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The ground states of lattice properties, formation energy and magnetizations of R2Fe14B (R: rare-earth element) were calculated by the first-principles method based on the generalized gradient approximation (PAW-GGA). GGA+U method was applied to deal with local magnetic moments from 4f shell of rare-earth elements. Magnetic moments were calculated with and without spin-orbital interactions (SOI). Site occupation of Dy ions in Nd2Fe14B lattice is studied by partial substitution of Dy for Nd on different lattice sites. Calculated substitution energy indicates that the Dy2Fe14B is more stable than Nd2Fe14B and the Dy ions prefer to occupy the 4f sites in Nd2Fe14B lattice. It is also found that rare-earth ions occupying the 4f sites will interact more strongly with Fe ions and thus show a greater impact on the local magnetization of Fe. The interaction between rare-earth ions and Fe ions is positively correlated with distance.
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Keywords:
- Nd2Fe14B /
- site occupation /
- formation energy /
- local magnetic moments
[1] Gutfleisch O, Willard M A, Brck E, Chen C H, Sankar S G, Liu J P 2011 Adv. Mater. 23 821
[2] Matsuura Y 2006 J. Magn. Magn. Mater. 303 344
[3] Nordstrom L, Johansson B, Brooks M S S 1993 J. Phys.: Condens. Matter. 5 7859
[4] Tanaka S, Moriya H, Tsuchiura H, Sakuma A, Diviš M, Novák P 2011 J. Appl. Phys. 109 07A702
[5] Zhu Y, Zhao T, Jin H, Yang F, Xie J, Li X, Zhao R, de Boer F R 1989 IEEE Tran. on Mag. 25 3443
[6] Wang H Y, Zhao F A, Chen N X, Liu G 2005 J. Magn. Magn. Mater. 295 219
[7] Sui Y C, Zhang Z D, Liu W, Xiao Q F, Zhao T, Zhao X G, Chuang Y C 1997 J. Magn. Magn. Mater. 172 285
[8] Jiang S T, Li W 2003 Condensed matter magnetic physics (Beijing: Science Press) p225 (in Chinese) [姜寿亭, 李卫 2003 凝聚态磁性物理 (北京: 科学出版社) 第225页]
[9] Hiroshi M, Hiroki T, Akimasa S 2009 J. Appl. Phys. 105 07A740
[10] Loschen C, Carrasco J, Neyman M K, Illas F 2007 Phys. Rev. B 75 035115
[11] Herbest J F, Croat J J, Yelon W B 1985 J. Appl. Phys. 8 57
[12] Herbst J F, Yelon W B 1985 J. Appl. Phys. 57 2343
[13] Murnaghan F D 1944 Proc. Natl. Acad. Sci. USA 30 244
[14] Lundin C E, Yamamoto A S, Nachman J F 1965 Acta Metall. 13 149
[15] Morozkin A V 2002 J. Alloys Compd. 345 155
[16] Giles P M, Longenbach M H, Marder A R 1971 J. Appl. Phys. 42 4290
[17] Switendick A C, Morosin B 1991 AIP Conf. Proc. 231 205
[18] Tanaka S, Moriya H, Tsuchiura H, Sakuma A, Divi M, Nov'ak P 2011 J. Phys.: Condens. Matter. 266 012045
[19] Zhou S Z, Dong Q F 2004 Sintered NdFeB rare earth permanent magnet materials and technology (Beijing: Metallurgical Industry Press) p138 (in Chinese) [周寿增, 董清飞 2004 烧结钕铁硼稀土永磁材料与技术 (北京: 冶金工业出版社) 第138页]
[20] Hirosawa S, Matsuura Y, Yamamoto H, Fujimura S, Sagawa M, Yamauchi H 1986 J. Appl. Phys. 59 873
[21] Ching W Y, Gu Z Q 1987 J. Appl. Phys. 61 3718
[22] Gu Z Q, Ching W Y 1987 Phys. Rev. B 36 8530
[23] Tanaka S, Moriya H, Tsuchiura H, Sakuma A, Diviš M, Novák P 2011 J. Phys.: Conf. Ser. 266 012045
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[1] Gutfleisch O, Willard M A, Brck E, Chen C H, Sankar S G, Liu J P 2011 Adv. Mater. 23 821
[2] Matsuura Y 2006 J. Magn. Magn. Mater. 303 344
[3] Nordstrom L, Johansson B, Brooks M S S 1993 J. Phys.: Condens. Matter. 5 7859
[4] Tanaka S, Moriya H, Tsuchiura H, Sakuma A, Diviš M, Novák P 2011 J. Appl. Phys. 109 07A702
[5] Zhu Y, Zhao T, Jin H, Yang F, Xie J, Li X, Zhao R, de Boer F R 1989 IEEE Tran. on Mag. 25 3443
[6] Wang H Y, Zhao F A, Chen N X, Liu G 2005 J. Magn. Magn. Mater. 295 219
[7] Sui Y C, Zhang Z D, Liu W, Xiao Q F, Zhao T, Zhao X G, Chuang Y C 1997 J. Magn. Magn. Mater. 172 285
[8] Jiang S T, Li W 2003 Condensed matter magnetic physics (Beijing: Science Press) p225 (in Chinese) [姜寿亭, 李卫 2003 凝聚态磁性物理 (北京: 科学出版社) 第225页]
[9] Hiroshi M, Hiroki T, Akimasa S 2009 J. Appl. Phys. 105 07A740
[10] Loschen C, Carrasco J, Neyman M K, Illas F 2007 Phys. Rev. B 75 035115
[11] Herbest J F, Croat J J, Yelon W B 1985 J. Appl. Phys. 8 57
[12] Herbst J F, Yelon W B 1985 J. Appl. Phys. 57 2343
[13] Murnaghan F D 1944 Proc. Natl. Acad. Sci. USA 30 244
[14] Lundin C E, Yamamoto A S, Nachman J F 1965 Acta Metall. 13 149
[15] Morozkin A V 2002 J. Alloys Compd. 345 155
[16] Giles P M, Longenbach M H, Marder A R 1971 J. Appl. Phys. 42 4290
[17] Switendick A C, Morosin B 1991 AIP Conf. Proc. 231 205
[18] Tanaka S, Moriya H, Tsuchiura H, Sakuma A, Divi M, Nov'ak P 2011 J. Phys.: Condens. Matter. 266 012045
[19] Zhou S Z, Dong Q F 2004 Sintered NdFeB rare earth permanent magnet materials and technology (Beijing: Metallurgical Industry Press) p138 (in Chinese) [周寿增, 董清飞 2004 烧结钕铁硼稀土永磁材料与技术 (北京: 冶金工业出版社) 第138页]
[20] Hirosawa S, Matsuura Y, Yamamoto H, Fujimura S, Sagawa M, Yamauchi H 1986 J. Appl. Phys. 59 873
[21] Ching W Y, Gu Z Q 1987 J. Appl. Phys. 61 3718
[22] Gu Z Q, Ching W Y 1987 Phys. Rev. B 36 8530
[23] Tanaka S, Moriya H, Tsuchiura H, Sakuma A, Diviš M, Novák P 2011 J. Phys.: Conf. Ser. 266 012045
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