Calculated phonon spectra of paramagnetic iron at the α-γ Phase transition

Physical Review B - Condensed Matter and Materials Physics

Volumn 85, Issue 2, 2012, Pages

  Leonov, I ^a   Poteryaev, A I ^b,c   Anisimov, V I ^b   Vollhardt, D ^a  

^a UNIVERSITY OF AUGSBURG   (Germany)

^b INSTITUTE OF METAL PHYSICS   (Russian Federation)

^c Institute of Quantum Materials Science   (Russian Federation)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 84856421333     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.85.020401     Document Type: Article

References (48)

1. Z. S. Basinski, W. Hume-Rothery, and A. L. Sutton, Proc. R. Soc. London A 1364-5021 10.1098/rspa.1955.0102 229, 459 (1955);
2. R. W. G. Wyckoff, Crystal Structure, Vol. 1 (Wiley, New York, 1963).
3. D. J. Singh, W. E. Pickett, and H. Krakauer, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.43.11628 43, 11628 (1991);
4. C. Amador, W. R. L. Lambrecht, and B. Segall, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.46.1870 46, 1870 (1992);
5. L. Stixrude, R. E. Cohen, and D. J. Singh, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.50.6442 50, 6442 (1994);
6. A. Dal Corso and S. de Gironcoli, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.62.273 62, 273 (2000);
7. S. V. Okatov, A. R. Kuznetsov, Yu. N. Gornostyrev, V. N. Urtsev, and M. I. Katsnelson, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.79.094111 79, 094111 (2009).
8. H. C. Hsueh, J. Crain, G. Y. Guo, H. Y. Chen, C. C. Lee, K. P. Chang, and H. L. Shih, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.66.052420 66, 052420 (2002).
9. H. Zhang, B. Johansson, and L. Vitos, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.84.140411 84, 140411 (2011).
10. F. Körmann, A. Dick, G. Grabowski, T. Hickel, and J. Neugebauer (private communication).
11. W. Metzner and D. Vollhardt, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.62.324 62, 324 (1989);
12. G. Kotliar and D. Vollhardt, Phys. Today PHTOAD 0031-9228 10.1063/1.1712502 57 (3), 53 (2004);
13. A. Georges, G. Kotliar, W. Krauth, and M. J. Rozenberg, Rev. Mod. Phys. RMPHAT 0034-6861 10.1103/RevModPhys.68.13 68, 13 (1996).
14. V. I. Anisimov, A. I. Poteryaev, M. A. Korotin, A. O. Anokhin, and G. Kotliar, J. Phys. Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/9/35/010 9, 7359 (1997);
15. A. I. Lichtenstein and M. I. Katsnelson, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.57.6884 57, 6884 (1998);
16. K. Held, I. A. Nekrasov, G. Keller, V. Eyert, N. Blümer, A. K. McMahan, R. T. Scalettar, Th. Pruschke, V. I. Anisimov, and D. Vollhardt, Phys. Status Solidi B PSSBBD 0370-1972 10.1002/pssb.200642053 243, 2599 (2006); (Pubitemid 44375838)
17. K. Held, Adv. Phys. ADPHAH 0001-8732 10.1080/00018730701619647 56, 829 (2007); (Pubitemid 47554405)
18. G. Kotliar, S. Y. Savrasov, K. Haule, V. S. Oudovenko, O. Parcollet, and C. A. Marianetti, Rev. Mod. Phys. RMPHAT 0034-6861 10.1103/RevModPhys.78.865 78, 865 (2006).
19. M. I. Katsnelson and A. I. Lichtenstein, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.61.8906 61, 8906 (2000);
20. L. Chioncel, L. Vitos, I. A. Abrikosov, J. Kollár, M. I. Katsnelson, and A. I. Lichtenstein, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.67.235106 67, 235106 (2003);
21. J. Braun, J. Minár, H. Ebert, M. I. Katsnelson, and A. I. Lichtenstein, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.97.227601 97, 227601 (2006); (Pubitemid 44853846)
22. A. Grechnev, I. DiMarco, M. I. Katsnelson, A. I. Lichtenstein, J. Wills, and O. Eriksson, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.76.035107 76, 035107 (2007);
23. S. Chadov, J. Minár, M. I. Katsnelson, H. Ebert, D. Ködderitzsch, and A. I. Lichtenstein, Europhys. Lett. EULEEJ 0295-5075 10.1209/0295-5075/82/37001 82, 37001 (2008).
24. A. I. Lichtenstein, M. I. Katsnelson, and G. Kotliar, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.87.067205 87, 067205 (2001).
