Electronic structure of Cr impurity in Al2O3 from first-principle calculation / Mazurenko VV,Varaksin AN,Mazurenko VG,Kortov VS,Anisimov VI // PHYSICA B-CONDENSED MATTER. - 2004. - V. 344, l. 1-4. - P. 385-390.

ISSN/EISSN:

0921-4526 / нет данных

Type:

Article

Abstract:

We have carried out the first-principle calculation of the electronic structure of ruby (Cr impurity in Al2O3). Our results showed that the crystal lattice distortion lifted degeneracy of 3d levels of Cr ions. When the Coulomb interaction between 3d-electrons of Cr ions was taken into account via the LDA + U calculation scheme, the energy gap increased. The obtained value of the first excitation from the valence band to the first empty impurity state agreed well with the optical spectroscopic data. (C) 2003 Elsevier B.V. All rights reserved.

Author keywords:

ab initio calculations; numerical methods ALPHA-ALUMINA; HIGH-PRESSURE; 0001 FACE; RUBY; ALPHA-AL2O3; DENSITY; DIFFRACTION; ABSORPTION; MGO

DOI:

10.1016/j.physb.2003.10.016

Web of Science ID:

ISI:000189038200052

Соавторы в МНС:

Другие поля

Поле	Значение
Month	FEB 15
Publisher	ELSEVIER SCIENCE BV
Address	PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS
Language	English
Keywords-Plus	ALPHA-ALUMINA; HIGH-PRESSURE; 0001 FACE; RUBY; ALPHA-AL2O3; DENSITY; DIFFRACTION; ABSORPTION; MGO
Research-Areas	Physics
Web-of-Science-Categories	Physics, Condensed Matter
Author-Email	mazurenko@optics.imp.uran.ru
ResearcherID-Numbers	Mazurenko, Vladimir/E-7694-2011 Mazurenko, Vladimir/P-9241-2017 Anisimov, Vladimir/K-1235-2013
ORCID-Numbers	Anisimov, Vladimir/0000-0002-1087-1956
Number-of-Cited-References	29
Usage-Count-Last-180-days	1
Usage-Count-Since-2013	21
Journal-ISO	Physica B
Doc-Delivery-Number	775KA