Valence fluctuations and empty-state resonance for Fe adatom on a surface / Iskakov S. N.,Mazurenko V. V.,Valentyuk M. V.,Lichtenstein A. I. // PHYSICAL REVIEW B. - 2015. - V. 92, l. 24.

ISSN/EISSN:

1098-0121 / 1550-235X

Type:

Article

Abstract:

We report on the formation of the high-energy empty-state resonance in the electronic spectrum of the iron adatom on the Pt(111) surface. By using the combination of the first-principles methods and the finite-temperature exact diagonalization approach, we show that the resonance is the result of the valence fluctuations between atomic configurations of the impurity. Our theoretical finding is fully confirmed by the results of the scanning tunneling microscopy measurements {[}M. F. Crommie et al., Phys. Rev. B 48, 2851 (1993)]. In contrast to the previous theoretical results obtained by using local spin density approximation, the paramagnetic state of the impurity in the experiment is naturally reproduced within our approach. This opens a way for interpretation of STM data collected earlier for metallic surface nanosystems with iron impurities.

Author keywords:

SCANNING TUNNELING MICROSCOPE; INITIO MOLECULAR-DYNAMICS; TOTAL-ENERGY CALCULATIONS; WAVE BASIS-SET; SPECTROSCOPY; METALS; SCALE; ATOM

DOI:

10.1103/PhysRevB.92.245135

Web of Science ID:

ISI:000367378900012

Соавторы в МНС:

Другие поля

Поле	Значение
Month	DEC 28
Publisher	AMER PHYSICAL SOC
Address	ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA
Language	English
Article-Number	245135
EISSN	1550-235X
Keywords-Plus	SCANNING TUNNELING MICROSCOPE; INITIO MOLECULAR-DYNAMICS; TOTAL-ENERGY CALCULATIONS; WAVE BASIS-SET; SPECTROSCOPY; METALS; SCALE; ATOM
Research-Areas	Physics
Web-of-Science-Categories	Physics, Condensed Matter
ResearcherID-Numbers	Mazurenko, Vladimir/P-9241-2017 Lichtenstein, Alexander/K-8730-2012
ORCID-Numbers	Lichtenstein, Alexander/0000-0003-0152-7122
Funding-Acknowledgement	Russian Science Foundation {[}14-12-00306]
Funding-Text	The hospitality of the Institute of Theoretical Physics of Hamburg University is gratefully acknowledged. The work is supported by the grant program of the Russian Science Foundation 14-12-00306.
Number-of-Cited-References	28
Usage-Count-Last-180-days	3
Usage-Count-Since-2013	13
Journal-ISO	Phys. Rev. B
Doc-Delivery-Number	CZ8WD