First-principles calculation; LiFePO; Model compound; Orbital magnetic moment; Orbital magnetism; Orbitals; Polar distortion; Spin-orbit couplings; Symmetry analysis; Calculations; Electric fields; Magnetic moments; Magnetoelectric effects
J. Creer and G. Troup, Phys. Lett. A 32, 439 (1970). PYLAAG 0375-9601 10.1016/0375-9601(70)90044-7
G. Liang, K. Park, J. Li, R.E. Benson, D. Vaknin, J.T. Markert, and M.C. Croft, Phys. Rev. B 77, 064414 (2008). PRBMDO 1098-0121 10.1103/PhysRevB.77. 064414
I. Kornev, J.-P. Rivera, S. Gentil, A. Jansen, M. Bichurin, H. Schmid, and P. Wyder, Physica (Amsterdam) 271B, 304 (1999). PHYBE3 0921-4526 10.1016/S0921-4526(99)00157-X
S. Coh, D. Vanderbilt, A. Malashevich, and I. Souza, Phys. Rev. B 83, 085108 (2011). PRBMDO 1098-0121 10.1103/PhysRevB.83.085108
A. Malashevich, I. Souza, S. Coh, and D. Vanderbilt, New J. Phys. 12, 053032 (2010). NJOPFM 1367-2630 10.1088/1367-2630/12/5/053032
S. Subkow and M. Fähnle, Phys. Rev. B 84, 054443 (2011). PRBMDO 1098-0121 10.1103/PhysRevB.84.054443
A. Malashevich, S. Coh, I. Souza, and D. Vanderbilt, Phys. Rev. B 86, 094430 (2012). PRBMDO 1098-0121 10.1103/PhysRevB.86.094430
V.A. Streltsov, E.L. Belokoneva, V.G. Tsirelson, and N.K. Hansen, Acta Crystallogr. Sect. B 49, 147 (1993). ASBSDK 0108-7681 10.1107/S0108768192004701
J. Li, V.O. Garlea, J.L. Zarestky, and D. Vaknin, Phys. Rev. B 73, 024410 (2006). PRBMDO 1098-0121 10.1103/PhysRevB.73.024410 (Pubitemid 43270459)
See Supplemental Material at http://link.aps.org/supplemental/10.1103/ PhysRevLett.109.197203 for the effect of small rotation of G away from b, a more detailed symmetry analysis, convergence of orbital magnetic moments and additional technical details.
A. Borovik-Romanov and H. Grimmer, in International Tables for Crystallography edited by, A. Authier, H. Fuess, T. Hahn, H. Wondratschek, U. Mller, U. Shmueli, E. Prince, A. Authier, V. Kopsk, D. Litvin, M. Rossmann, E. Arnold, S. Hall, and, B. McMahon, (Springer, Netherlands, 2003), Volume D: Physical Properties of Crystals, pp. 105-149.
M. Mercier, P. Bauer, and B. Fouilleux, C. R. Acad. Sc. Paris 267, 1345 (1968).
G. Kresse and J. Furthmüller, Phys. Rev. B 54, 11169 (1996). PRBMDO 0163-1829 10.1103/PhysRevB.54.11169
G. Kresse and D. Joubert, Phys. Rev. B 59, 1758 (1999). PRBMDO 0163-1829 10.1103/PhysRevB.59.1758
E. Bousquet and N. Spaldin, Phys. Rev. B 82, 220402 (2010). PRBMDO 1098-0121 10.1103/PhysRevB.82.220402
A. Pimenov, A.A. Mukhin, V.Y. Ivanov, V.D. Travkin, A.M. Balbashov, and A. Loidl, Nat. Phys. 2, 97 (2006). NPAHAX 1745-2473 10.1038/nphys212 (Pubitemid 43731378)
E. Siratori, K. Tasaki, and A. Kita, J. Appl. Phys. 50, 7748 (1979). JAPIAU 0021-8979 10.1063/1.326810