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Автор(ы) : Gavrichkov V. A., Ovchinnikov S. G., Nekrasov I. A., Pchelkina Z. V.
Заглавие : Electronic Structure of p-Type La1-xMx2+MnO3 Manganites in the Ferromagnetic and Paramagnetic Phases in the LDA plus GTB Approach
Разночтения заглавия :авие SCOPUS: Electronic structure of p-Type La 1-x M x 2+ MnO 3 manganites in the ferromagnetic and paramagnetic phases in the LDA + GTB approach
Место публикации : J. Exp. Theor. Phys.: MAIK NAUKA/INTERPERIODICA/SPRINGER, 2011. - Vol. 112, Is. 5. - P860-876. - ISSN 1063-7761, DOI 10.1134/S1063776111030101
Примечания : Cited References: 47. - This study was supported financially by integration project no. 40 of the Ural and Siberian Branches of the Russian Academy of Sciences, the program "Strong Electron Correlations" of the Russian Academy of Sciences, and the Russian Foundation for Basic Research (project no. 10-02-00251-a).
Предметные рубрики: DOUBLE-EXCHANGE
COLOSSAL MAGNETORESISTANCE
THIN-FILMS
PHYSICS
LA1-XSRXMNO3
RESISTIVITY
SEPARATION
TRANSPORT
MODEL
Ключевые слова (''Своб.индексиров.''): complex structure--cubic materials--ferromagnetic phase--half metals--jahn teller effect--metal properties--metal types--orbitals--p-type--paramagnetic phase--paramagnetic phasis--quasi particles--spectral intensity--spin projections--strong electron correlations--barium--density functional theory--electron correlations--electron density measurement--electronic properties--electronic structure--fermi level--ferromagnetic materials--ferromagnetism--manganese oxide--manganites--paramagnetic materials--paramagnetism--valence bands--lanthanum
Аннотация: The band structure, spectral intensity, and position of the Fermi level in doped p-type La1-xMx2+ MnO3 manganites (M = Sr, Ca, Ba) is analyzed using the LDA + GBT method for calculating the electronic structure of systems with strong electron correlations, taking into account antiferro-orbital ordering and using the Kugel-Khomskii ideas and real spin S = 2. The results of the ferromagnetic phase reproduce the state of a spin half-metal with 100% spin polarization at T = 0, when the spectrum is of the metal type for a quasiparticle with one spin projection and of the dielectric type for the other. It is found that the valence band becomes approximately three times narrower upon a transition to the paramagnetic phase. For the paramagnetic phase, metal properties are observed because the Fermi level is located in the valence band for any nonzero x. The dielectrization effect at the Curie temperature is possible and must be accompanied by filling of d(x) orbitals upon doping. The effect itself is associated with strong electron correlations, and a complex structure of the top of the valence band is due to the Jahn-Teller effect in cubic materials. DOI: 10.1134/S1063776111030101
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