Hostname: page-component-78c5997874-fbnjt Total loading time: 0 Render date: 2024-11-13T00:37:49.511Z Has data issue: false hasContentIssue false
  • English
  • Français

Metal-Oxygen Hybridization and Core-Level Spectra in Actinide and Rare-Earth Oxides

Published online by Cambridge University Press:  24 May 2016

Jindřich Kolorenč
Jindřich Kolorenč*
Affiliation:
Institute of Physics, Czech Academy of Sciences, Na Slovance 2, 18221 Praha, Czech Republic
*
*(Email: kolorenc@fzu.cz)
Get access

Abstract

We employ a combination of the density-functional theory and the dynamical mean-field theory to study the electronic structure of selected rare-earth sesquioxides and dioxides. We concentrate on the core-level photoemission spectra, in particular, we illustrate how these spectra reflect the integer or fractional filling of the 4f orbitals. We compare the results to our earlier calculations of actinide dioxides and analyze why the core-level spectra of actinide compounds display a substantially reduced sensitivity to the filling of the 5f orbitals.

Keywords

actinidelanthanideoxide
Type
Articles
Information
MRS Advances , Volume 1 , Issue 44: Energy and Environment , 2016 , pp. 3007 - 3012
Copyright
Copyright © Materials Research Society 2016 

Access options

Get access to the full version of this content by using one of the access options below. (Log in options will check for institutional or personal access. Content may require purchase if you do not have access.)

References

REFERENCES

Kolorenč, J., Shick, A. B., and Lichtenstein, A. I., Phys. Rev. B 92, 085125 (2015).Google Scholar
Kotani, A. and Ogasawara, H., J. Electron. Spectrosc. Relat. Phenom. 60, 257 (1992).Google Scholar
Kotani, A., Kvashnina, K., Butorin, S., and Glatzel, P., Eur. Phys. J. B 85, 257 (2012).Google Scholar
Tobin, J. G., Yu, S.-W., Booth, C. H., Tyliszczak, T., Shuh, D. K., van der Laan, G., Sokaras, D., Nordlund, D., Weng, T.-C., and Bagus, P. S., Phys. Rev. B 92, 035111 (2015).Google Scholar
Blaha, P., Schwarz, K., Madsen, G. K. H., Kvasnicka, D., and Luitz, J., WIEN2K, An Augmented Plane Wave + Local Orbitals Program for Calculating Crystal Properties (Techn. Universität Wien, Austria, 2001).Google Scholar
Kuneš, J., Arita, R., Wissgott, P., Toschi, A., Ikeda, H., and Held, K., Comput. Phys. Commun. 181, 1888 (2010).Google Scholar
Mostofi, A. A., Yates, J. R., Lee, Y.-S., Souza, I., Vanderbilt, D., and Marzari, N., Comput. Phys. Commun. 178, 685 (2008).Google Scholar
Pinto, H., Mintz, M. H., Melamud, M., and Shaked, H., Phys. Lett. A 88, 81 (1982).Google Scholar
Villars, P., Pearson's Handbook Desk Edition: Crystallographic Data for Intermetallic Phases (ASM International, Materials Park, Ohio, 1997).Google Scholar
Faucher, M., Pannetier, J., Charreire, Y., and Caro, P., Acta Cryst. B 38, 344 (1982).Google Scholar
Gerward, L., Staun Olsen, J., Petit, L., Vaitheeswaran, G., Kanchana, V., and Svane, A., J. Alloys Compd. 400, 56 (2005).Google Scholar
Shelykh, A. I., Prokofiev, A. V., and Melekh, B. T., Fiz. Tverd. Tela 38, 427 (1996).Google Scholar
Prokofiev, A. V., Shelykh, A. I., and Melekh, B. T., J. Alloys Compd. 242, 41 (1996).Google Scholar
Lu, X., Li, X., Chen, F., Ch. Ni, Z. Chen, J. Alloys Compd. 476, 958 (2009).Google Scholar
Pourovskii, L. V., Amadon, B., Biermann, S., and Georges, A., Phys. Rev. B 76, 235101 (2007).Google Scholar
Georges, A., Kotliar, G., Krauth, W., and Rozenberg, M., Rev. Mod. Phys. 81, 235 (1996).Google Scholar
Jacob, D., Haule, K., and Kotliar, G., Europhys. Lett. 84, 57009 (2008).Google Scholar
Jiang, H., Rinke, P., and Scheffler, M., Phys. Rev. B 86, 125115 (2012).Google Scholar
Kim, H.-D., Noh, H.-J., Kim, K. H., and Oh, S.-J., Phys. Rev. Lett. 93, 126404 (2004).Google Scholar
de Groot, F and Kotani, A., Core Level Spectroscopy of Solids (CRC Press, 2008).Google Scholar
Kotani, A. and Yamazaki, T., Prog. Theor. Phys. Suppl. 108, 117 (1992).Google Scholar
Wuilloud, E., Delley, B., Schneider, W. -D., and Baer, Y., Phys. Rev. Lett. 53, 202 (1984)Google Scholar
Baer, Y. and Schoenes, J., Solid State Commun. 33, 885 (1980).Google Scholar
Veal, B. W., Lam, D. J., Diamond, H., and Hoekstra, H. R., Phys. Rev. B 15, 2929 (1977).Google Scholar
Roy, L. E., Durakiewicz, T., Martin, R. L., Peralta, J. E., Scuseria, G. E., Olson, C. G., Joyce, J. J., and Guziewicz, E., J. Comput. Chem. 29, 2288 (2008).Google Scholar
Fuggle, J. C., Campagna, M., Zolnierek, Z., Lässer, R., and Platau, A., Phys. Rev. Lett. 45, 1597 (1980).CrossRefGoogle Scholar
Rueff, J.-P., Itié, J.-P., Taguchi, M., Hague, C. F., Mariot, J.-M., Delaunay, R., Kappler, J.-P., and Jaouen, N., Phys. Rev. Lett. 96, 237403 (2006).Google Scholar
Booth, C. H. et al. , J. Electron. Spectrosc. Relat. Phenom. 194, 57 (2014).Google Scholar