Semiconducting transition-metal oxides based on d5 cations: Theory for MnO and Fe 2O 3

Physical Review B - Condensed Matter and Materials Physics

Volumn 85, Issue 20, 2012, Pages

  Peng, Haowei ^a   Lany, Stephan ^a  

^a NATIONAL RENEWABLE ENERGY LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 84861797431     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.85.201202     Document Type: Article

References (51)

1. H. Zhang, G. Chen, and D. W. Bahnemann, J. Mater. Chem. JMACEP 0959-9428 10.1039/b821991e 19, 5089 (2009).
2. C. Wadia, A. P. Alivisatos, and D. M. Kammen, Environ. Sci. Technol. ESTHAG 0013-936X 10.1021/es8019534 43, 2072 (2009).
3. K. Sivula, F. Le Formal, and M. Graetzel, ChemSUSChem 1864-5631 10.1002/cssc.201000416 4, 432 (2011).
4. D. Emin, Phys. Today PHTOAD 0031-9228 10.1063/1.2938044 35, 34 (1982).
5. L. D. Landau, Phys. Z. Sowjetunion 3, 664 (1933).
6. A. M. Stoneham, J. Chem. Soc., Faraday Trans. 2 JCFTBS 0300-9238 10.1039/f29898500505 85, 505 (1989).
7. J. M. Honig, in Basic Properties of Binary Oxides, edited by, A.Dominguez-Rodriguez, J. Castaing, and, R. Marquez, (University of Seville Press, Seville, 1984), p. 101.
8. A. R. Nagaraja, N. H. Perry, T. O. Mason, Y. Tang, M. Grayson, T. R. Paudel, S. Lany, and A. Zunger, J. Am. Ceram. Soc. JACTAW 0002-7820 10.1111/j.1551-2916.2011.04771.x 95, 269 (2012).
9. K. M. Rosso, D. M. A. Smith, and M. Dupuis, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1558534 118, 6455 (2003);
10. N. Iordanova, M. Dupuis, and K. M. Rosso, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1869492 122, 144305 (2005). (Pubitemid 40858305)
11. H. Kawazoe, M. Yasukawa, H. Hyodo, M. Kurita, H. Yanagi, and H. Hosono, Nature (London) NATUAS 0028-0836 10.1038/40087 389, 939 (1997). (Pubitemid 27485678)
12. H. Raebiger, S. Lany, and A. Zunger, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.76.045209 76, 045209 (2007).
13. J. Tate, H. L. Ju, J. C. Moon, A. Zakutayev, A. P. Richard, J. Russell, and D. H. McIntyre, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.80.165206 80, 165206 (2009).
14. L. Hedin, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.139.A796 139, A796 (1965).
15. S. Lany and A. Zunger, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.80. 085202 80, 085202 (2009).
16. S. Lany, Phys. Status Solidi B PSSBBD 0370-1972 10.1002/pssb.201046274 248, 1052 (2011).
17. A. Schrön, C. Rödl, and F. Bechstedt, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.82.165109 82, 165109 (2010).
18. C. G. Shull, E. O. Wollan, and W. C. Koehler, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.84.912 84, 912 (1951).
19. g is the only common representation: J. Osorio-Guillen, S. Lany, S. V. Barabash, and A. Zunger, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.96.107203 96, 107203 (2006);
20. I. S. Elfimov, S. Yunoki, and G. A. Sawatzky, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.89.216403 89, 216403 (2002).
21. G. Kresse and J. Hafner, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.47.558 47, 558 (1993);
22. G. Kresse and J. Hafner, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.49.14251 49, 14251 (1994).
23. M. Shishkin and G. Kresse, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.74.035101 74, 035101 (2006). (Pubitemid 44018062)
24. See Supplemental Material at http://link.aps.org/supplemental/10.1103/ PhysRevB.85.201202 for details of calculation.
25. P. E. Blöchl, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.50. 17953 50, 17953 (1994).
