Calculation of photoemission spectra of the doped Mott insulator La1-xSrxTiO3 using LDA+DMFT(QMC)

I. A. Nekrasov, K. Held, N. Blümer, A. I. Poteryaev, V. I. Anisimov, D. Vollhardt

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68 Citations (Scopus)

Abstract

The spectral properties of La1-cursive Greek chiSrcursive Greek chiTiO3, a doped Mott insulator with strong Coulomb correlations, are calculated with the ab initio computational scheme LDA+DMFT(QMC). It starts from the non-interacting electronic band structure as calculated by the local density approximation (LDA), and introduces the missing correlations by the dynamical mean-field theory (DMFT), using numerically exact quantum Monte-Carlo (QMC) techniques to solve the resulting self-consistent, multi-band single-impurity problem. The results of the LDA+DMFT(QMC) approach for the photoemission spectra of La1-cursive Greek chiSrcursive Greek chiTiO3 are in good agreement with experiment and represent a considerable qualitative and quantitative improvement on standard LDA calculations.

Original languageEnglish
Pages (from-to)55-61
Number of pages7
JournalEuropean Physical Journal B
Volume18
Issue number1
DOIs
Publication statusPublished - 1 Nov 2000
Externally publishedYes

Keywords

  • 71.27.+a Strongly correlated electron systems; heavy fermions
  • 74.25.Jb Electronic structure
  • 79.60.-i Photoemission and photoelectron spectra

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