Electronic Structure of Rare Earth Oxides
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The electronic structures of dioxides, REO2, and sesquioxides, RE2O3, of the rare earths, RE=Ce, Pr, Nd, Pm, Sm, Eu, Gd, Tb, Dy and Ho, are calculated with the self-interaction-corrected local-spin-density approximation. The valencies of the rare earth ions are determined from total-energy minimization. Ce, Pr, and Tb are found to have tetravalent configurations in their dioxides, while for all the sesquioxides the trivalent ground-state configuration is most favourable. Tetravalent NdO2 is predicted to exist as a metastable phase – unstable towards the formation of hexagonal Nd2O3. The trends of the band gap structure are discussed.
Keywords71.55.-i; 72.80.Sk; 73.20.At; 75.47.Lx; 77.55.+f
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- L. Eyring: The binary rare earth oxides, in K. A. Gschneider Jr., L. Eyring (Eds.): Handbook on the Physics and Chemistry of Rare Earths, vol. 3 (North-Holland, Amsterdam 1979) p. 337 Google Scholar
- W. M. Temmerman, A. Svane, Z. Szotek, H. Winter: Applications of self-interaction corrections to localized states in solids, in J. F. Dobson, G. Vignale, M. P. Das (Eds.): Electronic Density Functional Theory: Recent Progress and New Directions (Plenum, New York 1998) Google Scholar
- W. M. Temmerman, A. Svane, Z. Szotek, H. Winter, S. Beiden: On the implementation of the self-interaction corrected local spin density approximation for d- and f-electron systems, in H. Dreyss'e (Ed.): Electronic Structure and Physical Properties of Solids: The Uses of the LMTO Method, Lecture Notes in Physics 535 (Springer, Berlin, Heidelberg 2000) Google Scholar
- O. K. Andersen, O. Jepsen, D. Glötzel: Canonical description of the band structures of metals, in F. Bassani, F. Fumi, M. P. Tosi (Eds.): Canonical Description of the Band Structures of Metals (North-Holland, Amsterdam 1985) Google Scholar
- P. Villars, L. D. Calvert: Pearson's Handbook of Crystallographic Data for Intermetallic Phases, 2 ed. (ASM International, Ohio 1991) Google Scholar
- R. W. G. Wyckoff: Crystal Structures, vol. 2 (Wiley, New York 1967) Google Scholar