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| First-principles Calculations for SrTiO3 Films Growth on GaN(0001) Surfaces |
| HUANG Ping1,2, YANG Chun1,3, JIE Weiwei1,2, |
1.Visual computing and virtual reality key laboratory of Sichuan province, Sichuan Normal University, Chengdu 610068
2.College of Physics and Electronic Engineering, Sichuan Normal University, Chengdu, 610068
3.State Key Laboratory of Electronic Thin Films and Integrated Devices, University of Electronic Science and Technology of China, Chendu 610054 |
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Cite this article:
HUANG Ping YANG Chun JIE Weiwei. First-principles Calculations for SrTiO3 Films Growth on GaN(0001) Surfaces. Chin J Mater Res, 2010, 24(4): 389-394.
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Abstract 10?#20?#30?#40? and 50? in-plane rotation models of SrTiO3 (STO) films on GaN(0001) substrates with different interface structure were designed. The total energies of different epitaxial models of STO/GaN magnetoelectric films were theoretically explored by the plane wave ultra soft pseudo-potential model based on density functional theory. The simulated results show that STO films grown on GaN (0001) substrates with the ideal (with the lowest lattice mismatch) epitaxial relation of [1–10]SrTiO3//[10–10]GaN have the highest energy, indicating this unstable configuration. The total energies become lower quickly with the rotation of STO[1–10] along GaN[10–10] direction, showing the lowest energy at the 30? rotation, which are the most stable structures. The epitaxial orientation relations are [1–10]SrTiO3//[11–20] GaN by this 30? rotation in the in-plane direction of the STO epilayer on GaN(0001) substrates, which are in agreement with experimental observation. Calculation results also reveal that the STO/GaN magnetelectric film is favor in forming STO-Ti-GaN interface structure.
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Received: 25 March 2010
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| Fund: Supported by National Natural Science Foundation of China No.50942025 and the Open Subject of State Key Laboratory of Electronic Thin Films and Integrated Devices No.KFJJ200811. |
| [1] C.J.Youn, T.S.Jeong , M.S.Han, J.W.Yang, K.Y.Lim, and H.W.Yu, Influence of various activation temperatures on the optical degradation of Mg doped InGaN/GaN MQW blue LEDs, J Cryst.Growth, 250, 331(2003)
[2] T.U.shii, Y.Tazoh, and S.Miyazawa, LiGaO2 Single Crystal for a substrate of Hexagonal GaN thin films, Appl. Phys. Lett, 67, 1868(1995)
[3] P.J.Hansen, L.Shen, Y.Wu, A.Stonas, Y.Terao, S.Heikman, D.Buttari, T.R.Jaylor, S.P.DenBaars, U.K.Mishra, R.A.York, and J.S.Speck, AlGaN/GaN metal-oxide-semiconductor heterostructure field-effect transistors using barium strontium titanate, J.Vac.Sci.Technol.B., 22(5), 2479(2004)
[4] S.Y.Yang, Q.Zhan, P.L.Yang, M.P.Cruz, Y.H.Chu, R.Ramesh, Y.R.Wu, J.Singh, W.Tian, and D.G.Schlom, Capacitance-voltage characteristics of BiFeO3/SrTiO3/GaN heteroepitaxial structures, Appl. Phys.Lett., 91, 022909(2007)
