Abstract
We use state-of-the-arts first-principles method to investigate the structural, electronic, and magnetic properties of stoichiometric LiFeAs. We optimize fully all the structures, including lattice constants and internal position parameters, for different magnetic orders. We find the magnetic ground state by comparing the total energies among all the possible magnetic orders. Our calculated lattice constants and As internal position are in good agreement with experiment. The experimental fact that no magnetic phase transition has been observed at finite temperature can be attributed to the tiny inter-layer spin coupling. Our results show that stoichiometric LiFeAs has almost the same striped antiferromagnetic spin order as other FeAs-based parent compounds and tetragonal FeSe do, which may imply that all Fe-based superconductors have the same mechanism of superconductivity.
This is a preview of subscription content, log in via an institution to check access.
Similar content being viewed by others
References
Y. Kamihara, T. Watanabe, M. Hirano, H. Hosono, J. Am. Chem. Soc. 130, 3296 (2008)
H. Takahashi, K. Igawa, K. Arii, Y. Kamihara, M. Hirano, H. Hosono, Nature 453, 376 (2008)
X.H. Chen, T.Wu, G. Wu, R.H. Liu, H. Chen, D.F. Fang, Nature 453, 761 (2008)
Z.A. Ren, W. Lu, J. Yang, W. Yi, X.L. Shen, Z.C. Li, G.C. Che, X.L. Dong, L.L. Sun, F. Zhou, Z.X. Zhao, Chin. Phys. Lett. 25, 2215 (2008)
Q. Huang, Y. Qiu, W. Bao, M.A. Green, J.W. Lynn, Y.C. Gasparovic, T. Wu, G. Wu, X.H. Chen, Phys. Rev. Lett. 101, 257003 (2008)
J. Zhao, W. Ratcliff, J.W. Lynn, G.F. Chen, J.L. Luo, N.L. Wang, J. Hu, P. Dai, Phys. Rev. B 78, R140504 (2008)
A.I. Goldman, D.N. Argyriou, B. Ouladdiaf, T. Chatterji, A. Kreyssig, S. Nandi, N. Ni, S.L. Bud’ko, P.C. Canfield, R.J. McQueeney, Phys. Rev. B 78, R100506 (2008)
D.J. Singh, Phys. Rev. B 78, 094511 (2008)
S. Matsuishi, Y. Inoue, T. Nomura, M. Hirano, H. Hosono, J. Phys. Soc. Jpn 77, 113709 (2008)
G. Wu, Y.L. Xie, H. Chen, M. Zhong, R.H. Liu, B.C. Shi, Q.J. Li, X.F. Wang, T. Wu, Y.J. Yan, J.J. Ying, X.H. Chen, J. Phys.: Condens. Matter 21, 142203 (2008)
X. Zhu, F. Han, P. Cheng, G. Mu, B. Shen, L. Fang, H.H. Wen, EPL 85, 17011 (2008)
L.F. Zhu, B.G. Liu, EPL 85, 67009 (2009)
X.C. Wang, Q.Q. Liu, Y.X. Lv, W.B. Gao, L.X. Yang, R.C. Yu, F.Y. Li, C.Q. Jin, Solid State Commun. 148, 538 (2008)
J.H. Tapp, Z. Tang, B. Lv, K. Sasmal, B. Lorenz, P.C.W. Chu, A.M. Guloy, Phys. Rev. B 78, R060505 (2008)
M.J. Pitcher, D.R. Parker, P. Adamson, S.J.C. Herklrath, A.T. Boothroyd, R.M. Ibberson, M. Brunelli, S.J. Clarke, Chem. Commun. 2008, 5918 (2008)
Y. Mizuguchi, F. Tomioka, S. Tsuda, T. Yamaguchi, Y. Takano, Appl. Phys. Lett. 93, 152505 (2008)
J. Zhang, D.J. Singh, M.H. Du, Phys. Rev. B 78, 134514 (2008)
