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We perform the first-principles calculations to investigate the roles of C vacancy and nitrogen impurity in the magnetic properties of diamond. The coupling is ferromagnetic between the C vacancies in -2e charged state, whereas they prefer to interact antiferromagnetically in -e charged state. Substituting C with N atoms can manipulate the charge states of C vacancies and the magnetic interactions between them. Our work offers a possible route toward high Curie temperature ferromagnetism in metal-free diamond.
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Keywords:
- first-principles calculation /
- N-doped /
- diamond /
- magnetism
[1] Mainwood A 1999 Phys. Sta. Sol. 25 172
[2] Ban-Yam Y, Moustakes T D 1989 Nature 342 786
[3] Moustakes T D 1989 Nature 342 786
[4] Wu J, Ma Z B, Shen W L, Yan L, Pan X, Wang J H 2013 Acta Phys. Sin. 62 075202 (in Chinese) [吴俊, 马志斌, 沈武林, 严垒, 潘鑫, 汪建华 2013 62 075202]
[5] Monkhorst H J, Pack J D 1976 Phys. Rev. B 13 5188
[6] Pack J D, Monkhorst H J 1977 Phys. Rev. B 16 1748
[7] Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[8] Perdew J P, Burke K, Wang Y 1996 Phys. Rev. B 54 16533
[9] Perdew J P, Wang Y 1992 Phys. Rev. B 45 13244
[10] Zhou S, Xu Q, Potzger K, Talut G, Grtzsche R, Fassbender J, Vinnichenko M, Grenzer J, Helm M, Hochmuth H, Lorenz M, Grundmann M, Schmidt H 2008 Appl. Phys. Lett. 93 232507
[11] Pratibha D, Xue Y, Zhang P H 2008 Phys. Rev. Lett. 100 117204
[12] Pan H, Li J B, Shen L, Wu R Q, Yang J H, Lin J Y, Feng Y P, Ding J, Van L H, Yin J H 2007 Phys. Rev. Lett. 99 127201
[13] Rahman G, García-Suárez V M, Hong S C 2008 Phys. Rev. B 78 184404
[14] Zhou S Q, Čižmár E, Potzger K, Krause M, Talut G, Helm M, Fassbender J, Zvyagin S A, Wosnitza J, Schmidt H 2009 Phys. Rev. B 79 113201
[15] Esquinazi P, Spemann D, Höhne R, Setzer A, Han K H, Butz T 2003 Phys. Rev. Lett. 91 227201
[16] Xia H, Li W, Song Y, Yang X, Liu X, Zhao M, Xia Y, Song C, Wang T W, Zhu D, Gong J, Zhu Z 2008 Adv. Mater. 20 4679
[17] Yang X, Xia H, Qin X, Li W, Dai Y, Liu X, Zhao M, Xia Y, Yan S, Wang B 2009 Carbon 47 1399
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[1] Mainwood A 1999 Phys. Sta. Sol. 25 172
[2] Ban-Yam Y, Moustakes T D 1989 Nature 342 786
[3] Moustakes T D 1989 Nature 342 786
[4] Wu J, Ma Z B, Shen W L, Yan L, Pan X, Wang J H 2013 Acta Phys. Sin. 62 075202 (in Chinese) [吴俊, 马志斌, 沈武林, 严垒, 潘鑫, 汪建华 2013 62 075202]
[5] Monkhorst H J, Pack J D 1976 Phys. Rev. B 13 5188
[6] Pack J D, Monkhorst H J 1977 Phys. Rev. B 16 1748
[7] Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[8] Perdew J P, Burke K, Wang Y 1996 Phys. Rev. B 54 16533
[9] Perdew J P, Wang Y 1992 Phys. Rev. B 45 13244
[10] Zhou S, Xu Q, Potzger K, Talut G, Grtzsche R, Fassbender J, Vinnichenko M, Grenzer J, Helm M, Hochmuth H, Lorenz M, Grundmann M, Schmidt H 2008 Appl. Phys. Lett. 93 232507
[11] Pratibha D, Xue Y, Zhang P H 2008 Phys. Rev. Lett. 100 117204
[12] Pan H, Li J B, Shen L, Wu R Q, Yang J H, Lin J Y, Feng Y P, Ding J, Van L H, Yin J H 2007 Phys. Rev. Lett. 99 127201
[13] Rahman G, García-Suárez V M, Hong S C 2008 Phys. Rev. B 78 184404
[14] Zhou S Q, Čižmár E, Potzger K, Krause M, Talut G, Helm M, Fassbender J, Zvyagin S A, Wosnitza J, Schmidt H 2009 Phys. Rev. B 79 113201
[15] Esquinazi P, Spemann D, Höhne R, Setzer A, Han K H, Butz T 2003 Phys. Rev. Lett. 91 227201
[16] Xia H, Li W, Song Y, Yang X, Liu X, Zhao M, Xia Y, Song C, Wang T W, Zhu D, Gong J, Zhu Z 2008 Adv. Mater. 20 4679
[17] Yang X, Xia H, Qin X, Li W, Dai Y, Liu X, Zhao M, Xia Y, Yan S, Wang B 2009 Carbon 47 1399
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