Electronic structure and magnetic properties of doped Al1-x Ti (x) N (x=0.03, 0.25) compositions based on cubic aluminum nitride from ab initio simulation data / Bannikov V. V.,Beketov A. R.,Baranov M. V.,Elagin A. A.,Kudyakova V. S.,Shishkin R. A. // PHYSICS OF THE SOLID STATE. - 2016. - V. 58, l. 5. - P. 924-932.

ISSN/EISSN:

1063-7834 / 1090-6460

Type:

Article

Abstract:

The phase stability, electronic structure, and magnetic properties of Al1-x Ti (x) N compositions based on the metastable aluminum nitride modification with the rock-salt structure at low (x = 0.03) and high (x = 0.25) concentrations of titanium in the system have been investigated using the results of ab initio band calculations. It has been shown that, at low values of x, the partial substitution is characterized by a positive enthalpy, which, however, changes sign with an increase in the titanium concentration. According to the results of the band structure calculations, the doped compositions have electronic conductivity. For x = 0.03, titanium impurity atoms have local magnetic moments (similar to 0.6 mu(B)), and the electronic spectrum is characterized by a 100\% spin polarization of near-Fermi states. Some of the specific features of the chemical bonding in Al1-x Ti (x) N cubic phases have been considered.

Author keywords:

OPTICAL-PROPERTIES; ELASTIC PROPERTIES; HIGH-PRESSURE; MBE GROWTH; ALN; 1ST-PRINCIPLES; GAN; NANOCRYSTALS; WURTZITE; SOLVENT

DOI:

10.1134/S106378341605005X

Web of Science ID:

ISI:000376450000005

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
EISSN	1090-6460
Keywords-Plus	OPTICAL-PROPERTIES; ELASTIC PROPERTIES; HIGH-PRESSURE; MBE GROWTH; ALN; 1ST-PRINCIPLES; GAN; NANOCRYSTALS; WURTZITE; SOLVENT
Research-Areas	Physics
Web-of-Science-Categories	Physics, Condensed Matter
Author-Email	bannikov@ihim.uran.ru
ResearcherID-Numbers	Beketov, Askold/J-2509-2017 Kudyakova, Valeriya/K-6051-2017 Shishkin, Roman/N-1010-2013
ORCID-Numbers	Kudyakova, Valeriya/0000-0002-0517-6748 Shishkin, Roman/0000-0003-3232-7633
Funding-Acknowledgement	Ministry of Education and Science of the Russian Federation {[}14.575.21.0006]
Funding-Text	This study was supported by the Ministry of Education and Science of the Russian Federation within the framework of the Russian Federal Target Program ``Investigations and Elaborations in Priority Fields of the Development of the Scientific and Technological Complex of Russia for 2014-2020{''} in the direction ``Industry of Nanosystems{''} (state contract no. 14.575.21.0006, unique project identifier RFMEFI57514X0006).
Number-of-Cited-References	45
Usage-Count-Last-180-days	4
Usage-Count-Since-2013	14
Journal-ISO	Phys. Solid State
Doc-Delivery-Number	DM6GW