[5] W.Tian, V.Vaithyanathan, D.G.Schlom, Q.Zhan, S.Y.Yang, Y.H.Chu, and R.Ramesh, Epitaxial integration of (0001) BiFeO3 with (0001) GaN, Appl. Phys.Lett., 90(17), 172908(2007)
[6]C.R.Cho, J.Y.Hwang, J.P.Kim, S.Y.Jeong, M.S.Jang, W.J.Lee, and D.H.Kim, Ferromagnetism of Heteroepitaxial Zn1-xCuxO films Grown on n-GaN Substrates, Jpn. J.Appl.Phys., 43, L1383(2004)
[7]T.Sakai, T.Watanabr, H.Funaknbo, K.Saito, and M.Osada, Effect of La substitution on Electrical Properties of Hihgly Oriented Bi4Ti3O12 Films Prepurced by Metal organic Chemical Vapor Deposition, Jpn. J.Appl.Phys., 42, 166(2003)
[8] A.Posadas, J.-B.Yau, C.H.Ahn, J.Han, S.Gariglio, K.Johnson, K.M.Rabe, and J.B.Neaton, Epitaxial Growth of Multiferroic YMnO3 on GaN, Applied Physics Letters, 87, 171915 (2005)
[9] W. P. Li, R. Zhang, Y. G. Zhou, J. Yin, H. M. Bu, Z. Y. Luo, B. Shen, Y. Shi, R. L. Jiang, S. L. Gu, Z. G. Liu, Y. D. Zheng, and Z. C. Huang, Studies of metal-ferroelectric-GaN structures, Applied Physics Letters, 75(16), 2416(1999)
[10] F. Wang, V.Fuflyigin, and A. Osinsky, Electro-optic properties of oxide ferroelectrics grown on GaN/sapphire , J.Appl .Phys. 88, 1701(2000)
[11]W.B.Luo, J.Zhu, H.Chen, X.P.Wang, Y.Zhang, and Y,R.Li, Improved crystalline properties of laser molecular beam epitaxy grown SrTiO3 by rutile TiO2 layer on hexagonal GaN, J.Appl .Phys., 106, 104120(2009)
[12] J.Ohta, H.Fujioka, M.Kawano, and M.Oshima, Structural Properties of Group Ⅲ Nitrides Grown on SrTiO3(111) Substrates by Pulsed Laser Deposition, Phys. Stat. Sol C 0(1), 554(2002)
[13] M.Bernasconi, G.LChiarotti, and E.Tosatti, Ab-initio calculations of structural and electronic properties of gallium solid-state phases, Phys. Rev. B., 1995, 52, 9988(1995)
[14] B.Hammer, L. B.Hansen, and J. K.Norskov, Improved adsorption energetics within density-functional theory using revised Perdew-Burke-Ernzerhof functionals, Phys. Rev. B., 59, 7413(1999)
[15] M.-H.Tsai, O.F.Sankey, K.E.Schmidt, and T.S.T.Tsong, Electronic structures of plar and nonplar GaN surfaces, Materials Science and Engineering B88, 40(2002)
[16] A.L.Rosa and J.Neugebauer, First-principles calculations of the structural and electronic properties of clean GaN(0001) surfaces, Phys.Rev.B, 73, 205346(2006)
[17] Q.Sun, A.Selloni, T.H.Myers and W.A.Doolittle, Oxygen adsorption and incorporation at irradiated GaN(0001) and GaN(000-1) surfaces, Phys.Rev.B, 74, 195317(2006)
[18] K.Rapcewicz, M.B.Nardelli and J.Bemholc, Theory of surface morphplogy of wurtzite GaN(0001) surfaces, Phy.Rev.B, 56, R12725(1997)
[19] J.P.Perdew, J.A.Chevary, S.H.Vosko, K.A.Jackson, M.R.Pederson, D.J.Singh, and C.Fiolhais, Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation, Phy.Rew.B, 46, 6671(1992)
[20] Segall M D, Lindan Philip J D, Probert M J, Pickard C.J, Hasnip P J, Clark S J, and Payne M C, First-principles simulation: Ideals, illustrations and the CASTEP code, J.Phys.Condens.Matter, 14(11), 2717 (2002)
[21] Wang Pei-Yi, Yang Chun, Li Lai-Cai, and Li Yan-Rong, Theoretical study on the reaction mechanism Sr,Ti,O in early growth of SrTiO3 thin films, Acta Phys.in., 57(4), 2340
(王佩怡，杨春, 李来才, 李言荣, SrTiO3薄膜生长初期Sr、Ti、O原子分子反应机理的理论研究, 物理学报，57(4), 2340(2008))
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