ELECTRONIC STRUCTURE AND MAGNETIC PROPERTIES OF HEXAGONAL AND CUBIC FORMS OF ALUMINUM NITRIDE DOPED WITH sp IMPURITIES (B, C, O) / Bannikov V. V.,Kudyakova V. S.,Elagin A. A.,Baranov M. V.,Beketov A. R. // JOURNAL OF STRUCTURAL CHEMISTRY. - 2016. - V. 57, l. 8. - P. 1539-1544.

ISSN/EISSN:

0022-4766 / 1573-8779

Type:

Article

Abstract:

A comparative study of the band structure and magnetic properties of the hexagonal and cubic modifications of aluminum nitride doped with boron, carbon, and oxygen in the nitrogen sublattice has been performed using the ab initio FLAPW-GGA method. Preliminary conclusions on the comparative chemical activity of these phases are drawn from estimates for the energies of substitution of nitrogen atoms by dopants. It has been shown that the doping with boron and nitrogen leads to transition of hexagonal AlN into a magnetic state with high spin polarization of near-Fermi electrons, but for cubic AlN, this effect is absent.

Author keywords:

aluminum nitride; density of states; chemical bond; ab initio simulation 1ST PRINCIPLES; ALN; AIN

DOI:

10.1134/S0022476616080072

Web of Science ID:

ISI:000392617500007

Соавторы в МНС:

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Другие поля

Поле	Значение
Month	DEC
Publisher	MAIK NAUKA/INTERPERIODICA/SPRINGER
Address	233 SPRING ST, NEW YORK, NY 10013-1578 USA
Language	English
EISSN	1573-8779
Keywords-Plus	1ST PRINCIPLES; ALN; AIN
Research-Areas	Chemistry
Web-of-Science-Categories	Chemistry, Inorganic \& Nuclear; Chemistry, Physical
Author-Email	bannikov@ihim.uran.ru
ResearcherID-Numbers	Kudyakova, Valeriya/K-6051-2017 Beketov, Askold/J-2509-2017
ORCID-Numbers	Kudyakova, Valeriya/0000-0002-0517-6748
Funding-Acknowledgement	Federal Program ``Research and development in priority areas of the scientific and technological complex of Russia{''} in the direction ``Industry of Nanosystems,{''} {[}14.575.21.0006, RFMEFI57514X0006]
Funding-Text	The work was supported by the Federal Program ``Research and development in priority areas of the scientific and technological complex of Russia for 2014-2020{''} in the direction ``Industry of Nanosystems,{''} agreement No. 14.575.21.0006, project ID RFMEFI57514X0006.
Number-of-Cited-References	28
Usage-Count-Last-180-days	2
Usage-Count-Since-2013	3
Journal-ISO	J. Struct. Chem.
Doc-Delivery-Number	EI6PI