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Using density functional theory, the structures, stabilities and magnetic properties of (FeCr)n (n≤ 6) alloying clusters are systematically investigated. For smaller clusters with n≤3, the results show that the ground-state system possesses collinear antiferromagnetic order. For n≥4 cases, however, the ground-state cluster has noncollinear magnetic order. Therefore, there is a collinear-to-noncollinear magnetic transition at n=4 in (FeCr)n systems. In addition, although the spin-orbit coupling effect of 3d transition metal atom is often weak, the results indicate that the orbital magnetic moments of some certain clusters are significant and important. Finally, the chemical bond of noncollinear magnetic clusters and the physical origin of the magnetic transition are analyzed.
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Keywords:
- (FeCr)n alloying clusters /
- density functional theory /
- noncollinear magnetic order /
- spin-orbit coupling effect
[1] Liu F, Khanna S N, Jena P 1991 Phys. Rev. B 40 8179
[2] Rodríguez-López J L, Aguilera-Granja F, Michaelian K, Vega A 2003 Phys. Rev. B 67 174413
[3] Zhang X R, Gao C H, Wu L Q, Tang S H 2010 Acta Phys. Sin. 59 5429 (in Chinese) [张秀荣, 高从花, 吴礼清, 唐师会 2010 59 5429]
[4] Wang J L 2007 Phys. Rev. B 75 155422
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[9] Knickelbein M B 2001 Phys. Rev. Lett. 86 5255
[10] Tina M B, Marcel H F S, Vijay K, Yoshiyuki K 2002 Phys. Rev. B 66 064412
[11] Bobadova-Parvanova P, Jackson K A, Srinivas S, Horoi M 2005 J. Chem. Phys. 122 014310
[12] Longo R C, Noya E G, Gallego L J 2005 Phys. Rev. B 72 174409
[13] Longo R C, Alemany M M G, Ferrer J, Vega A, Gallego L J 2008 J. Chem. Phys. 128 114315
[14] Kabir M, Kanhere D G, Mookerjee A 2007 Phys. Rev. B 75 214433
[15] Kohl C, Bertsch G F 1999 Phys. Rev. B 60 4205
[16] Tatsuki O, Alfredo P, Roberto C 1998 Phys. Rev. Lett. 80 3622
[17] Longo R C, Alemany M M G, Vega A, Ferrer J, Gallego L J 2008 Nanotechnology 19 245701
[18] Du J L, Shen N F, Zhu L Y, Wang J L 2010 J. Phys. D: Appl. Phys. 43 015006
[19] Bent H A 1966 J. Chem. Educ. 43 170
[20] Gupta R, Singh Raman R K, Koch C C 2008 Mater. Sci. Eng. A 494 253
[21] Singh Raman R K, Gupta R K, Koch C C 2010 Philos. Mag. 90 3233
[22] Drovosekov A B, Kreines N M, Kholin D I 2010 J. Low. Temp. Phys. 36 808
[23] Drovosekov A B, Kreines N M, Kholin D I, Korolev A V, Milyaev M A, Romashev L N, Ustinov V V 2008 JETP Lett. 88 118
[24] Kresse G, Furthmller J 1999 Phys. Rev. B 54 11169
[25] Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[26] Kresse G, Joubert D 1999 Phys. Rev. B 59 1758
[27] Lin Q B, Li R Q, Wen Y H, Zhu Z Z 2008 Acta Phys. Sin. 57 181 (in Chinese) [林秋宝, 李仁全, 文玉华, 朱梓忠 2008 57 181]
[28] Ma Q M, Xie Z, Wang B R, Liu Y, Li Y C 2011 Solid State Commun. 151 806
