LDA+DMFT approach to ordering phenomena and the structural stability of correlated materials

0482208 - FZÚ 2018 RIV DE eng J - Journal Article
Kuneš, Jan - Leonov, I. - Augustinský, Pavel - Křápek, V. - Kollar, M. - Vollhardt, D.
LDA+DMFT approach to ordering phenomena and the structural stability of correlated materials.
European Physical Journal-Special Topics. Roč. 226, č. 11 (2017), s. 2641-2675. ISSN 1951-6355. E-ISSN 1951-6401
Institutional support: RVO:68378271
Keywords : dynamical mean-field theory * Hubbard model * spin-state transition
OECD category: Condensed matter physics (including formerly solid state physics, supercond.)
Impact factor: 1.947, year: 2017

Materials with correlated electrons often respond very strongly to external or internal influences, leading to instabilities and states of matter with broken symmetry. This behavior can be studied theoretically either by evaluating the linear response characteristics, or by simulating the ordered phases of the materials under investigation. We developer the necessary tools within the dynamical meanfield theory (DMFT) to search for electronic instabilities in materials close to spin state crossover sand to analyze the properties of the corresponding ordered states. This investigation,motivated by the physics of LaCoO3 led to a discovery of condensation of spinful excitons in the two-orbital Hubbard model with a surprisingly rich phase diagram. The results are reviewed in the first part of the article. Electronic correlations can also be the driving force behind structural transformations of materials.
Permanent Link: http://hdl.handle.net/11104/0277589