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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://elar.urfu.ru/handle/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 |
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