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

被引：6

作者：

Schueler, M. ^{[1
,2
]}

Barthel, S. ^{[1
,2
]}

Karolak, M. ^{[3
]}

Poteryaev, A. I. ^{[4
,5
]}

Lichtenstein, A. I. ^{[6
,7
]}

Katsnelson, M. I. ^{[7
,8
]}

Sangiovanni, G. ^{[3
]}

Wehling, T. O. ^{[1
,2
]}

机构：

[1] Univ Bremen, Inst Theoret Phys, D-28359 Bremen, Germany

[2] Univ Bremen, Bremen Ctr Computat Mat Sci, D-28359 Bremen, Germany

[3] Univ Wurzburg, Inst Theoret Phys & Astrophys, Wurzburg, Germany

[4] Russian Acad Sci, Ural Branch, MN Miheev Inst Met Phys, Ekaterinburg, Russia

[5] Inst Quantum Mat Sci, Ekaterinburg, Russia

[6] Univ Hamburg, Inst Theoret Phys, Hamburg, Germany

[7] Ural Fed Univ, Theoret Phys & Appl Math Dept, Ekaterinburg, Russia

[8] Radboud Univ Nijmegen, Inst Mol & Mat, NL-6525 ED Nijmegen, Netherlands

来源：

PHYSICAL REVIEW B | 2016年 / 93卷 / 19期

基金：

欧洲研究理事会;

关键词：

MEAN-FIELD THEORY; ELECTRONIC-STRUCTURE; CORRELATED SYSTEMS;

D O I：

10.1103/PhysRevB.93.195115

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

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.

引用

页数：7

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