26. G. Kresse and D. Joubert, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.59.1758 59, 1758 (1999).
27. H. J. Monkhorst and J. D. Pack, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.13.5188 13, 5188 (1976).
28. S. L. Dudarev, G. A. Botton, S. Y. Savrasov, C. J. Humphreys, and A. P. Sutton, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.57.1505 57, 1505 (1998).
29. S. Lany and A. Zunger, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.78. 235104 78, 235104 (2008).
30. S. Lany and A. Zunger, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.81. 113201 81, 113201 (2010).
31. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.77.3865 77, 3865 (1996).
32. S. Lany, M. d'Avezac, P. Graf, and A. Zunger (unpublished).
33. M. Shishkin, M. Marsman, and G. Kresse, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.99.246403 99, 246403 (2007). (Pubitemid 350276636)
34. G. Trimarchi, H. Peng, J. Im, A. J. Freeman, V. Cloet, A. Raw, and K. R. Poeppelmeier, K. Biswas, S. Lany, and A. Zunger, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.84.165116 84, 165116 (2011).
35. P. Liao and E. A. Carter, Phys. Chem. Chem. Phys. PPCPFQ 1463-9076 10.1039/c1cp20829b 13, 15189 (2011).
36. S. Lany, H. Raebiger, and A. Zunger, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.77.241201 77, 241201 (R) (2008).
37. T. Usani and T. Masumi, Physica B+C PHBCDQ 0378-4363 10.1016/0378- 4363(77)90770-7 86-88, 985 (1977);
38. H. Y. Xu, S. L. Xu, X. D. Li, H. Wang, and H. Yan, Appl. Surf. Sci. ASUSEE 0169-4332 10.1016/j.apsusc.2005.06.011 252, 4091 (2006);
39. H. K. Bowen, D. Adler, and B. H. Auker, J. Solid State Chem. JSSCBI 0022-4596 10.1016/0022-4596(75)90340-0 12, 355 (1975);
40. I. Balberg and H. L. Pinch, J. Mag. Magn. Mater. JMMMDC 0304-8853 10.1016/0304-8853(78)90138-5 7, 12 (1978).
41. S. V. Faleev, M. van Schilfgaarde, and T. Kotani, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.93.126406 93, 126406 (2004);
42. C. Rödl, F. Fuchs, J. Furthmüller, and F. Bechstedt, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.79.235114 79, 235114 (2009).
43. J. D. Perkins, T. R. Paudel, A. Zakutayev, P. F. Ndione, P. A. Parilla, D. L. Young, S. Lany, D. S. Ginley, A. Zunger, N. H. Perry, Y. Tang, M. Grayson, T. O. Mason, J. S. Bettinger, Y. Shi, and M. F. Toney, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.84.205207 84, 205207 (2011).
44. A. J. Bosman and H. J. van Daal, Adv. Phys. ADPHAH 0001-8732 10.1080/00018737000101071 19, 1 (1970).
45. O. F. Schirmer, J. Phys.: Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/23/33/334218 23, 334218 (2011).
46. E. N. Heifets and A. L. Shluger, J. Phys. Condens. Matter. JCOMEL 0953-8984 10.1088/0953-8984/4/43/006 4, 8311 (1992).
47. J. P. Perdew, A. Ruzsinszky, G. I. Csonka, O. A. Vydrov, G. E. Scuseria, V. N. Staroverov, and J. Tao, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.76. 040501 76, 040501 (R) (2007). (Pubitemid 47569096)
48. D. Munoz Ramo, A. L. Shluger, J. L. Gavartin, and G. Bersuker, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.99.155504 99, 155504 (2007). (Pubitemid 47569113)
49. B. J. Morgan and G. W. Watson, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.80.233102 80, 233102 (2009).
50. Figures produced with vesta: K. Momma and F. Izumi, J. Appl. Crystallogr. JACGAR 0021-8898 10.1107/S0021889811038970 44, 1272 (2011).
51. S. Lany and A. Zunger, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.81. 205209 81, 205209 (2010).