25. A. A. Katanin, A. I. Poteryaev, A. V. Efremov, A. O. Shorikov, S. L. Skornyakov, M. A. Korotin, and V. I. Anisimov, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.81.045117 81, 045117 (2010).
26. J. B. Goodenough, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.120.67 120, 67 (1960);
27. V. Yu. Irkhin, M. I. Katsnelson, and A. V. Trefilov, J. Phys. Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/5/46/014 5, 8763 (1993).
28. I. Leonov, N. Binggeli, Dm. Korotin, V. I. Anisimov, N. Stojić, and D. Vollhardt, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.101. 096405 101, 096405 (2008);
29. I. Leonov, Dm. Korotin, N. Binggeli, V. I. Anisimov, and D. Vollhardt, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.81.075109 81, 075109 (2010).
30. G. Trimarchi, I. Leonov, N. Binggeli, Dm. Korotin, and V. I. Anisimov, J. Phys. Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/20/13/135227 20, 135227 (2008); (Pubitemid 351587979)
31. Dm. Korotin, A. V. Kozhevnikov, S. L. Skornyakov, I. Leonov, N. Binggeli, V. I. Anisimov, and G. Trimarchi, Eur. Phys. J. B EPJBFY 1434-6028 10.1140/epjb/e2008-00326-3 65, 91 (2008).
32. I. Leonov, A. I. Poteryaev, V. I. Anisimov, and D. Vollhardt, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.106.106405 106, 106405 (2011).
33. H. T. Stokes, D. M. Hatch, and B. J. Campbell, ISOTROPY (2007), [stokes.byu.edu/isotropy.html].
34. S. Baroni, S. de Gironcoli, A. Dal Corso, and P. Giannozzi, Rev. Mod. Phys. RMPHAT 0034-6861 10.1103/RevModPhys.73.515 73, 515 (2001);
35. P. Giannozzi, S. Baroni, N. Bonini, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, G. L. Chiarotti, M. Cococcioni, I. Dabo, A. Dal Corso, S. Fabris, G. Fratesi, S. de Gironcoli, R. Gebauer, U. Gerstmann, C. Gougoussis, A. Kokalj, M. Lazzeri, L. Martin-Samos, N. Marzari, F. Mauri, R. Mazzarello, S. Paolini, A. Pasquarello, L. Paulatto, C. Sbraccia, S. Scandolo, G. Sclauzero, A. P. Seitsonen, A. Smogunov, P. Umari, and R. M. Wentzcovitch, J. Phys. Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/21/39/395502 21, 395502 (2009).
36. J. Neuhaus, W. Petry, and A. Krimmel, Physica B PHYBE3 0921-4526 10.1016/S0921-4526(96)01185-4 234-236, 897 (1997).
37. These elastic constants were extracted using a Born-von Kármán model with interactions expanded up to the fifth nearest-neighbor shell for data taken from Ref. 17.
38. J. Zarestky and C. Stassis, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.35.4500 35, 4500 (1987).
39. V. I. Anisimov, D. E. Kondakov, A. V. Kozhevnikov, I. A. Nekrasov, Z. V. Pchelkina, J. W. Allen, S.-K. Mo, H.-D. Kim, P. Metcalf, S. Suga, A. Sekiyama, G. Keller, I. Leonov, X. Ren, and D. Vollhardt, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.71.125119 71, 125119 (2005). (Pubitemid 40771086)
40. E. Antonides, E. C. Janse, and G. A. Sawatzky, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.15.1669 15, 1669 (1977);
41. G. Tréglia, M. C. Desjonqueres, F. Ducastelle, and D. Spanjaard, J. Phys. C JPSOAW 0022-3719 10.1088/0022-3719/14/29/022 14, 4347 (1981);
42. M. M. Steiner, R. C. Albers, and L. J. Sham, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.45.13272 45, 13272 (1992);
43. M. Cococcioni and S. de Gironcoli, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.71.035105 71, 035105 (2005); (Pubitemid 40396386)
44. I. Yang, S. Y. Savrasov, and G. Kotliar, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.87.216405 87, 216405 (2001);
45. N. L. Stojić and N. L. Binggeli, J. Magn. Magn. Matter. JMMMDC 0304-8853 10.1016/j.jmmm.2007.05.011 320, 100 (2008). (Pubitemid 47625746)
46. J. E. Hirsch and R. M. Fye, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.56.2521 56, 2521 (1986).
47. W. Luo, B. Johansson, O. Eriksson, S. Arapan, P. Souvatzis, M. I. Katsnelson, and R. Ahuja, Proc. Natl. Acad. Sci. USA PNASA6 0027-8424 10.1073/pnas.1004076107 107, 9962 (2010).
48. S. Klotz and M. Braden, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.85.3209 85, 3209 (2000).