Correlation effects in insulating surface nanostructures / Mazurenko V. V.,Iskakov S. N.,Rudenko A. N.,Kashin I. V.,Sotnikov O. M.,Valentyuk M. V.,Lichtenstein A. I. // PHYSICAL REVIEW B. - 2013. - V. 88, l. 8.

ISSN/EISSN:

1098-0121 / нет данных

Type:

Article

Abstract:

We study the role of static and dynamical Coulomb correlation effects on the electronic and magnetic properties of individual Mn, Fe, and Co adatoms deposited on the CuN surface. For these purposes, we construct a realistic Anderson model, solve it by using the finite-temperature exact diagonalization method, and compare the calculated one-particle spectral functions with the LDA + U densities of states. In contrast to Mn/CuN and Fe/CuN, the cobalt system tends to form the electronic excitations at the Fermi level. Based on the calculated magnetic response functions, transverse relaxation times for the magnetic moments of impurity orbitals are estimated. To study the effect of the dynamical correlations on the exchange interaction in nanoclusters, we solve the two-impurity Anderson model for the Mn dimer on the CuN surface. It is found that the experimental exchange interaction can be well reproduced by employing U = 3 eV, which is two times smaller than the value used in static mean-field LDA + U calculations. This suggests an important role of dynamical correlations in the interaction between adatoms on a surface. To estimate the correlated exchange interaction in the general case we derive a simple and transparent analytical expression demonstrating that the renormalization of the electronic spectrum due to dynamical correlations leads to a rescaling of the magnetic interactions compared to density functional results.

Author keywords:

1ST-PRINCIPLES CALCULATIONS; MAGNETIC-ANISOTROPY; SPIN; SYSTEMS; ATOM

DOI:

10.1103/PhysRevB.88.085112

Web of Science ID:

ISI:000323033000004

Соавторы в МНС:

Другие поля

Поле	Значение
Month	AUG 12
Publisher	AMER PHYSICAL SOC
Address	ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA
Language	English
Article-Number	085112
Keywords-Plus	1ST-PRINCIPLES CALCULATIONS; MAGNETIC-ANISOTROPY; SPIN; SYSTEMS; ATOM
Research-Areas	Physics
Web-of-Science-Categories	Physics, Condensed Matter
ResearcherID-Numbers	Mazurenko, Vladimir/P-9241-2017 Sotnikov, Oleg/P-4374-2017 Rudenko, Alexander/E-2737-2017
Funding-Acknowledgement	DFG Grant (Germany) {[}SFB 668-A3]; grant program of the President of the Russian Federation {[}MK-5565.2013.2]; scientific program ``Development of Scientific Potential of Universities{''}; Ministry of Education and Science of the Russian Federation {[}N 14.A18.21.0076]; Russian Foundation for Basic Research {[}12-02-31331, 12-02-31294, 13-02-00374]
Funding-Text	We thank S. Loth, J. Wiebe, V. I. Anisimov, and M. I. Katsnelson for helpful discussions. This work is supported by DFG Grant No. SFB 668-A3 (Germany), the grant program of the President of the Russian Federation MK-5565.2013.2, the scientific program ``Development of Scientific Potential of Universities,{''} the contracts of the Ministry of Education and Science of the Russian Federation N 14.A18.21.0076, and the Russian Foundation for Basic Research 12-02-31331, 12-02-31294, and 13-02-00374
Number-of-Cited-References	31
Usage-Count-Last-180-days	3
Usage-Count-Since-2013	41
Journal-ISO	Phys. Rev. B
Doc-Delivery-Number	199YW