Many-body effects on Cr(001) surfaces: An LDA+DMFT study

Abstract

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 $d_{z^2}$ and $d_{xz/yz}$ orbitals. Our results help to reconvene controversial experimental results from (I)PES and STM measurements.

8 pages, 5 figures

References in corpus (7)

• Hybridization expansion impurity solver: General formulation and application to Kondo lattice and two-orbital models
• Plane-wave based electronic structure calculations for correlated materials using dynamical mean-field theory and projected local orbitals
• Conserved quantities of SU(2)-invariant interactions for correlated fermions and the advantages for quantum Monte Carlo simulations
• Ab initio electronic structure calculation of correlated systems: EMTO-DMFT approach
• General DFT++ method implemented with projector augmented waves: Electronic structure of SrVO${}_3$ and the Mott Transition in Ca${}_{2-x}$Sr${}_x$RuO${}_4$
• Dynamical vertex approximation for nanoscopic systems
• Towards Mott design by $\delta$-doping of strongly correlated titanates

Cited by in corpus (4)

• Realistic theory of electronic correlations in nanoscopic systems
• On the origin of the quasi-particle peak in Cr(001) surfaces
• Impurities and other defects in correlated lattice electrons: Friedel oscillations and interference patterns
• An ab-initio study of the electron-phonon coupling within a Cr(001)-surface