structure of crystalline solids)
	71.55.Gs	(II-VI semiconductors)

Fund: Project supported by the National Natural Science Foundation of China (Grant Nos. 51031004 and 51272078), the Natural Science Foundation of Guangdong, China (Grant No. S2012010008124), the National Basic Research Program of China (Grant No. 2015CB921202), the Project for Guangdong Province Universities and Colleges Pearl River Scholar Funded Scheme (2014), International Science & Technology Cooperation Platform Program of Guangzhou, China (Grant No. 2014J4500016), and the Program for Changjiang Scholars and Innovative Research Team in University of Ministry of Education of China (Grant No. IRT1243).

Corresponding Authors: Gao Xing-Sen, Liu Jun-Ming
E-mail: xingsengao@scnu.edu.cn;liujm@nju.edu.cn

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Gong Ji-Jun (巩纪军), Chen Ji-Pei (陈继培), Zhang Fei (张飞), Wu Hao (吴昊), Qin Ming-Hui (秦明辉), Zeng Min (曾敏), Gao Xing-Sen (高兴森), Liu Jun-Ming (刘俊明) Tailoring the structural and magnetic properties of Cu-doped ZnO by c-axis pressure 2015 Chin. Phys. B 24 037505

[1]	Ohno H 1998 Science 281 951
[2]	Sato K, Bergqvist L, Kudrnovský J, Dederichs P H, Eriksson O, Turek I, Sanyal B, Bouzerar G, Katayama-Yoshida H, Dinh V A, Fukushima T, Kizaki H and Zeller R 2010 Rev. Mod. Phys. 82 1633
[3]	Dietl T, Ohno H, Matsukura F, Cibert J and Ferrand D 2000 Science 287 1019
[4]	Sato K and Katayama-Yoshida H 2001 Jpn. J. Appl. Phys. 40 L334
[5]	Wolf S A, Awschalom D D, Buhrman R A, Daughton J M, Molnár S V, Roukes M L, Chtchelkanova A Y and Treger D M 2001 Science 294 148
[6]	Tian Y, Li Y, He M, Putra I A, Peng H, Yao B, Cheong S A and Wu T 2011 Appl. Phys. Lett. 98 162503
[7]	Gu H, Zhang W, Xu Y and Yan M 2012 Appl. Phys. Lett. 100 202401
[8]	Khan Z A, Rai A, Barman S R and Ghosh S 2013 Appl. Phys. Lett. 102 022105
[9]	Zhan P, Wang W, Xie Z, Li Z, Zhang Z, Zhang P, Wang B and Cao X 2012 Appl. Phys. Lett. 101 031913
[10]	Lu B, Zhang L Q, Lu Y H, Ye Z Z, Lu J G, Pan X H and Huang J Y 2012 Appl. Phys. Lett. 101 242401
[11]	Xiong Z, Liu X C, Zhuo S Y, Yang J H, Shi E W, Yan W S, Yao S D and Pan H P 2013 Appl. Phys. Lett. 102 022414
[12]	Zhan P, Xie Z, Li Z, Wang W, Zhang Z, Li Z, Cheng G, Zhang P, Wang B and Cao X 2013 Appl. Phys. Lett. 102 071914
[13]	Chen S Y, Liu F J, Zhang J M, Lin Y B and Huang Z G 2014 Acta Phys. Sin. 63 077102 (in Chinese)
[14]	Cheng Y, Hao W C, Li W X, Xu H Z, Chen R and Dou S X 2013 Chin. Phys. B 22 107501
[15]	Huang L, Rosa A and Ahuja R 2006 Phys. Rev. B 74 075206
[16]	Ye L H, Freeman A and Delley B 2006 Phys. Rev. B 73 033203
[17]	Gopal P and Spaldin N A 2006 Phys. Rev. B 74 094418
[18]	Chen S, Wu Q, Chen Z and Huang Z 2008 2nd IEEE International Nanoelectronics Conference 704
