First-principles calculation of electronic and structural properties of YBa2 Cu3 O6+y

Physical Review B - Condensed Matter and Materials Physics

Volumn 82, Issue 19, 2010, Pages

  Lopez, Giorgia M ^a   Filippetti, Alessio ^a   Mantega, Mauro ^a   Fiorentini, Vincenzo ^a  

^a UNIVERSITY OF CAGLIARI   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 78649729551     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.82.195122     Document Type: Article

References (61)

1. S. Sanna, G. Allodi, G. Concas, A. D. Hillier, and R. De Renzi, Phys. Rev. Lett. 93, 207001 (2004) 10.1103/PhysRevLett.93.207001
2. S. Sanna, F. Coneri, A. Rigoldi, G. Concas, and R. De Renzi, Phys. Rev. B 77, 224511 (2008) 10.1103/PhysRevB.77.224511
3. F. Coneri, G. Concas, S. Giblin, A. Rigoldi, S. Sanna, and R. De Renzi, Physica B 404, 706 (2009) 10.1016/j.physb.2008.11.193
4. F. Coneri, S. Sanna, K. Zheng, J. Lord, and R. De Renzi, Phys. Rev. B 81, 104507 (2010). 10.1103/PhysRevB.81.104507
5. c up to a huge x ∼ 0.1.
6. W. M. Temmerman, H. Winter, Z. Szotek, and A. Svane, Phys. Rev. Lett. 86, 2435 (2001). 10.1103/PhysRevLett.86.2435
7. A. Filippetti, D. Puggioni, and V. Fiorentini, EPL 88, 67009 (2009). 10.1209/0295-5075/88/67009
8. A. Filippetti and N. A. Spaldin, Phys. Rev. B 67, 125109 (2003) 10.1103/PhysRevB.67.125109
9. A. Filippetti and N. A. Spaldin, Phys. Rev. B 68, 045111 (2003). 10.1103/PhysRevB.68.045111
10. A. Filippetti and V. Fiorentini, Eur. Phys. J. B 71, 139 (2009). 10.1140/epjb/e2009-00313-2
11. A. Filippetti, G. M. Lopez, M. Mantega, and V. Fiorentini, Phys. Rev. B 78, 233103 (2008). 10.1103/PhysRevB.78.233103
12. J. P. Perdew and A. Zunger, Phys. Rev. B 23, 5048 (1981). 10.1103/PhysRevB.23.5048
13. A. Filippetti and V. Fiorentini, Phys. Rev. Lett. 95, 086405 (2005) 10.1103/PhysRevLett.95.086405
14. A. Filippetti and V. Fiorentini, Phys. Rev. B 74, 220401 (R) (2006) 10.1103/PhysRevB.74.220401
15. A. Filippetti and V. Fiorentini, Phys. Rev. Lett. 98, 196403 (2007). 10.1103/PhysRevLett.98.196403
16. A. Filippetti and V. Fiorentini, Phys. Rev. B 77, 235124 (2008). 10.1103/PhysRevB.77.235124
17. A. Svane and O. Gunnarsson, Phys. Rev. Lett. 65, 1148 (1990). 10.1103/PhysRevLett.65.1148
18. Z. Szotek, W. M. Temmerman, and H. Winter, Physica B 172, 19 (1991). 10.1016/0921-4526(91)90411-7
19. M. Stengel and N. A. Spaldin, Phys. Rev. B 77, 155106 (2008). 10.1103/PhysRevB.77.155106
20. D. Vanderbilt, Phys. Rev. B 41, 7892 (1990). 10.1103/PhysRevB.41.7892
21. A. Kokalj, Comput. Mater. Sci. 28, 155 (2003). 10.1016/S0927-0256(03) 00104-6
22. V. I. Anisimov, J. Zaanen, and O. K. Andersen, Phys. Rev. B 44, 943 (1991). 10.1103/PhysRevB.44.943
23. S. L. Dudarev, G. A. Botton, S. Y. Savrasov, C. J. Humphreys, and A. P. Sutton, Phys. Rev. B 57, 1505 (1998). 10.1103/PhysRevB.57.1505
24. G. Kresse and J. Furthmüller, Comput. Mater. Sci. 6, 15 (1996) 10.1016/0927-0256(96)00008-0
