Chadov, Stanislav (2007): Application of Many-Body Perturbation Theory to the Description of Correlated Metals. Dissertation, LMU München: Faculty of Chemistry and Pharmacy |
Preview |
PDF
Chadov_Stanislav.pdf 6MB |
Abstract
An efficient computational LSDA+DMFT toolbox for the description of correlated materials has been established. The method developed in this work provides an appropriate description of 3d-transition metal correlated bulk systems, concerning their ground-state properties (magnetic moments, total energies) as well as the high- and low-energy spectroscopies (valence-band angular-resolved photoemission, Fano-effect, optical and magneto-optical properties). The incorporation of the perturbational impurity solvers within the spin-polarized relativistic Korringa-Kohn-Rostoker (SPR-KKR) Green’s function method gives rise to a fully self-consistent procedure with respect both to the DFT (charge) and the DMFT (localized dynamical self-energy) self-consistency requirements. Thus, the solution of the many-electron problem can be achieved with a high precision. In turn this opens a possibility to investigate very delicate properties, as the orbital magnetic moments of 3d-transition metals. To develop a relatively fast and accurate approach for the low-energy spectroscopies, the DMFT was implemented within the wave function formalism in the framework of the Linearized Muffin-Tin Orbitals method (LMTO). Calculations are performed in a one-shot run, that does not allow to get the charge-self-consistent solution. In such a way all effects of the localized correlations are encapsulated in the Green’s function constructed as a resolvent to the LMTO one-particle Hamiltonian and accounting for the corresponding self-energy via the Dyson equation. The LMTO+DMFT scheme gives in comparison to a plain LSDA a significantly improved description of the magneto-optics in the 3d-transition metals, half-metallic Heusler ferromagnet NiMnSb, as well as for the heavy-fermion US compound.
Item Type: | Theses (Dissertation, LMU Munich) |
---|---|
Keywords: | local correlations, dynamical correlations, DFT, SDFT, DMFT, LSDA, LDA+U, LSDA+U, LSDA+DMFT, self-energy, Green's function, optical conductivity, magneto-optics, x-ray photoemission, Fano-effect, Galitsky-Migdal, FLEX, TMA, CPA, KKR, LMTO, heavy-fermion, 3d-transition metals, orbital magnetic moment |
Subjects: | 500 Natural sciences and mathematics > 540 Chemistry and allied sciences 500 Natural sciences and mathematics |
Faculties: | Faculty of Chemistry and Pharmacy |
Language: | English |
Date of oral examination: | 20. December 2007 |
1. Referee: | Ebert, Hubert |
MD5 Checksum of the PDF-file: | 44b37b67a3b7a56d6cf0faaafb8a4c1d |
Signature of the printed copy: | 0001/UMC 17360 |
ID Code: | 8711 |
Deposited On: | 07. Nov 2008 07:28 |
Last Modified: | 24. Oct 2020 07:16 |