IV) Materials calculations with dynamical mean field theory (DMFT)
IV) Materials calculations with dynamical mean field theory (DMFT)
IV) Materials calculations with dynamical mean field theory (DMFT)
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LDA+<strong>DMFT</strong> for (V 0.962 Cr 0.038 ) 2 O 3 /V 2 O 3LDA+<strong>DMFT</strong>(QMC) spectrakh, Keller, Eyert, Vollhardt, Anisimov PRL’01 &PRB’04Intensity (arb. units)(V 0.962Cr 0.038) 2O 3a 1ge gπIntensity (arb. units)V 2O 3a 1ge gπElectronic correlations⇒ metal-insulator transition; J⇒ S=1-2 0 2 4 6E (ev)U =5.0 eV, J =0.93 eV, T =700 K