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Based on the collinear and non-collinear magnetic structures, the ground state, magnetism and electronic structure of the frustrated triangular antiferromagnet AgCrO2 have been investigated using the density functional theory (DFT) within the generalized gradient approximation (GGA) with the projected augmented wave (PAW) method. Detailed magnetic structure has been elucidated vividly from the theoretical view. The calculations show that AgCrO2 magnetic ground state has 120° helical-spin order with its spiral plane parallel to the (110)or (11-0) plane. Due to the strong intra- and interlayer geometric spin frustration, parallel helical-spin chains arise along the a,b or a+b direction with the screw-rotation angle 120°. From the non-collinear electronic structure calculation, it is found that due to the spin frustration Cr-3d orbital states near the Fermi level become more localized, indicating an enhanced interaction between Cr-Cr. Nevertheless, the spin-orbit coupling has weak influence on the electron structure.
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Keywords:
- first-principles /
- exchange interaction /
- frustration /
- antiferromagnet
[1] Ramirez A P 1994 Annu. Rev. Mater. Sci. 24 453
[2] Collins M F, Petrenko O A 1997 Can. J. Phys. 75 605
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[5] Alexander L K, Büttgen N, Nath R, Mahajan A V, Loidl A 2007 Phys. Rev. B 76 064429
[6] Seki S, Onose Y, Tokura Y 2008 Phys. Rev. Lett. 101 067204
[7] Kan E J, Xiang H J, Zhang Y, Lee C, Whangbo M H 2009 Phys. Rev. B 80 104417
[8] Kimura K, Nakamura H, Kimura S, Hagiwara M, Kimura T 2009 Phys. Rev. Lett. 103 107201
[9] Oohara Y, Mitsuda S, Yoshizawa H, Yaguchi N, Kuriyama H, Asano T, Mekata M 1994 J. Phys. Soc. Jpn. 63 847
[10] Zhong C G, Jiang Q, Fang J H, Ge C W 2009 Acta Phys. Sin. 58 3491 (in Chinese)[仲崇贵、蒋 青、方靖淮、葛存旺 2009 物理学报 58 3491]
[11] Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[12] Angelov S, Doumerc J P 1991 Solid State Comm. 77 213
[13] Blchl P E 1994 Phys. Rev. B 50 17953
[14] Kresse G, Joubert D 1999 Phys. Rev. B 59 1758
[15] Kresse G, Furthmüller J 1996 Comput. Mater. Sci. 6 15
[16] Ouyang S X, Li Z S, Ouyang Z, Yu T, Ye J H, Zou Z G 2008 J. Phys. Chem. C 112 3134
[17] Zagoulaev S, Tupitsyn I I 1997 Phys. Rev. B 55 13528
[18] Luo Z H, Loan M, Liu Y, Liu J R 2009 Chin. Phys. B 18 2696
[19] Mazin I I 2007 Phys. Rev. B 75 094407
[20] Ye F, Fernandez J A, Fishman R S, Ren Y, Kang H J, Qiu Y, Kimura T 2007 Phys. Rev. Lett. 99 157201
[21] Wang K F, Liu J M, Ren Z F 2009 Advances in Physics 58 321
[22] Sergienko I A, Dagotto E 2006 Phys. Rev. B 73 094434
[23] Katsura H, Nagaosa N, Balatsky A V 2005 Phys. Rev. Lett. 95 057205
[24] Arima T 2007 J. Phys. Soc. Jpn. 76 073702
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[1] Ramirez A P 1994 Annu. Rev. Mater. Sci. 24 453
[2] Collins M F, Petrenko O A 1997 Can. J. Phys. 75 605
[3] Qiu M Q, Fang M H 2006 Acta Phys. Sin. 55 4912 (in Chinese)[邱梅清、方明虎 2006 物理学报 55 4912]
[4] Olariu A, Mendels P, Bert F, Ueland B G, Schiffer P, Berger R F, Cava R J 2006 Phys. Rev. Lett. 97 167203
[5] Alexander L K, Büttgen N, Nath R, Mahajan A V, Loidl A 2007 Phys. Rev. B 76 064429
[6] Seki S, Onose Y, Tokura Y 2008 Phys. Rev. Lett. 101 067204
[7] Kan E J, Xiang H J, Zhang Y, Lee C, Whangbo M H 2009 Phys. Rev. B 80 104417
[8] Kimura K, Nakamura H, Kimura S, Hagiwara M, Kimura T 2009 Phys. Rev. Lett. 103 107201
[9] Oohara Y, Mitsuda S, Yoshizawa H, Yaguchi N, Kuriyama H, Asano T, Mekata M 1994 J. Phys. Soc. Jpn. 63 847
[10] Zhong C G, Jiang Q, Fang J H, Ge C W 2009 Acta Phys. Sin. 58 3491 (in Chinese)[仲崇贵、蒋 青、方靖淮、葛存旺 2009 物理学报 58 3491]
[11] Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[12] Angelov S, Doumerc J P 1991 Solid State Comm. 77 213
[13] Blchl P E 1994 Phys. Rev. B 50 17953
[14] Kresse G, Joubert D 1999 Phys. Rev. B 59 1758
[15] Kresse G, Furthmüller J 1996 Comput. Mater. Sci. 6 15
[16] Ouyang S X, Li Z S, Ouyang Z, Yu T, Ye J H, Zou Z G 2008 J. Phys. Chem. C 112 3134
[17] Zagoulaev S, Tupitsyn I I 1997 Phys. Rev. B 55 13528
[18] Luo Z H, Loan M, Liu Y, Liu J R 2009 Chin. Phys. B 18 2696
[19] Mazin I I 2007 Phys. Rev. B 75 094407
[20] Ye F, Fernandez J A, Fishman R S, Ren Y, Kang H J, Qiu Y, Kimura T 2007 Phys. Rev. Lett. 99 157201
[21] Wang K F, Liu J M, Ren Z F 2009 Advances in Physics 58 321
[22] Sergienko I A, Dagotto E 2006 Phys. Rev. B 73 094434
[23] Katsura H, Nagaosa N, Balatsky A V 2005 Phys. Rev. Lett. 95 057205
[24] Arima T 2007 J. Phys. Soc. Jpn. 76 073702
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