Putting DFT to the test: A first-principles study of electronic, magnetic, and optical properties of Co3O4

Journal of Chemical Theory and Computation

Volumn 11, Issue 1, 2015, Pages 64-72

  Singh, Vijay ^a   Kosa, Monica ^a   Majhi, Koushik ^a   Major, Dan Thomas ^a  

^a BAR ILAN UNIVERSITY   (Israel)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 84921395856     PISSN: 15499618     EISSN: 15499626     Source Type: Journal    
DOI: 10.1021/ct500770m     Document Type: Article

References (71)

1. 2 films Nature 1991, 353, 737-740
2. Lewis, N. S. Toward Cost-Effective Solar Energy Use Science 2007, 315, 798-801
3. Hagfeldt, A.; Boschloo, G.; Sun, L.; Kloo, L.; Pettersson, H. Dye-Sensitized Solar Cells Chem. Rev. 2010, 110, 6595-6663
4. Rühle, S.; Shalom, M.; Zaban, A. Quantum-Dot-Sensitized Solar Cells ChemPhysChem 2010, 11, 2290-2304
5. Nayak, P. K.; Bisquert, J.; Cahen, D. Assessing Possibilities and Limits for Solar Cells Adv. Mater. 2011, 23, 2870-2876
6. Burschka, J.; Pellet, N.; Moon, S.-J.; Humphry-Baker, R.; Gao, P.; Nazeeruddin, M. K.; Grätzel, M. Sequential deposition as a route to high-performance perovskite-sensitized solar cells Nature 2013, 499, 316-319
7. Rühle, S.; Anderson, A. Y.; Barad, H.-N.; Kupfer, B.; Bouhadana, Y.; Rosh-Hodesh, E.; Zaban, A. All-Oxide Photovoltaics J. Phys. Chem. Lett. 2012, 3, 3755-3764
8. Anderson, A. Y.; Bouhadana, Y.; Barad, H.-N.; Kupfer, B.; Rosh-Hodesh, E.; Aviv, H.; Tischler, Y. R.; Rühle, S.; Zaban, A. Quantum Efficiency and Bandgap Analysis for Combinatorial Photovoltaics: Sorting Activity of Cu-O Compounds in All-Oxide Device Libraries ACS. Comb. Sci. 2014, 16, 53-65
9. 4 J. Mater. Chem. C 2013, 1, 4628-4633
10. 2 Heterojunction Solar Cells Adv. Energy Mater. 2014, 10.1002/aenm.201401007
11. 4 Nanotubes and Their Application as Lithium-Ion Battery Electrodes Adv. Mater. 2008, 20, 258-262
12. Jiao, F.; Frei, H. Nanostructured Cobalt Oxide Clusters in Mesoporous Silica as Efficient Oxygen-Evolving Catalysts Angew. Chem., Int. Ed. 2009, 48, 1841-1844
13. 2 generation from water/ethanol J. Am. Chem. Soc. 2011, 133, 19362-19365
14. 4 nanocrystals on graphene as a synergistic catalyst for oxygen reduction reaction Nat. Mater. 2011, 10, 780-786
15. 2 Ultrathin Nanosheet Core/Shell Arrays: A New Class of High-Performance Pseudocapacitive Materials Adv. Mater. 2011, 23, 2076-2081
16. 4 Spinel Oxides Adv. Funct. Mater. 2011, 21, 4493-4501
17. 4 and the effect of the crystal plane on electrochemical performance Adv. Mater. 2012, 24, 5762-5766
18. 4 J. Phys. Chem. Solids 1964, 25, 1-10
19. 4. II. Theory of the NMR Shift J. Phys. Soc. Jpn. 1966, 21, 484-490
20. 4 Phys. Status Solidi B 1976, 73, 223-228
21. Walsh, A.; Wei, S.-H.; Yan, Y.; Al-Jassim, M.; Turner, J. A.; Woodhouse, M.; Parkinson, B. Structural, magnetic, and electronic properties of the Co-Fe-Al oxide spinel system: Density-functional theory calculations Phys. Rev. B 2007, 76 165119
22. Chen, J.; Wu, X.; Selloni, A. Electronic structure and bonding properties of cobalt oxide in the spinel structure Phys. Rev. B 2011, 83 245204
23. Zaanen, J.; Sawatzky, G.; Allen, J. Band gaps and electronic structure of transition-metal compounds Phys. Rev. Lett. 1985, 55, 418-421
