Zoelfl, M. B. and Pruschke, T. and Keller, J. and Poteryaev, A. I. and Nekrasov, I. A. and Anisimov, V. I. (2000) Combining density-functional and dynamical-mean-field theory for La1-xSrxTiO3. PHYSICAL REVIEW B, 61 (19). pp. 12810-12815. ISSN 1098-0121, 1550-235X
Full text not available from this repository.Abstract
The dynamical-mean-held theory combined with the noncrossing approximation is used to set up a scheme to study the electronic structure of strongly correlated electron systems. The noninteracting band structure is obtained from a density-functional calculation within the local-density approximation. With this method the doped Mott insulator La1-xSxTi O-3 is studied. Starting from first-principle calculations for a cubic and an orthorhombic system we determine the one-particle spectrum. Both one-particle spectra show a lower Hubbard band (seen as d(1)-->d(0) transitions in photoemission experiments) and a quasiparticle resonance near the Fermi energy and the upper Hubbard band (d(1)-->d(2) transitions in an inverse photoemission experiment). The upper Hubbard band develops a multipeak structure, a consequence of the consideration of all local two-particle correlations, which leads to the full multiplet structure in the atomic limit. The calculation for the orthorhombic system shows qualitative good agreement when compared with experimental photoemission spectra.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | NORMAL-STATE PROPERTIES; INFINITE DIMENSIONS; HUBBARD-MODEL; MOTT TRANSITION; ELECTRONIC-STRUCTURE; FIRST-PRINCIPLES; BAND THEORY; SYSTEMS; DEGENERACY; |
| Subjects: | 500 Science > 530 Physics |
| Divisions: | Physics > Institute of Theroretical Physics |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 03 May 2022 09:16 |
| Last Modified: | 03 May 2022 09:16 |
| URI: | https://pred.uni-regensburg.de/id/eprint/42484 |
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