For distribution

[CM ICTP - Trieste]

JOINT ICTP/SISSA CONDENSED MATTER SEMINARS






Seminar Room - ICTP Leonardo Building  (first floor)




Wednesday, 8 October -     4:00 p.m.



V. ANISIMOV   ( Institute for Metal Physics, Ekaterinburg )




"Density Functional and Dynamical Mean-Field Theory (DFT+DMFT) method  
and its applications to correlation effects in electronic structure  
of real materials"




Abstract



Dynamical Mean-Field Theory (DMFT) is a powerful tool to study  
Coulomb correlations. To use it for real materials it should be  
combined with Density Functional Theory (DFT) methods. Wannier  
functions are used as localized orbitals basis to define Hamiltonian  
parameters. Coulomb interaction parameters are obtained in  
“constrained DFT” calculations.
DFT+DMFT method was applied to a number of narrow-band materials  
where correlation effects result in anomalous physical properties:
- Strongly correlated metals SrVO3
- Metal-insulator transition in V2O3
- Heavy fermions in d-system Li2VO4
- Charge transfer insulator NiO
- Metal insulator transition with pressure in MnO
- Correlated covalent insulators FeSi and FeSb2
- Novel superconductor LaOFeAs
- Jahn-Teller distortions in KCuF3
- f-electrons localization in Ce