24. c superconductors and related compounds Pramana 1992, 38, L531-L538
25. Arima, T.; Tokura, Y.; Torrance, J. Variation of optical gaps in perovskite-type 3d transition-metal oxides Phys. Rev. B 1993, 48, 17006-17009
26. Chuang, T.; Brundle, C.; Rice, D. Interpretation of the X-ray photoemission spectra of cobalt oxides and cobalt oxide surfaces Surf. Sci. 1976, 59, 413-429
27. 4 J. Phys. Chem. Solids 1979, 40, 29-37
28. Tanaka, T. Optical Constants of Polycrystalline 3d Transition Metal Oxides in the Wavelength Region 350 to 1200 nm Jpn. J. Appl. Phys. 1979, 18, 1043-1047
29. 4 films Solid State Commun. 1983, 47, 577-584
30. 4 films prepared by chemical vapour deposition Mater. Chem. Phys. 1998, 53, 225-230
31. Barreca, D.; Massignan, C.; Daolio, S.; Fabrizio, M.; Piccirillo, C.; Armelao, L.; Tondello, E. Composition and microstructure of cobalt oxide thin films obtained from a novel cobalt(II) precursor by chemical vapor deposition Chem. Mater. 2001, 13, 588-593
32. 4 Solid State Commun. 2003, 127, 25-28
33. 4 J. Phys. Chem. C 2014, 118, 3426-3432
34. 4 spinel films J. Phys. Chem. Solids 1987, 48, 649-656
35. 4 by density functional calculations Surf. Sci. 2009, 603, 653-658
36. Baerends, E.; Gritsenko, O.; Van Meer, R. The Kohn-Sham gap, the fundamental gap and the optical gap: The physical meaning of occupied and virtual Kohn-Sham orbital energies Phys. Chem. Chem. Phys. 2013, 15, 16408-16425
37. 4 with normal spinel structure from first principles calculations J. Phys. Chem. Solids 2014, 75, 148-152
38. Li, W.; Walther, C. F.; Kuc, A.; Heine, T. Density functional theory and beyond for band-gap screening: Performance for transition-metal oxides and dichalcogenides J. Chem. Theory Comput. 2013, 9, 2950-2958
39. Aryasetiawan, F.; Gunnarsson, O. The GW method Rep. Prog. Phys. 1998, 61, 237-312
40. Kresse, G.; Hafner, J. Ab initio molecular dynamics for liquid metals Phys. Rev. B 1993, 47, 558-561
41. Blöchl, P. E. Projector augmented-wave method Phys. Rev. B 1994, 50, 17953-17979
42. Kresse, G.; Furthmüller, J. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Phys. Rev. B 1996, 54, 11169-11186
43. Heyd, J.; Scuseria, G. E.; Ernzerhof, M. Hybrid functionals based on a screened Coulomb potential J. Chem. Phys. 2003, 118, 8207-8215
44. Blöchl, P. E.; Jepsen, O.; Andersen, O. K. Improved tetrahedron method for Brillouin-zone integrations Phys. Rev. B 1994, 49, 16223-16233
45. Cococcioni, M.; de Gironcoli, S. Linear response approach to the calculation of the effective interaction parameters in the LDA+U method Phys. Rev. B 2005, 71 035105
46. Marques, M. A. L.; Vidal, J.; Oliveira, M. J. T.; Reining, L.; Botti, S. Density-based mixing parameter for hybrid functionals Phys. Rev. B 2011, 83 035119
47. 3 Phys. Rev. B 2011, 83 233202
48. Gajdoš, M.; Hummer, K.; Kresse, G.; Furthmüller, J.; Bechstedt, F. Linear optical properties in the projector-augmented wave methodology Phys. Rev. B 2006, 73 045112
49. 2 Phys. Rev. B 2011, 84 085145
50. 3) as a benchmark Phys. Chem. Chem. Phys. 2011, 13, 15189-15199
