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Using first-principles calculations based on density functional theory and projector augmented wave method, we investigate the geometric structures, magnetic properties and electronic structures of h-BN monolayer with nitrogen vacancy (VN), nitrogen substituted by oxygen (ON) or sulfur (SN). The results show that the h-BN monolayer with SN presents a larger geometric distortion than with ON and VN. Although the pure h-BN is non-magnetic, all the systems with defects are magnetic with the magnetization value of 1 μB per cell. Spin polarized density of states and energy band structures are presented. By using symmetrical analyses and molecular orbit theory, the formations of impurity energy levels and local magnetic moment are well explained.
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Keywords:
- h-BN monolayer /
- first-principles calculation /
- density functional theory /
- molecular orbital theory
[1] Jin C H, Lin F, Suenaga K, Iijima S 2009 Phys. Rev. Lett. 102 195505
[2] Loiseau A, Willaime F, Demoncy N, Hug G, Pascard H 1996 Phys. Rev. Lett. 76 4737
[3] Blase X, Rubio A, Louie S G, Cohen M L 1994 Europhys. Lett. 28 335
[4] Rubio A, Corkill J L, Cohen M L 1994 Phys. Rev. B 49 5081
[5] Novoselov K S, Geim A K, Morozov S V, Jiang D, Zhang Y, Dubonos S V, Grigorieva I V, Firsov A A 2004 Science 306 666
[6] Greber T e-J 2010 Surf. Sci. Nanotech. 8 62
[7] Iijima S 1991 Nature 354 56
[8] Prinz G A 1998 Science 282 1660
[9] Jiménez I, Jankowski A F, Terminello L J, Sutherland D G J, Carlisle J A, Doll G L, Tong W M, Shuh D K, Himpsel F J 1997 Phys. Rev. B 55 12025
[10] Lu D, Yang Y R, Xiao Y, Zhang X Y 2011 Chin. Phys. B 20 118101
[11] Xiao Q, Qiu G Z, Hu Y H, Wang D Z 2002 Acta Phys. Sin. 51 2133 (in Chinese) [肖奇, 邱冠周, 胡岳华, 王淀佐 2002 51 2133]
[12] Wang G C, Yuan J M 2003 Acta. Phys. Sin. 52 970 (in Chinese) [王贵春, 袁建民 2003 52 970]
[13] Lin Q B, Li R Q, Zeng Y Z, Zhu Z Z 2006 Acta. Phys. Sin. 55 873 (in Chinese) [林秋宝, 李仁全, 曾永志, 朱梓忠 2006 55 873]
[14] Nagashima A, Tejima N, Gamou Y, Kawai T, Oshirna C 1995 Phys. Rev. Lett.75 3918
[15] Jia J F, Wu H S 2006 Acta Phys. Chim. Sin. 22 1520 (in Chinese) [贾建峰, 武海顺 2006 物理化学学报 22 1520]
[16] Ooi N, Rairkar A, Lindsley L, Adams J B 2006 J. Phys. Condens. Matter 18 97
[17] Azevedo S, Kaschny J R, de Castilho C M C, de Brito Mota F 2007 Nanotechnology 18 495707
[18] Azevedo S, Kaschny J R, de Castilho C M C, de Brito Mota F 2009 Eur. Phys. J. B 67507
[19] Si M S, Xue D S 2007 Phys. Rev. B 75 193409
[20] Hohenberg P C, Kohn W 1964 Phys. Rev. 136 864
[21] Kohn W, Sham L J 1965 Phys. Rev. 140 1133
[22] Kresse G, Furthmller J 1996 Phys. Rev. B 54 11169
[23] Wu F M, Fang Y Z, Meng X Q 2012 Chin. Phys. Lett. 29 016801
