Band filling dependence of the Curie temperature in CrO2 / Solovyev I. V.,Kashin I. V.,Mazurenko V. V. // JOURNAL OF PHYSICS-CONDENSED MATTER. - 2016. - V. 28, l. 21.

ISSN/EISSN:

0953-8984 / 1361-648X

Type:

Article

Abstract:

Rutile CrO2 is an important half-metallic ferromagnetic material, which is also widely used in magnetic recording. In an attempt to find the conditions, which lead to the increase of the Curie temperature (T-C), we study theoretically the band-filling dependence of interatomic exchange interactions in the rutile compounds. For these purposes, we use the effective low-energy model for the magnetic t(2g) bands, derived from the first-principles electronic structure calculations in the Wannier basis, which is solved by means of dynamical mean-field theory. After the solution, we calculate the interatomic exchange interactions, by using the theory of infinitesimal spin rotations, and evaluate T-C. We argue that, as far as the Curie temperature is concerned, the band filling realized in CrO2 is far from being the optimal one and much higher T-C can be obtained by decreasing the number of t(2g) electrons (n) via the hole doping. We find that the optimal n is close to 1, which should correspond to the case of VO2, provided that it is crystallized in the rutile structure. This finding was confirmed by using the experimental rutile structure for both CrO2 and VO2 and reflects the general tendency towards ferromagnetism for the narrow-band compounds at the beginning of the band filling. In particular, our results suggest that the strong ferromagnetism can be achieved in the thin films of VO2, whose crystal structure is controlled by the substrate.

Author keywords:

electronic structure; magnetism; CrO2; half-metallic materials; Curie temperature; effective low-energy model; DMFT INSULATOR TRANSITION; FERROMAGNET; TRANSPORT; SYSTEMS; METALS; VO2

DOI:

10.1088/0953-8984/28/21/216001

Web of Science ID:

ISI:000376409400008

Соавторы в МНС:

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Другие поля

Поле	Значение
Month	JUN 2
Publisher	IOP PUBLISHING LTD
Address	TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND
Language	English
Article-Number	216001
EISSN	1361-648X
Keywords-Plus	INSULATOR TRANSITION; FERROMAGNET; TRANSPORT; SYSTEMS; METALS; VO2
Research-Areas	Physics
Web-of-Science-Categories	Physics, Condensed Matter
Author-Email	solovyev.igor@nims.go.jp
ResearcherID-Numbers	Solovyev, Igor/B-1320-2010 Mazurenko, Vladimir/P-9241-2017
ORCID-Numbers	Solovyev, Igor/0000-0002-2010-9877
Funding-Acknowledgement	Russian Science Foundation {[}14-12-00306]
Funding-Text	This work is partly supported by the grant of Russian Science Foundation (project No. 14-12-00306). The calculations were partly carried out on the high-performance supercomputer of the Ural Federal University.
Number-of-Cited-References	36
Usage-Count-Last-180-days	3
Usage-Count-Since-2013	20
Journal-ISO	J. Phys.-Condes. Matter
Doc-Delivery-Number	DM5SD