Many-body effects on Cr(001) surfaces: An LDA plus DMFT study
SourcePhysical Review B, 93, 19, (2016), pp. 7-14
Article / Letter to editor
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Theory of Condensed Matter
Physical Review B
SubjectTheory of Condensed Matter
The electronic structure of the Cr(001) surface with its sharp resonance at the Fermi level is a subject of controversial debate of many experimental and theoretical works. To date, it is unclear whether the origin of this resonance is an orbital Kondo or an electron-phonon coupling effect. We have combined ab initio density functional calculations with dynamical mean-field simulations to calculate the orbitally resolved spectral function of the Cr(001) surface. The calculated orbital character and shape of the spectrum is in agreement with data from (inverse) photoemission experiments. We find that dynamic electron correlations crucially influence the surface electronic structure and lead to a low energy resonance in the d(z2) and d(xz/yz) orbitals. Our results help to reconvene controversial experimental results from (I)PES and STM measurements.
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