Approaching finite-temperature phase diagrams of strongly correlated materials: A case study for V 2O 3

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Autor/in:
Erscheinungsjahr:
2012
Medientyp:
Text
Schlagworte:
  • Semiconductor insulator boundaries
  • Metal insulator boundaries
  • Metal-insulator transition
  • Secondary Batteries
  • Electric Batteries
  • Lithium Alloys
  • Semiconductor insulator boundaries
  • Metal insulator boundaries
  • Metal-insulator transition
  • Secondary Batteries
  • Electric Batteries
  • Lithium Alloys
Beschreibung:
  • Examining phase stabilities and phase equilibria in strongly correlated materials asks for a next level in the many-body extensions to the local-density approximation (LDA) beyond mainly spectroscopic assessments. Here, we put the charge-self-consistent LDA + dynamical mean-field theory (DMFT) methodology based on projected local orbitals for the LDA + DMFT interface and a tailored pseudopotential framework into action in order to address such thermodynamics of realistic strongly correlated systems. Namely, a case study for the electronic phase diagram of the well-known prototype Mott-phenomena system V2O3 at higher temperatures is presented. We are able to describe the first-order metal-to-insulator transitions with negative pressure and temperature from the self-consistent computation of the correlated total energy in line with experimental findings.
Lizenz:
  • info:eu-repo/semantics/restrictedAccess
Quellsystem:
Forschungsinformationssystem der UHH

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oai:www.edit.fis.uni-hamburg.de:publications/391a138b-196f-4a1e-bdae-058d1580b4db