PBE+U calculations of the Jahn-Teller effect in Pr O2

Physical Review B - Condensed Matter and Materials Physics

Volumn 77, Issue 8, 2008, Pages

  Tran, Fabien ^a   Schweifer, Johannes ^a   Blaha, Peter ^a   Schwarz, Karlheinz ^a   Novák, Pavel ^b  

^a VIENNA UNIVERSITY OF TECHNOLOGY   (Austria)

^b INSTITUTE OF PHYSICS   (Czech Republic)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 40949095952     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.77.085123     Document Type: Article

References (67)

1. G. Adachi and N. Imanaka, Chem. Rev. (Washington, D.C.) CHREAY 0009-2665 10.1021/cr940055h 98, 1479 (1998).
2. E. van der Kolk and P. Dorenbos, Chem. Mater. CMATEX 0897-4756 18, 3458 (2006).
3. P. Hohenberg and W. Kohn, Phys. Rev. PRVBAK 0096-8269 10.1103/PhysRev.136.B864 136, B864 (1964).
4. W. Kohn and L. J. Sham, Phys. Rev. PRVAAH 0096-8250 10.1103/PhysRev.140. A1133 140, A1133 (1965).
5. S. Fabris, S. de Gironcoli, S. Baroni, G. Vicario, and G. Balducci, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.71.041102 71, 041102 (R) (2005);
6. G. Kresse, P. Blaha, J. L. F. Da Silva, and M. V. Ganduglia-Pirovano, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.72.237101 72, 237101 (2005);
7. S. Fabris, S. de Gironcoli, S. Baroni, G. Vicario, and G. Balducci, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.72.237102 72, 237102 (2005).
8. L. Gerward, J. Staun Olsen, L. Petit, G. Vaitheeswaran, V. Kanchana, and A. Svane, J. Alloys Compd. JALCEU 0925-8388 10.1016/j.jallcom.2005.04.008 400, 56 (2005).
9. Y. Jiang, J. B. Adams, and M. van Schilfgaarde, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1949189 123, 064701 (2005).
10. P. J. Hay, R. L. Martin, J. Uddin, and G. E. Scuseria, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2206184 125, 034712 (2006).
11. D. A. Andersson, S. I. Simak, B. Johansson, I. A. Abrikosov, and N. V. Skorodumova, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.75.035109 75, 035109 (2007).
12. C. Loschen, J. Carrasco, K. M. Neyman, and F. Illas, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.75.035115 75, 035115 (2007).
13. J. L. F. Da Silva, M. V. Ganduglia-Pirovano, J. Sauer, V. Bayer, and G. Kresse, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.75.045121 75, 045121 (2007).
14. J. P. Perdew and A. Zunger, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.23.5048 23, 5048 (1981).
15. V. I. Anisimov, J. Zaanen, and O. K. Andersen, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.44.943 44, 943 (1991).
16. V. I. Anisimov, F. Aryasetiawan, and A. I. Lichtenstein, J. Phys.: Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/9/4/002 9, 767 (1997).
17. R. Laskowski, G. K. H. Madsen, P. Blaha, and K. Schwarz, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.69.140408 69, 140408 (R) (2004).
18. D. Torumba, V. Vanhoof, M. Rots, and S. Cottenier, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.74.014409 74, 014409 (2006).
19. P. Larson, W. R. L. Lambrecht, A. Chantis, and M. van Schilfgaarde, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.75.045114 75, 045114 (2007).
20. H. Y. Geng, Y. Chen, Y. Kaneta, and M. Kinoshita, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.75.054111 75, 054111 (2007).
21. A. D. Becke, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.464304 98, 1372 (1993).
22. A. D. Becke, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.464913 98, 5648 (1993).
23. K. N. Kudin, G. E. Scuseria, and R. L. Martin, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.89.266402 89, 266402 (2002).
24. I. D. Prodan, G. E. Scuseria, J. A. Sordo, K. N. Kudin, and R. L. Martin, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1953427 123, 014703 (2005).
25. I. D. Prodan, G. E. Scuseria, and R. L. Martin, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.73.045104 73, 045104 (2006).
26. I. D. Prodan, G. E. Scuseria, and R. L. Martin, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.76.033101 76, 033101 (2007).
27. A. Svane, W. M. Temmerman, Z. Szotek, J. Lægsgaard, and H. Winter, Int. J. Quantum Chem. IJQCB2 0020-7608 10.1002/(SICI)1097-461X(2000)77:5<799: :AID-QUA2>3.0.CO;2-Z 77, 799 (2000).
28. L. Petit, A. Svane, Z. Szotek, and W. M. Temmerman, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.72.205118 72, 205118 (2005).
29. L. Petit, A. Svane, Z. Szotek, and W. M. Temmerman, Top. Appl. Phys. TAPHD4 0303-4216 106, 331 (2007).
30. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.77.3865 77, 3865 (1996);
31. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.78.1396 78, 1396 (E) (1997).
32. A. T. Boothroyd, C. H. Gardiner, S. J. S. Lister, P. Santini, B. D. Rainford, L. D. Noailles, D. B. Currie, R. S. Eccleston, and R. I. Bewley, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.86.2082 86, 2082 (2001).
33. C. H. Gardiner, A. T. Boothroyd, P. Pattison, M. J. McKelvy, G. J. McIntyre, and S. J. S. Lister, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.70.024415 70, 024415 (2004).