[19]	Ferhat M, Zaoui A and Ahuja R 2009 Appl. Phys. Lett. 94 142502
[20]	Shi L B, Xu C Y and Yuan H K 2010 Mod. Phys. Lett. B 24 2971
[21]	Wang Q, Wang J and Zhong X 2012 Solid State Commun. 152 50
[22]	Sato K and Katayama-Yoshida H 2000 Jpn. J. Appl. Phys. 39 L555
[23]	Park M and Min B 2003 Phys. Rev. B 68 224436
[24]	Chien C H, Chiou S H, Guo G Y and Yao Y D 2004 J. Magn. Magn. Mater. 282 275
[25]	Ran C J, Yang H L, Wang Y K, Hassan F M, Zhou L G, Xu X G and Jiang Y 2013 Chin. Phys. B 22 067503
[26]	Khan Z A and Ghosh S 2011 Appl. Phys. Lett. 99 042504
[27]	Buchholz D B, Chang R P H, Song J Y and Ketterson J B 2005 Appl. Phys. Lett. 87 082504
[28]	Kataoka T, Yamazaki Y, Singh V, Fujimori A, Chang F H, Lin H J, Huang D, Chen C, Xing G, Seo J, Panagopoulos C and Wu T 2011 Phys. Rev. B 84 153203
[29]	Thakur P, Bisogni V, Cezar J C, Brookes N B, Ghiringhelli G, Gautam S, Chae K H, Subramanian M, Jayavel R and Asokan K 2010 J. Appl. Phys. 107 103915
[30]	Vachhani P S, Dallba G, Ramamoorthy R K, Rocca F, Sipr O and Bhatnagar A K 2012 J. Phys.: Condens. Matter. 24 506001
[31]	Herng T S, Wong M F, Qi D, Yi J, Kumar A, Huang A, Kartawidjaja F C, Smadici S, Abbamonte P, Sanchez-Hanke C, Shannigrahi S, Xue J M, Wang J, Feng Y P, Rusydi A, Zeng K and Ding J 2011 Adv. Mater. 23 1635
[32]	Hu J M and Nan C W 2009 Phys. Rev. B 80 224416
[33]	Bibes M and Barthélémy A 2008 Nat. Mater. 7 425
[34]	Segura M, Lindan P, Probert M, Pickard C, Hasnip P, Clark S and Payne M 2002 J. Phys.: Condens. Matter 14 2717
[35]	Perdew J P, Burke K and Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[36]	Vanderbilt D 1990 Phys. Rev. B 41 7892
[37]	Decremps F, Datchi F, Saitta A M, Polian A, Pascarelli S, Cicco A D, Itié J P and Baudelet F 2003 Phys. Rev. B 68 104101
[38]	Karzel H, Potzel W, Köfferlein M, Schiessl W, Steiner M, Hiller U, Kalvius G M, Mitchell D W, Das T P, Blaha P, Schwarz K and Pasternak M P 1996 Phys. Rev. B 53 11425
[39]	Schleife A, Fuchs F, Furthmüller J and Bechstedt F 2006 Phys. Rev. B 73 245212
[40]	Anisimov V I, Solovyev I V, Korotin M A, Czyżyk M T and Sawatzky G A 1993 Phys. Rev. B 48 16929
[41]	Dudarev S L, Botton G A, Savrasov S Y, Humphreys C J and Sutton A P 1998 Phys. Rev. B 57 1505
[42]	Kulkarni A J, Zhou M and Sarasamak K 2006 Phys. Rev. Lett. 97 105052
[43]	Yadav S K, Sadowski T and Ramprasad R 2010 Phys. Rev. B 81 144120
[44]	Xu L Z, Liu Y L, Zhou H B, Liu L H, Zhang Y and Lu G H 2009 J. Phys.: Condens. Matter 21 495402
[45]	Sato K, Schweika W, Dederichs P and Katayama-Yoshida H 2004 Phys. Rev. B 70 201202

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Tailoring the structural and magnetic properties of Cu-doped ZnO by c-axis pressure

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