Simulation of the Electronic Structure of Simple Oxides BeO and SiO2 and Complex Oxides Be2SiO4 and Be2SixGe1-xO4 with the Phenacite Structure / Mazurenko V. V.,Rudenko A. N.,Kvashnin Ya. O.,Mazurenko V. G.,Novoselov Yu. N.,Pustovarov V. A.,Kukharenko A. I.,Cholakh S. O. // JOURNAL OF EXPERIMENTAL AND THEORETICAL PHYSICS. - 2011. - V. 112, l. 5. - P. 877-883.

ISSN/EISSN:

1063-7761 / нет данных

Type:

Article

Abstract:

The ab initio numerical calculations of the electronic structure of simple oxides BeO and SiO2 and complex oxides Be2SiO4 and Be2SixGe1-xO4 with the phenacite structure have been performed using the electron density functional theory. The calculations indicate that the main feature of the systems under investigation is the presence of oxygen states in both the valence and conduction bands. The splitting of the bottom of the conduction band has been revealed in the electronic structure of the Be2SixGe1-xO4 system. The splitting width is about 1.5 eV. The main contribution to the formation of a narrow subband of the conduction band comes from the 2s and 2p states of oxygen and the 4d state of germanium. Microscopic models of the spatial localization of the electron density on lower energy states of the conduction band of oxide crystals have been developed using the Wannier function technique. The reflection spectra of BeO, SiO2, and Be2SiO4 have been analyzed. The reported calculations of the electronic structure imply the exciton nature of the 9.7-eV reflection peak in the Be2SiO4 crystal. DOI: 10.1134/S1063776111040194

Author keywords:

AUGMENTED-WAVE METHOD; ALPHA-ALUMINA; BAND-STRUCTURE; 0001 FACE; EXCITATIONS; DIFFRACTION; CRYSTALS

DOI:

10.1134/S1063776111040194

Web of Science ID:

ISI:000292749500016

Соавторы в МНС:

Другие поля

Поле	Значение
Month	MAY
Publisher	MAIK NAUKA/INTERPERIODICA/SPRINGER
Address	233 SPRING ST, NEW YORK, NY 10013-1578 USA
Language	English
Keywords-Plus	AUGMENTED-WAVE METHOD; ALPHA-ALUMINA; BAND-STRUCTURE; 0001 FACE; EXCITATIONS; DIFFRACTION; CRYSTALS
Research-Areas	Physics
Web-of-Science-Categories	Physics, Multidisciplinary
Author-Email	mvv@dpt.ustu.ru kukarenko@mail.ustu.ru
ResearcherID-Numbers	Cholakh, Seif/M-8221-2016 Kukharenko, Andrey/M-8256-2016 Rudenko, Alexander/E-2737-2017 Mazurenko, Vladimir/P-9241-2017 Mazurenko, Vladimir/E-7694-2011
ORCID-Numbers	Cholakh, Seif/0000-0002-9313-6614 Kukharenko, Andrey/0000-0003-3774-6909
Funding-Acknowledgement	Ministry of Education and Science of the Russian Federation {[}2.1.1/779]; Federal Agency of Science and Innovation {[}02.740.11.0217]; Council of the President of the Russian Federation {[}MK-1162.2009.2]
Funding-Text	This work was supported by the Ministry of Education and Science of the Russian Federation (project no. 2.1.1/779), by the Federal Agency of Science and Innovation (project no. 02.740.11.0217), and by the Council of the President of the Russian Federation for Support of Young Scientists and Leading Scientific Schools (project no. MK-1162.2009.2).
Number-of-Cited-References	28
Usage-Count-Since-2013	11
Journal-ISO	J. Exp. Theor. Phys.
Doc-Delivery-Number	792MK