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MgO polycrystal is found to be weakly magnetic experimentally, although its single crystal is non magnetic. In this work, the magnetic properties of surfaces of crystal and nano-particles of MgO are studied by the first-principles density functional theory. The obtained results show that there are the oxygen-rich regions in all the magnetic surfaces discussed in this work, especially in the (111) surface with pure oxygen layer and the (114) surface with pure oxygen chains. Other surfaces with high Miller indices generally have the oxygen-rich regions. For MgO nano-particles, the facets with high Miller indices and the edges and vertexes formed by different orientation surfaces are oxygen-rich possibly and have strong magnetism. The itinerant magnetism is indentified for the magnetism on the surfaces of MgO crystal and the surfaces of MgO nano-particles. That the special MgO ∑ 7[111] grain boundary is not magnetic means that the magnetism of MgO grain boundary is weak if the chemical composition in grain-boundary region is slightly different from that in the crystal. It can be inferred that the magnetism of MgO polycrystal is mainly contributed by the polycrystal surface, the micro-pores, micro-voids and micro-cracks.
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Keywords:
- magnesium oxide /
- nanopaticles /
- surface magnetism /
- first-principles calculation of electronic structure
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[30] Gunnarsson O 1976 J. Phys. F: Metal. Phys. 6 587
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[32] Zhang T, Fang Y Z, Dressel M, Wang X P, Fang Q F 2010 J. Appl. Phys. 108 113901
[33] Han X F 2008 Physics 37 398 [韩秀峰 2008 物理 37 398]
[34] Li Y B, Wei F L, Yang Z 2009 Physics 38 420 [李彦波, 魏福林, 杨正 2009 物理 38 420]
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[1] Sundaresan A, Rao C N R 2009 Nano Today 4 96
[2] Rehman S, Mumtaz A, Hasanain S K 2011 J. Nanopart. Res. 13 2497
[3] Venkatesan M, Fitzgerald C B, Coey J M D 2004 Nature 430 630
[4] Sundaresan A, Rao C N R 2009 Solid State Commun. 149 1197
[5] Sundaresan A, Bhargavi R, Rangarajan N, Siddesh U, Rao C N R 2006 Phys. Rev. B 74 161306(R)
[6] Hong N H, Sakai J, Poirot N, Brizé V 2006 Phys. Rev. B 73 132404
[7] Khalid M, Setzer A, Ziese M, Esquinazi P, Spemann D, Pöppl A, Goering E 2010 Phys. Rev. B 81 214414
[8] Martínez-Boubeta C, Beltrán J I, Balcells L L, Konstantinović Z, Valencia S, Schmitz D, Arbiol J, Estrade S, Cornil J, Martínez B 2010 Phys. Rev. B 82 024405
[9] Maoz B M, Tirosh E, Sadan M B, Markovich G 2011 Phys. Rev. B 83 161201(R)
[10] Osorio-Guillén J, Lany S, Barabash S V, Zunger A 2006 Phys. Rev. Lett. 96 107203
[11] Pemmaraju C D, Sanvito S 2005 Phys. Rev. Lett. 94 217205
[12] Baranek P, Pinarello G, Pisani C, Dovesi R 2000 Phys. Chem. Chem. Phys. 2 3893
[13] Shipra, Gomathi A, Sundaresan A, Rao C N R 2007 Solid State Commun. 142 685
[14] Hasanain S K, Akhtar N, Mumtaz A 2011 J. Nanopart. Res. 13 1953
[15] Zhu Z H, Gao D Q, Dong C H, Yang G J, Zhang J, Zhang J L, Shi Z H, Gao H, Luo H G, Xue D S 2012 Phys. Chem. Phys. 14 3859
[16] Baqiya M A, Widodo H, Rochmawati L, Darminito, Adachi T, Koike Y 2012 AIP Conf. Proc. 1454 260
[17] Fan W, Zou L J, Zeng Z 2013 Physica C 492 80
[18] Fan W, Zeng Z 2011 Physica C 471 1606
[19] Yang P D, Lieber C M 1996 Science 273 1836
[20] Fang X S, Ye C H, Xie T, Wang Z Y, Zhao J W, Zhang L D 2006 Appl. Phys. Lett. 88 013101
[21] Chen L, Xu C, Zhang X F 2009 Acta Phys. Sin. 58 1603 [陈亮, 徐灿, 张小芳 2009 物理学报 58 1603]
[22] Chen H S, Chen H J 2011 Acta Phys. Sin. 60 073601 [陈宏善, 陈华君 2011 物理学报 60 073601]
[23] Kresse G, Joubert D 1999 Phys. Rev. B 59 1758
[24] Blöchl P E 1994 Phys. Rev. B 50 17953
[25] Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[26] Sutton A P, Balluffi R W 1995 Interface in Crystalline Materials (Oxford: Clarendon Press)
[27] Balluffi R W 1982 Metall. Trans. B 13 527
[28] Wang F G, Pang Z Y, Lin L, Fang S J, Dai Y, Han S H 2009 Phys. Rev. B 80 144424
[29] Plass R, Egan K, Collazo-Davila C, Grozea D, Landree E, Marks L D, Gajdardziska-Josifovska M 1998 Phys. Rev. Lett. 81 4891
[30] Gunnarsson O 1976 J. Phys. F: Metal. Phys. 6 587
[31] Ge G X, Luo Y H 2008 Acta Phys. Sin. 57 4851 (in Chinese) [葛桂贤, 罗有华 2008 物理学报 57 4851]
[32] Zhang T, Fang Y Z, Dressel M, Wang X P, Fang Q F 2010 J. Appl. Phys. 108 113901
[33] Han X F 2008 Physics 37 398 [韩秀峰 2008 物理 37 398]
[34] Li Y B, Wei F L, Yang Z 2009 Physics 38 420 [李彦波, 魏福林, 杨正 2009 物理 38 420]
[35] Iida K, Hänisch J, Trommler S, Haindl S, Kurth F, Hhne R, Schultz L, Holzapfel B 2011 Supercond. Sci. Technol. 24 125009
[36] Momma K, Izumi F 2008 J. Appl. Crystallogr. 41 653
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