[29] Wang J L, Zhang X Y, Schleyer P V R, Chen Z F 2008 J. Chem. Phys. 128 9810
[30] Ataca C, Cahangirov S, Durgun E, Jang Y R, Ciraci S 2008 Phys. Rev. B 77 214413
[31] Henkelman G, Arnalsson A, Jónsson H 2006 Comput. Mater. Sci. 36 354
[32] Zin V, Dabalá M 2010 Acta Mater. 58 311
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[1] Liu F, Khanna S N, Jena P 1991 Phys. Rev. B 40 8179
[2] Rodríguez-López J L, Aguilera-Granja F, Michaelian K, Vega A 2003 Phys. Rev. B 67 174413
[3] Zhang X R, Gao C H, Wu L Q, Tang S H 2010 Acta Phys. Sin. 59 5429 (in Chinese) [张秀荣, 高从花, 吴礼清, 唐师会 2010 59 5429]
[4] Wang J L 2007 Phys. Rev. B 75 155422
[5] Haraldsen J T, Barnes T, Sinclair J W, Thompson J R, Sacci R L, Turner J F C 2009 Phys. Rev. B 80 064406
[6] L J, Xu X H, Wu H S 2004 Acta Phys. Sin. 53 1050 (in Chinese) [吕谨, 许小红, 武海顺 2004 53 1050]
[7] Baumann C A, van Zee R J, Bhat S V, Weltner W 1983 J. Chem. Phys. 78 190
[8] Geoffrey M K, Mark B K 1997 J. Chem. Phys. 106 9810
[9] Knickelbein M B 2001 Phys. Rev. Lett. 86 5255
[10] Tina M B, Marcel H F S, Vijay K, Yoshiyuki K 2002 Phys. Rev. B 66 064412
[11] Bobadova-Parvanova P, Jackson K A, Srinivas S, Horoi M 2005 J. Chem. Phys. 122 014310
[12] Longo R C, Noya E G, Gallego L J 2005 Phys. Rev. B 72 174409
[13] Longo R C, Alemany M M G, Ferrer J, Vega A, Gallego L J 2008 J. Chem. Phys. 128 114315
[14] Kabir M, Kanhere D G, Mookerjee A 2007 Phys. Rev. B 75 214433
[15] Kohl C, Bertsch G F 1999 Phys. Rev. B 60 4205
[16] Tatsuki O, Alfredo P, Roberto C 1998 Phys. Rev. Lett. 80 3622
[17] Longo R C, Alemany M M G, Vega A, Ferrer J, Gallego L J 2008 Nanotechnology 19 245701
[18] Du J L, Shen N F, Zhu L Y, Wang J L 2010 J. Phys. D: Appl. Phys. 43 015006
[19] Bent H A 1966 J. Chem. Educ. 43 170
[20] Gupta R, Singh Raman R K, Koch C C 2008 Mater. Sci. Eng. A 494 253
[21] Singh Raman R K, Gupta R K, Koch C C 2010 Philos. Mag. 90 3233
[22] Drovosekov A B, Kreines N M, Kholin D I 2010 J. Low. Temp. Phys. 36 808
[23] Drovosekov A B, Kreines N M, Kholin D I, Korolev A V, Milyaev M A, Romashev L N, Ustinov V V 2008 JETP Lett. 88 118
[24] Kresse G, Furthmller J 1999 Phys. Rev. B 54 11169
[25] Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[26] Kresse G, Joubert D 1999 Phys. Rev. B 59 1758
[27] Lin Q B, Li R Q, Wen Y H, Zhu Z Z 2008 Acta Phys. Sin. 57 181 (in Chinese) [林秋宝, 李仁全, 文玉华, 朱梓忠 2008 57 181]
[28] Ma Q M, Xie Z, Wang B R, Liu Y, Li Y C 2011 Solid State Commun. 151 806
[29] Wang J L, Zhang X Y, Schleyer P V R, Chen Z F 2008 J. Chem. Phys. 128 9810
[30] Ataca C, Cahangirov S, Durgun E, Jang Y R, Ciraci S 2008 Phys. Rev. B 77 214413
[31] Henkelman G, Arnalsson A, Jónsson H 2006 Comput. Mater. Sci. 36 354
[32] Zin V, Dabalá M 2010 Acta Mater. 58 311
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