Please use this identifier to cite or link to this item: http://hdl.handle.net/10995/102254
Title: Band filling dependence of the Curie temperature in CrO2
Authors: Solovyev, I. V.
Kashin, I. V.
Mazurenko, V. V.
Issue Date: 2016
Publisher: Institute of Physics Publishing
Citation: Solovyev I. V. Band filling dependence of the Curie temperature in CrO2 / I. V. Solovyev, I. V. Kashin, V. V. Mazurenko. — DOI 10.1088/0953-8984/28/21/216001 // Journal of Physics Condensed Matter. — 2016. — Vol. 28. — Iss. 21. — 216001.
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. © 2016 IOP Publishing Ltd.
Keywords: CRO2
CURIE TEMPERATURE
DMFT
EFFECTIVE LOW-ENERGY MODEL
ELECTRONIC STRUCTURE
HALF-METALLIC MATERIALS
MAGNETISM
CALCULATIONS
CHROMIUM COMPOUNDS
CURIE TEMPERATURE
ELECTRONIC STRUCTURE
EXCHANGE INTERACTIONS
FERROMAGNETIC MATERIALS
FERROMAGNETISM
FILLING
MAGNETISM
MEAN FIELD THEORY
OXIDE MINERALS
SEMICONDUCTOR DOPING
TITANIUM DIOXIDE
VANADIUM DIOXIDE
CRO2
DMFT
DYNAMICAL MEAN-FIELD THEORY
FIRST PRINCIPLES ELECTRONIC STRUCTURE
HALF-METALLIC MATERIALS
INTERATOMIC EXCHANGE INTERACTIONS
LOW-ENERGY
RUTILE STRUCTURE
CRYSTAL STRUCTURE
URI: http://hdl.handle.net/10995/102254
Access: info:eu-repo/semantics/openAccess
SCOPUS ID: 84970028085
PURE ID: 869273
0984643d-2737-45e3-afdb-03d89cb204a4
ISSN: 9538984
DOI: 10.1088/0953-8984/28/21/216001
Appears in Collections:Научные публикации, проиндексированные в SCOPUS и WoS CC

Files in This Item:
File Description SizeFormat 
2-s2.0-84970028085.pdf676,08 kBAdobe PDFView/Open


Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.