25. G. Kresse and J. Furthmüller, Phys. Rev. B 54, 11169 (1996) 10.1103/PhysRevB.54.11169
26. G. Kresse and D. Joubert, Phys. Rev. B 59, 1758 (1999) 10.1103/PhysRevB.59.1758
27. The PAW potentials provided with VASP are used. The GGA is by J. P. Perdew, J. A. Chevary, S. H. Vosko, K. A. Jackson, M. R. Pederson, D. J. Singh, and C. Fiolhais, Phys. Rev. B 46, 6671 (1992). 10.1103/PhysRevB.46.6671
28. U comprises effects other than just Hubbard repulsion, hence comparison with experiment is shaky. Yet, our value for underdoped YBCO is not far from the Cu d U of 7-8 eV at optimal doping from Auger data [V. H. S. Moorthy and V. S. Tomar, Supercond. Sci. Technol. 10, 813 (1997)]. 10.1088/0953-2048/10/11/004
29. A self-consistent cycle starting with magnetic moments or orbital occupations set according to a magnetization pattern generally converges to a stable state for the same pattern. Heisenberg-model parameters can be extracted from total-energy differences of different magnetic states.
30. J. S. Swinnea and H. J. Steinfink, J. Mater. Res. 2, 424 (1987). 10.1557/JMR.1987.0424
31. Ch. Niedermayer, C. Bernhard, T. Blasius, A. Golnik, A. Moodenbaugh, and J. I. Budnick, Phys. Rev. Lett. 80, 3843 (1998). 10.1103/PhysRevLett.80.3843
32. V. Hinkov, S. Pailhes, P. Bourges, Y. Sidis, A. Ivanov, A. Kulakov, C. T. Lin, D. P. Chen, C. Bernhard, and B. Keimer, Nature (London) 430, 650 (2004) 10.1038/nature02774
33. V. Hinkov, P. Bourges, S. Pailhes, Y. Sidis, A. Ivanov, C. D. Frost, T. G. Perring, C. T. Lin, D. P. Chen, and B. Keimer, Nat. Phys. 3, 780 (2007). 10.1038/nphys720
34. P. Bourges, Y. Sidis, H. F. Fong, L. P. Regnault, J. Bossy, A. Ivanov, and B. Keimer, Science 288, 1234 (2000). 10.1126/science.288.5469.1234
35. Y. Sidis, C. Ulrich, P. Bourges, C. Bernhard, C. Niedermayer, L. P. Regnault, N. H. Andersen, and B. Keimer, Phys. Rev. Lett. 86, 4100 (2001). 10.1103/PhysRevLett.86.4100
36. B. Fauqué, Y. Sidis, V. Hinkov, S. Pailhès, C. T. Lin, X. Chaud, and P. Bourges, Phys. Rev. Lett. 96, 197001 (2006). 10.1103/PhysRevLett. 96.197001
37. F. C. Zhang and T. M. Rice, Phys. Rev. B 37, 3759 (1988). 10.1103/PhysRevB.37.3759
38. L. Hozoi and M. Laad, Phys. Rev. Lett. 99, 256404 (2007). 10.1103/PhysRevLett.99.256404
39. L. Hozoi, M. S. Laad, and P. Fulde, Phys. Rev. B 78, 165107 (2008). 10.1103/PhysRevB.78.165107
40. H. Keller, A. Bussmann-Holder, and K. A. Müller, Mater. Today 11, 38 (2008) 10.1016/S1369-7021(08)70178-0
41. A. Bussmann-Holder and H. Keller, in Polarons in Advanced Materials, Springer Series in Materials Science, edited by, A. S. Alexandrov, (Springer, Dordrecht, 2007), Vol. 103, p. 599.
42. V. I. Anisimov, M. A. Korotin, J. Zaanen, and O. K. Andersen, Phys. Rev. Lett. 68, 345 (1992). 10.1103/PhysRevLett.68.345
43. V. I. Anisimov, M. A. Korotin, A. S. Mylnikova, A. V. Kozhevnikov, Dm. M. Korotin, and J. Lorenzana, Phys. Rev. B 70, 172501 (2004). 10.1103/PhysRevB.70. 172501