34. C. H. Gardiner, A. T. Boothroyd, M. J. McKelvy, G. J. McIntyre, and K. Prokeś, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.70.024416 70, 024416 (2004).
35. G. Bevilacqua, D. Ippolito, and L. Martinelli, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.69.155208 69, 155208 (2004).
36. S. Kern, C.-K. Loong, J. Faber, Jr., and G. H. Lander, Solid State Commun. SSCOA4 0038-1098 10.1016/0038-1098(84)90913-X 49, 295 (1984).
37. S. Kern, C.-K. Loong, and G. H. Lander, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.32.3051 32, 3051 (1985).
38. A. Bianconi, A. Kotani, K. Okada, R. Giorgi, A. Gargano, A. Marcelli, and T. Miyahara, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.38.3433 38, 3433 (1988).
39. H. Ogasawara, A. Kotani, K. Okada, and B. T. Thole, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.43.854 43, 854 (1991).
40. S. M. Butorin, L.-C. Duda, J.-H. Guo, N. Wassdahl, J. Nordgren, M. Nakazawa, and A. Kotani, J. Phys.: Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/9/38/019 9, 8155 (1997).
41. S. Kimura, F. Arai, and M. Ikezawa, J. Electron Spectrosc. Relat. Phenom. JESRAW 0368-2048 10.1016/0368-2048(96)02696-5 78, 135 (1996).
42. R. C. Karnatak, J.-M. Esteva, H. Dexpert, M. Gasgnier, P. E. Caro, and L. Albert, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.36.1745 36, 1745 (1987).
43. H. Dexpert, R. C. Karnatak, J.-M. Esteva, J. P. Connerade, M. Gasgnier, P. E. Caro, and L. Albert, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.36. 1750 36, 1750 (1987).
44. C. H. Gardiner, A. T. Boothroyd, S. J. S. Lister, M. J. McKelvy, S. Hull, and B. H. Larsen, Appl. Phys. A: Mater. Sci. Process. APAMFC 0947-8396 10.1007/s003390201847 74, S1773 (2002).
45. M. McKelvy and L. Eyring, J. Cryst. Growth JCRGAE 0022-0248 10.1016/0022-0248(83)90409-8 62, 635 (1983).
46. D. D. Koelling, A. M. Boring, and J. H. Wood, Solid State Commun. SSCOA4 0038-1098 10.1016/0038-1098(83)90550-1 47, 227 (1983).
47. J. Dbrowski, V. Zavodinsky, and A. Fleszar, Microelectron. Reliab. MCRLAS 0026-2714 10.1016/S0026-2714(01)00070-1 41, 1093 (2001).
48. S. Mehrotra and A. K. Bandyopadhyay, J. Alloys Compd. JALCEU 0925-8388 436, 56 (2007).
49. M. Diviś, J. Rusz, and V. Nekvasil, Czech. J. Phys. CZLIA6 0011-4626 54, D291 (2004).
50. M. Diviś and J. Rusz, J. Magn. Magn. Mater. JMMMDC 0304-8853 290-291, 1015 (2005).
51. P. Novák and M. Diviś, Phys. Status Solidi B PSSBBD 0370-1972 10.1002/pssb.200642512 244, 3168 (2007).
52. L.-G. Liu, Earth Planet. Sci. Lett. EPSLA2 0012-821X 10.1016/0012- 821X(80)90158-2 49, 166 (1980).
53. P. Blaha, K. Schwarz, G. K. H. Madsen, D. Kvasnicka, and J. Luitz, WIEN2K: An Augmented Plane Wave and Local Orbitals Program for Calculating Crystal Properties, edited by, K. Schwarz, (Vienna University of Technology, Austria, 2001).
54. J. Schweifer, P. Blaha, and K. Schwarz, in 2nd Austrian Grid Symposium, edited by, J. Volkert, T. Fahringer, D. Kranzlmüller, and, W. Schreiner, (Austrian Computer Society, Vienna, 2007), p. 179.
55. The jobs were managed by W2GRID, a Perl based middleware for grid computing, which allows to submit a job which is automatically migrated to the most suitable computer resource (cluster) and is executed there (see http://www.w2grid.at).
56. D. J. Singh, Planewaves, Pseudopotentials and the LAPW Method (Kluwer Academic, Boston, 1994).
57. E. Sjöstedt, L. Nordström, and D. J. Singh, Solid State Commun. SSCOA4 0038-1098 10.1016/S0038-1098(99)00577-3 114, 15 (2000).
58. D. D. Koelling and B. N. Harmon, J. Phys. C JPSOAW 0022-3719 10.1088/0022-3719/10/16/019 10, 3107 (1977).
59. A. H. MacDonald, W. E. Pickett, and D. D. Koelling, J. Phys. C JPSOAW 0022-3719 10.1088/0022-3719/13/14/009 13, 2675 (1980).
60. J. Kuneś, P. Novák, M. Diviś, and P. M. Oppeneer, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.63.205111 63, 205111 (2001).
61. A. I. Liechtenstein, V. I. Anisimov, and J. Zaanen, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.52.R5467 52, R5467 (1995).
62. V. I. Anisimov, I. V. Solovyev, M. A. Korotin, M. T. Czyzyk, and G. A. Sawatzky, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.48.16929 48, 16929 (1993).
63. V. I. Anisimov and O. Gunnarsson, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.43.7570 43, 7570 (1991).
64. G. K. H. Madsen and P. Novák, Europhys. Lett. EULEEJ 0295-5075 10.1209/epl/i2004-10416-x 69, 777 (2005).
65. A. B. Shick, A. I. Liechtenstein, and W. E. Pickett, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.60.10763 60, 10763 (1999).
66. C. H. Webster, L. M. Helme, A. T. Boothroyd, D. F. McMorrow, S. B. Wilkins, C. Detlefs, B. Detlefs, R. I. Bewley, and M. J. McKelvy, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.76.134419 76, 134419 (2007).
67. J. Jensen, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.76.144428 76, 144428 (2007).