51. Dronskowski, R.; Blöchl, P. E. Crystal orbital Hamilton populations (COHP): Energy-resolved visualization of chemical bonding in solids based on density-functional calculations J. Phys. Chem. B 1993, 97, 8617-8624
52. Deringer, V. L.; Tchougréeff, A. L.; Dronskowski, R. Crystal Orbital Hamilton Population (COHP) Analysis As Projected from Plane-Wave Basis Sets J. Phys. Chem. A 2011, 115, 5461-5466
53. Maintz, S.; Deringer, V. L.; Tchougréeff, A. L.; Dronskowski, R. Analytic projection from plane-wave and PAW wavefunctions and application to chemical-bonding analysis in solids J. Comput. Chem. 2013, 34, 2557-2567
54. 6: A case study for A-site covalency-driven local cationic order in double perovskites Phys. Rev. B 2012, 86 014203
55. Onida, G.; Reining, L.; Rubio, A. Electronic excitations: Density-functional versus many-body Greens-function approaches Rev. Mod. Phys. 2002, 74, 601-659
56. van Schilfgaarde, M.; Kotani, T.; Faleev, S. Quasiparticle Self-Consistent GW Theory Phys. Rev. Lett. 2006, 96 226402
57. Shishkin, M.; Kresse, G. Self-consistent GW calculations for semiconductors and insulators Phys. Rev. B 2007, 75 235102
58. Toroker, M. C.; Kanan, D. K.; Alidoust, N.; Isseroff, L. Y.; Liao, P.; Carter, E. A. First principles scheme to evaluate band edge positions in potential transition metal oxide photocatalysts and photoelectrodes Phys. Chem. Chem. Phys. 2011, 13, 16644-16654
59. Caruso, F.; Rinke, P.; Ren, X.; Scheffler, M.; Rubio, A. Unified description of ground and excited states of finite systems: The self-consistent GW approach Phys. Rev. B 2012, 86 081102
60. 0 within the random-phase approximation Phys. Rev. B 1996, 54, 8411-8419
61. Holm, B.; von Barth, U. Fully self-consistent GW self-energy of the electron gas Phys. Rev. B 1998, 57, 2108-2117
62. Kotani, T.; van Schilfgaarde, M.; Faleev, S. V.; Chantis, A. Quasiparticle self-consistent GW method: A short summary J. Phys.: Condens. Matter 2007, 19 365236
63. Marom, N.; Caruso, F.; Ren, X.; Hofmann, O. T.; Körzdörfer, T.; Chelikowsky, J. R.; Rubio, A.; Scheffler, M.; Rinke, P. Benchmark of GW methods for azabenzenes Phys. Rev. B 2012, 86 245127
64. Hamann, D.; Vanderbilt, D. Maximally localized Wannier functions for GW quasiparticles Phys. Rev. B 2009, 79 045109
65. Hautier, G.; Miglio, A.; Ceder, G.; Rignanese, G.-M.; Gonze, X. Identification and design principles of low hole effective mass p-type transparent conducting oxides Nat. Commun. 2013, 4 2292
66. Perdew, J. P. Density functional theory and the band gap problem Int. J. Quantum Chem. 1985, 28, 497-523
67. Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized gradient approximation made simple Phys. Rev. Lett. 1996, 77, 3865-3868
68. Lucero, M.; Henderson, T. M.; Scuseria, G. Improved semiconductor lattice parameters and band gaps from a middle-range screened hybrid exchange functional J. Phys.: Condens. Matter 2012, 24 145504
69. Dudarev, S. L.; Botton, G. A.; Savrasov, S. Y.; Humphreys, C. J.; Sutton, A. P. Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study Phys. Rev. B 1998, 57, 1505-1509
70. Perdew, J. P.; Ernzerhof, M.; Burke, K. Rationale for mixing exact exchange with density functional approximations J. Chem. Phys. 1996, 105, 9982-9985
71. 4 Phys. Status Solidi B 1975, 68, 535-541