Metal-insulator transitions and magnetism in correlated band insulators: FeSi and Fe1-xCoxSi / Mazurenko V. V.,Shorikov A. O.,Lukoyanov A. V.,Kharlov K.,Gorelov E.,Lichtenstein A. I.,Anisimov V. I. // PHYSICAL REVIEW B. - 2010. - V. 81, l. 12.

ISSN/EISSN:
1098-0121 / нет данных
Type:
Article
Abstract:
The LDA+DMFT (local density approximation combined with dynamical mean-field theory) computation scheme has been used to study spectral and magnetic properties of FeSi and Fe1-xCoxSi. Having compared different models, we conclude that a correlated band insulator scenario in contrast to Kondo insulator model agrees well with FeSi band structure and experimental data. Coulomb correlation effects lead to band narrowing of the states near the Fermi level with mass renormalization parameter m({*})approximate to 2 in agreement with the results of angle-resolved photoemission spectroscopy. Temperature dependence of spectral functions and magnetic susceptibility calculated in DMFT reproduces transition from nonmagnetic semiconductor to metal with local magnetic moments observed experimentally. Cobalt doping leads to ferromagnetism that has itinerant nature and can be successfully described by the LDA+DMFT method.
Author keywords:
FEXCO1-XSI; GAP; SEMICONDUCTOR; CRYSTALS; NEUTRON; ALLOYS; MODEL
DOI:
10.1103/PhysRevB.81.125131
Web of Science ID:
ISI:000276248900068
Соавторы в МНС:
Другие поля
Поле Значение
Month MAR
Publisher AMER PHYSICAL SOC
Address ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA
Language English
Article-Number 125131
Keywords-Plus FEXCO1-XSI; GAP; SEMICONDUCTOR; CRYSTALS; NEUTRON; ALLOYS; MODEL
Research-Areas Physics
Web-of-Science-Categories Physics, Condensed Matter
ResearcherID-Numbers Anisimov, Vladimir/K-1235-2013 Lichtenstein, Alexander/K-8730-2012 Gorelov, Evgeny/L-6465-2013 Mazurenko, Vladimir/P-9241-2017 Shorikov, Alexey/J-3551-2013 Mazurenko, Vladimir/E-7694-2011 Lukoyanov, Alexey/J-8069-2013
ORCID-Numbers Anisimov, Vladimir/0000-0002-1087-1956 Lichtenstein, Alexander/0000-0003-0152-7122 Shorikov, Alexey/0000-0001-7607-6130 Lukoyanov, Alexey/0000-0003-4459-0893
Funding-Acknowledgement Institute of Theoretical Physics of Hamburg University {[}SFB 668]; Institute of Theoretical Physics of ETH-Zurich; Russian Federation {[}MK-1162.2009.2, NSH 1941.2008.2, RFFI 07-02-00041, RFFI-09-02-00431a]; program ``Development of scientific potential of universities{''} {[}N 2.1.1/779]; Russian Federal Agency of Science and Innovation {[}N 02.740.11.0217]; Ural Division of the Russian Academy of Sciences {[}N7, N28]
Funding-Text The hospitality of the Institute of Theoretical Physics of Hamburg University (Grant No. SFB 668) and the Institute of Theoretical Physics of ETH-Zurich is gratefully acknowledged. We would like to thank T. M. Rice, M. Sigrist, A. Lauchli, Y. Yamashita, D. van der Marel, and I. Solovyev for helpful discussions, and Y. O. Kvashnin for his assistance with Wannier function analysis. This work is supported by the grant program of President of Russian Federation under Grant No. MK-1162.2009.2, by the scientific program ``Development of scientific potential of universities{''} under Grant No. N 2.1.1/779, by the scientific program of the Russian Federal Agency of Science and Innovation under Grant No. N 02.740.11.0217, President of Russian Federation fund for support for scientific schools under Grants No. NSH 1941.2008.2, No. RFFI 07-02-00041, and No. RFFI-09-02-00431a, grants of the Ural Division of the Russian Academy of Sciences N7 and N28. The calculations were performed on the computer cluster of ``University Center of Parallel Computing{''} of USTU-UPI.
Number-of-Cited-References 41
Usage-Count-Last-180-days 9
Usage-Count-Since-2013 43
Journal-ISO Phys. Rev. B
Doc-Delivery-Number 577UG