[24] Niu X L, Deng Y F, Li X 2009 Acta Phys. Sin. 58 7317 (in Chinese) [牛雪莲, 邓玉福, 李雪 2009 58 7317]
[25] Zhou T G, Liu Z Q, Zuo X 2012 Chin. Phys. Lett. 29 047503
[26] Ji Z H, Zeng X H, Cen J P, Tan M Q 2010 Acta Phys. Sin. 59 1219 (in Chinese) [季正华, 曾祥华, 岑洁萍, 谭明秋 2010 59 1219]
[27] Kresse G, Joubert D 1999 Phys. Rev. B 59 1758
[28] Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[29] Robertson J 1984 Phys. Rev. B 29 2131
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[1] Jin C H, Lin F, Suenaga K, Iijima S 2009 Phys. Rev. Lett. 102 195505
[2] Loiseau A, Willaime F, Demoncy N, Hug G, Pascard H 1996 Phys. Rev. Lett. 76 4737
[3] Blase X, Rubio A, Louie S G, Cohen M L 1994 Europhys. Lett. 28 335
[4] Rubio A, Corkill J L, Cohen M L 1994 Phys. Rev. B 49 5081
[5] Novoselov K S, Geim A K, Morozov S V, Jiang D, Zhang Y, Dubonos S V, Grigorieva I V, Firsov A A 2004 Science 306 666
[6] Greber T e-J 2010 Surf. Sci. Nanotech. 8 62
[7] Iijima S 1991 Nature 354 56
[8] Prinz G A 1998 Science 282 1660
[9] Jiménez I, Jankowski A F, Terminello L J, Sutherland D G J, Carlisle J A, Doll G L, Tong W M, Shuh D K, Himpsel F J 1997 Phys. Rev. B 55 12025
[10] Lu D, Yang Y R, Xiao Y, Zhang X Y 2011 Chin. Phys. B 20 118101
[11] Xiao Q, Qiu G Z, Hu Y H, Wang D Z 2002 Acta Phys. Sin. 51 2133 (in Chinese) [肖奇, 邱冠周, 胡岳华, 王淀佐 2002 51 2133]
[12] Wang G C, Yuan J M 2003 Acta. Phys. Sin. 52 970 (in Chinese) [王贵春, 袁建民 2003 52 970]
[13] Lin Q B, Li R Q, Zeng Y Z, Zhu Z Z 2006 Acta. Phys. Sin. 55 873 (in Chinese) [林秋宝, 李仁全, 曾永志, 朱梓忠 2006 55 873]
[14] Nagashima A, Tejima N, Gamou Y, Kawai T, Oshirna C 1995 Phys. Rev. Lett.75 3918
[15] Jia J F, Wu H S 2006 Acta Phys. Chim. Sin. 22 1520 (in Chinese) [贾建峰, 武海顺 2006 物理化学学报 22 1520]
[16] Ooi N, Rairkar A, Lindsley L, Adams J B 2006 J. Phys. Condens. Matter 18 97
[17] Azevedo S, Kaschny J R, de Castilho C M C, de Brito Mota F 2007 Nanotechnology 18 495707
[18] Azevedo S, Kaschny J R, de Castilho C M C, de Brito Mota F 2009 Eur. Phys. J. B 67507
[19] Si M S, Xue D S 2007 Phys. Rev. B 75 193409
[20] Hohenberg P C, Kohn W 1964 Phys. Rev. 136 864
[21] Kohn W, Sham L J 1965 Phys. Rev. 140 1133
[22] Kresse G, Furthmller J 1996 Phys. Rev. B 54 11169
[23] Wu F M, Fang Y Z, Meng X Q 2012 Chin. Phys. Lett. 29 016801
[24] Niu X L, Deng Y F, Li X 2009 Acta Phys. Sin. 58 7317 (in Chinese) [牛雪莲, 邓玉福, 李雪 2009 58 7317]
[25] Zhou T G, Liu Z Q, Zuo X 2012 Chin. Phys. Lett. 29 047503
[26] Ji Z H, Zeng X H, Cen J P, Tan M Q 2010 Acta Phys. Sin. 59 1219 (in Chinese) [季正华, 曾祥华, 岑洁萍, 谭明秋 2010 59 1219]
[27] Kresse G, Joubert D 1999 Phys. Rev. B 59 1758
[28] Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[29] Robertson J 1984 Phys. Rev. B 29 2131
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