44. The Physical Properties of High Temperature Superconductors, edited by, C. Ginsberg, (World Scientific, Singapore, 1988).
45. Y.-S. Lee, K. Segawa, Y. Ando, and D. N. Basov, Phys. Rev. Lett. 94, 137004 (2005). 10.1103/PhysRevLett.94.137004
46. K. Widder, J. Münzel, M. Göppert, D. Lüerßen, R. Becker, A. Dinger, H. P. Geserich, C. Klingshirn, M. Kläser, G. Müller-Vogt, J. Geerk, and V. M. Burlakov, Physica C 300, 115 (1998). 10.1016/S0921-4534(98)00117-8
47. G. Uimin, Int. J. Mod. Phys. B 6, 2291 (1992). 10.1142/S0217979292001158
48. X. F. Sun, K. Segawa, and Y. Ando, Phys. Rev. Lett. 93, 107001 (2004). 10.1103/PhysRevLett.93.107001
49. K. Yonemitsu, A. R. Bishop, and J. Lorenzana, Phys. Rev. Lett. 69, 965 (1992). 10.1103/PhysRevLett.69.965
50. The ZRS many-body wavefunction may in fact be built from our single-particle wave functions, e.g., via Wannier-function techniques.
51. N. Doiron-Leyraud, C. Proust, D. LeBoeuf, J. Levallois, J.-B. Bonnemaison, R. Liang, D. A. Bonn, W. N. Hardy, and L. Taillefer, Nature (London) 447, 565 (2007) 10.1038/nature05872
52. D. LeBoeuf, N. Doiron-Leyraud, J. Levallois, R. Daou, J.-B. Bonnemaison, N. E. Hussey, L. Balicas, B. J. Ramshaw, R. Liang, D. A. Bonn, W. N. Hardy, S. Adachi, C. Proust, and L. Taillefer, Nature (London) 450, 533 (2007) 10.1038/nature06332
53. C. Jaudet, D. Vignolles, A. Audouard, J. Levallois, D. LeBoeuf, N. Doiron-Leyraud, B. Vignolle, M. Nardone, A. Zitouni, R. Liang, D. A. Bonn, W. N. Hardy, L. Taillefer, and C. Proust, Phys. Rev. Lett. 100, 187005 (2008). 10.1103/PhysRevLett.100.187005
54. A. Damascelli, Z. Hussain, and Z.-X. Shen, Rev. Mod. Phys. 75, 473 (2003). 10.1103/RevModPhys.75.473
55. M. R. Norman, H. Ding, M. Randeria, J. C. Campuzano, T. Yokoya, T. Takeuchi, T. Takahashi, T. Mochiku, K. Kadowaki, P. Guptasarma, and D. G. Hinks, Nature (London) 392, 157 (1998) 10.1038/32366
56. M. A. Hossain, J. D. F. Mottershead, D. Fournier, A. Bostwick, J. L. McChesney, E. Rotenberg, R. Liang, W. N. Hardy, G. A. Sawatzky, I. S. Elfimov, D. A. Bonn, and A. Damascelli, Nat. Phys. 4, 527 (2008). 10.1038/nphys998
57. A minimal selection includes W. Pickett, Rev. Mod. Phys. 61, 433 (1989) 10.1103/RevModPhys.61.433
58. W. E. Pickett, R. E. Cohen, and H. Krakauer, Phys. Rev. B 42, 8764 (1990) 10.1103/PhysRevB.42.8764
59. I. S. Elfimov, G. A. Sawatzky, and A. Damascelli, Phys. Rev. B 77, 060504 (R) (2008) 10.1103/PhysRevB.77.060504
60. D. Puggioni, A. Filippetti, and V. Fiorentini, Phys. Rev. B 79, 064519 (2009). 10.1103/PhysRevB.79.064519
61. In the original formulation (Ref.) spin-paired or orbitally unpolarized states are uncorrelated, hence reduced back to their LSDA form. pSIC corrections to LSDA, instead, are maximal at full occupation (Ref.), and sizable departures from LSDA should be expected even for spin-degenerate states.