Optical Absorption and Band Gap Reduction in (Fe1–xCrx)2O3 Solid Solutions: A First-Principles Study
作者： Yong Wang , Kenneth Lopata , Scott A Chambers , Niranjan Govind , Peter V Sushko
DOI: 10.1021/JP407496W
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摘要: We provide a detailed theoretical analysis of the character optical transitions and band gap reduction in (Fe1–xCrx)2O3 solid solutions using extensive periodic model embedded cluster calculations. Time-dependent density functional theory is used to calculate assign absorption bands for x = 0.0, 0.5, 1.0 photon energies up 5 eV. Consistent with recent experimental data, as much 0.7 eV respect that pure α-Fe2O3 found. This result attributed predominantly two effects: (i) higher valence edge ≈ compared those α-Cr2O3, (ii) onset Cr → Fe d–d excitations solutions. Broadening due hybridization O 2p 3d states also contributes reduction.
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sci-hub.se 参考文章(52)
Siqi Shi, A. L. Wysocki, K. D. Belashchenko, Magnetism of chromia from first-principles calculations Physical Review B. ,vol. 79, pp. 104404- ,(2009) , 10.1103/PHYSREVB.79.104404
Elaine A. Moore, First-principles study of the mixed oxide α − Fe Cr O 3 Physical Review B. ,vol. 76, pp. 195107- ,(2007) , 10.1103/PHYSREVB.76.195107
Sreelekha Benny, Ricardo Grau-Crespo, Nora H. de Leeuw, A theoretical investigation of α-Fe2O3–Cr2O3 solid solutions Physical Chemistry Chemical Physics. ,vol. 11, pp. 808- 815 ,(2009) , 10.1039/B815907F
M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, T.P. Straatsma, H.J.J. Van Dam, D. Wang, J. Nieplocha, E. Apra, T.L. Windus, W.A. de Jong, NWChem: a comprehensive and scalable open-source solution for large scale molecular simulations Computer Physics Communications. ,vol. 181, pp. 1477- 1489 ,(2010) , 10.1016/J.CPC.2010.04.018
David O. Scanlon, Charles W. Dunnill, John Buckeridge, Stephen A. Shevlin, Andrew J. Logsdail, Scott M. Woodley, C. Richard A. Catlow, Michael. J. Powell, Robert G. Palgrave, Ivan P. Parkin, Graeme W. Watson, Thomas W. Keal, Paul Sherwood, Aron Walsh, Alexey A. Sokol, Band alignment of rutile and anatase TiO2 Nature Materials. ,vol. 12, pp. 798- 801 ,(2013) , 10.1038/NMAT3697
N. Govind, P.V. Sushko, W.P. Hess, M. Valiev, K. Kowalski, Excitons in Potassium Bromide: A Study using Embedded Time-dependent Density Functional Theory and Equation-of-Motion Coupled Cluster Methods Chemical Physics Letters. ,vol. 470, pp. 353- 357 ,(2009) , 10.1016/J.CPLETT.2009.01.073
P. E. Blöchl, Projector augmented-wave method Physical Review B. ,vol. 50, pp. 17953- 17979 ,(1994) , 10.1103/PHYSREVB.50.17953
So Hirata, Martin Head-Gordon, Time-dependent density functional theory within the Tamm–Dancoff approximation Chemical Physics Letters. ,vol. 314, pp. 291- 299 ,(1999) , 10.1016/S0009-2614(99)01149-5
Vladimir I Anisimov, F Aryasetiawan, A I Lichtenstein, First-principles calculations of the electronic structure and spectra of strongly correlated systems: the LDA+ U method Journal of Physics: Condensed Matter. ,vol. 9, pp. 767- 808 ,(1997) , 10.1088/0953-8984/9/4/002
Kenneth Lopata, Niranjan Govind, Modeling Fast Electron Dynamics with Real-Time Time-Dependent Density Functional Theory: Application to Small Molecules and Chromophores Journal of Chemical Theory and Computation. ,vol. 7, pp. 1344- 1355 ,(2011) , 10.1021/CT200137Z