Y.F. Li, L.F. Zhu, S.D. Guo, Y.C. Xu, B.G. Liu, J. Phys: Condens. Matter 21, 115701 (2009)
F.C. Hsu, J.Y. Luo, K.W. Yeh, T.K. Chen, T.W. Huang, P.M. Wu, Y.C. Lee, Y.L. Huang, Y.Y. Chu, D.C. Yan, M.K. Wu, Proc. Natl. Acad. Sci. USA 105, 14262 (2008)
C. de la Cruz, Q. Huang, J.W. Lynn, J. Li, W. II. Ratcliff, J.L. Zarestky, H.A. Mook, G.F. Chen, J.L. Luo, N.L. Wang, P. Dai, Nature 453, 899 (2008)
S. Ishibashi, K. Terakura, H. Hosono, J. Phys. Soc. Japan 77, 053709 (2008)
Z.P. Yin, S. Lebegue, M.J. Han, B.P. Neal, S.Y. Savrasov, W.E. Pickett, Phys. Rev. Lett. 101, 047001 (2008)
T. Yildirim, Phys. Rev. Lett. 101, 057010 (2008)
D.J. Singh, M.H. Du, Phys. Rev. Lett. 100, 237003 (2008)
I.I. Mazin, D.J. Singh, M.D. Johannes, M.H. Du, Phys. Rev. Lett. 101, 057003 (2008)
A.S. Sefat, M.A. McGuire, B.C. Sales, R. Jin, J.Y. Howe, D. Mandrus, Phys. Rev. B 77, 174503 (2008)
K.D. Belashchenko, V.P. Antropov, Phys. Rev. B 78, 212505 (2008)
F.L. Pratt, P.J. Baker, S.J. Blundell, T, Lancaster, H.J. Lewtas, P. Adamson, M.J. Pitcher, D.R. Parker, S.J. Clarke, e-print arXiv: 0810.0973 (2008)
M. Mito, M.J. Pitcher, W. Crichton, G. Garbarino, P.J. Baker, S.J. Blundel, P. Adamsion, D.R. Parker, S.J. Clarke, J. Am. Chem. Soc. 131, 2986 (2009)
M. Gooch, B. Lv, J.H. Tapp, Z. Tang, B. Lorenz, A.M. Guloy, P.C.W. Chu, EPL 85, 27005 (2009)
S. Li, C. de la. Cruz, Q. Huang, G.F. Chen, T. -L. Xia, J.L. Lou, N.L. Wang, P. Dai, e-print arXiv: 0903.0525 (2009)
E.Z. Kurmaev, J. Mcleod, N.A. Skorikov, L.D. Finkelstein, A. Moeves, M.A. Korotin, Y.A. Izyumov, S. Clarke, e-print arXiv: 0903.4901 (2009)
C.W. Chu, F. Chen, M. Gooch, A.M. Guloy, B. Lorenz, B. Lv, K. Sasmal, Z.J. Tang, J.H. Tapp, Y.Y. Xue, e-print arXiv: 0902.0806 (2009)
I.A. Nekrasov, Z.V. Pchelkina, M.V. Sadovskii, JETP Lett. 88, 543 (2008)
P. Hohenberg, W. Kohn, Phys. Rev. B 136, 864 (1964); W. Kohn, L.J. Sham, Phys. Rev. 140, A 1133 (1965)
P. Blaha, K. Schwarz, P. Sorantin, S.B. Trickey, Comput. Phys. Commun. 59, 399 (1990)
P. Blaha, K. Schwarz, G.K.H. Madsen, D. Kvasnicka, J. Luitz, WIEN2k (K. Schwarz, Tech. Univ.Wien, Austria, 2001), ISBN 3-9501031-1-2
J.P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996)
D.D. Koelling, B.N. Harmon, J. Phys. C 10, 3107 (1977); D. Singh, Planewaves, pseudopotentials and the LAPW method (Kluwer Academic, 1994)
B.-G. Liu, Phys. Rev. B 41, 9563 (1990); G.-B. Liu, B.-G. Liu, J. Phys.: Condens. Matter 21, 195701 (2009)
Author information
Authors and Affiliations
Corresponding author
Rights and permissions
About this article
Cite this article
Li, YF., Liu, BG. Striped antiferromagnetic order and electronic properties of stoichiometric LiFeAs from first-principles calculations. Eur. Phys. J. B 72, 153–157 (2009). https://doi.org/10.1140/epjb/e2009-00338-5
Received:
Revised:
Published:
Issue Date:
DOI: https://doi.org/10.1140/epjb/e2009-00338-5