Publication detail

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

KUNEŠ, J. LEONOV, I. AUGUSTINSKÝ, P. KŘÁPEK, V. KOLLAR, M. VOLLHARDT, D.

Original Title

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

Type

journal article in Web of Science

Language

English

Original Abstract

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 developed the necessary tools within the dynamical mean-field theory (DMFT) to search for electronic instabilities in materials close to spin-state crossovers and 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. To be able to investigate correlation-induced phase instabilities we developed and implemented a formalism for the computation of total energies and forces within a fully charge self-consistent combination of density functional theory and DMFT. Applications of this scheme to the study of structural instabilities of selected correlated electron materials such as Fe and FeSe are reviewed in the second part of the paper.

Keywords

correlated materials

Authors

KUNEŠ, J.; LEONOV, I.; AUGUSTINSKÝ, P.; KŘÁPEK, V.; KOLLAR, M.; VOLLHARDT, D.

Released

10. 7. 2017

ISBN

1951-6401

Periodical

European Physical Journal: Special Topics

Year of study

226

Number

11

State

French Republic

Pages from

2641

Pages to

2675

Pages count

35

URL

http://dx.doi.org/10.1140/epjst/e2017-70054-6

BibTex

@article{BUT138021,
  author="Jan {Kuneš} and Ivan {Leonov} and Pavel {Augustinský} and Vlastimil {Křápek} and Marcus {Kollar} and Dieter {Vollhardt}",
  title="LDA+DMFT approach to ordering phenomena and the structural stability of correlated materials",
  journal="European Physical Journal: Special Topics",
  year="2017",
  volume="226",
  number="11",
  pages="2641--2675",
  doi="10.1140/epjst/e2017-70054-6",
  issn="1951-6401",
  url="http://dx.doi.org/10.1140/epjst/e2017-70054-6"
}