Putting DFT to the test: a first-principles study of electronic, magnetic, and optical properties of Co3O4.
作者： Vijay Singh , Monica Kosa , Koushik Majhi , Dan Thomas Major , None
DOI: 10.1021/CT500770M
关键词:
摘要: First-principles density functional theory (DFT) and a many-body Green's function method have been employed to elucidate the electronic, magnetic, and photonic properties of a spinel compound, Co3O4. Co3O4 is an antiferromagnetic semiconductor composed of cobalt ions in the Co2+ and Co3+ oxidation states. Co3O4 is believed to be a strongly correlated material, where the on-site Coulomb interaction (U) on Co d orbitals is presumably important, although this view has recently been contested. The suggested …
acs.org
sci-hub.se 参考文章(73)
Aoife B. Kehoe, David O. Scanlon, Graeme W. Watson, Nature of the band gap of Tl 2 O 3 Physical Review B. ,vol. 83, pp. 233202- ,(2011) , 10.1103/PHYSREVB.83.233202
Noa Marom, Fabio Caruso, Xinguo Ren, Oliver T. Hofmann, Thomas Körzdörfer, James R. Chelikowsky, Angel Rubio, Matthias Scheffler, Patrick Rinke, Benchmark of GW methods for azabenzenes Physical Review B. ,vol. 86, pp. 245127- ,(2012) , 10.1103/PHYSREVB.86.245127
Stefan Maintz, Volker L. Deringer, Andrei L. Tchougréeff, Richard Dronskowski, Analytic projection from plane-wave and PAW wavefunctions and application to chemical-bonding analysis in solids Journal of Computational Chemistry. ,vol. 34, pp. 2557- 2567 ,(2013) , 10.1002/JCC.23424
Jinping Liu, Jian Jiang, Chuanwei Cheng, Hongxing Li, Jixuan Zhang, Hao Gong, Hong Jin Fan, Co3O4 Nanowire@MnO2 Ultrathin Nanosheet Core/Shell Arrays: A New Class of High‐Performance Pseudocapacitive Materials Advanced Materials. ,vol. 23, pp. 2076- 2081 ,(2011) , 10.1002/ADMA.201100058
F. Caruso, P. Rinke, X. Ren, M. Scheffler, A. Rubio, Unified description of ground and excited states of finite systems: The self-consistent GW approach Physical Review B. ,vol. 86, pp. 081102- ,(2012) , 10.1103/PHYSREVB.86.081102
P. E. Blöchl, Projector augmented-wave method Physical Review B. ,vol. 50, pp. 17953- 17979 ,(1994) , 10.1103/PHYSREVB.50.17953
E. J. Baerends, O. V. Gritsenko, R. van Meer, The Kohn–Sham gap, the fundamental gap and the optical gap: the physical meaning of occupied and virtual Kohn–Sham orbital energies Physical Chemistry Chemical Physics. ,vol. 15, pp. 16408- 16425 ,(2013) , 10.1039/C3CP52547C
L. Qiao, H. Y. Xiao, H. M. Meyer, J. N. Sun, C. M. Rouleau, A. A. Puretzky, D. B. Geohegan, I. N. Ivanov, M. Yoon, W. J. Weber, M. D. Biegalski, Nature of the band gap and origin of the electro-/photo-activity of Co3O4 Journal of Materials Chemistry C. ,vol. 1, pp. 4628- 4633 ,(2013) , 10.1039/C3TC30861H
Miguel A. L. Marques, Julien Vidal, Micael J. T. Oliveira, Lucia Reining, Silvana Botti, Density-based mixing parameter for hybrid functionals Physical Review B. ,vol. 83, pp. 035119- ,(2011) , 10.1103/PHYSREVB.83.035119
W.L. Roth, The magnetic structure of Co3O4 Journal of Physics and Chemistry of Solids. ,vol. 25, pp. 1- 10 ,(1964) , 10.1016/0022-3697(64)90156-8