Electronic Structure of p-Type La1-xMx2+MnO3 Manganites in the Ferromagnetic and Paramagnetic Phases in the LDA plus GTB Approach | Научно-инновационный портал СФУ

Electronic Structure of p-Type La1-xMx2+MnO3 Manganites in the Ferromagnetic and Paramagnetic Phases in the LDA plus GTB Approach

Тип публикации: статья из журнала

Год издания: 2011

Идентификатор DOI: 10.1134/S1063776111030101

Ключевые слова: 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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Издание

Журнал: JOURNAL OF EXPERIMENTAL AND THEORETICAL PHYSICS

Выпуск журнала: Vol. 112, Is. 5

Номера страниц: 860-876

ISSN журнала: 10637761

Место издания: NEW YORK

Издатель: MAIK NAUKA/INTERPERIODICA/SPRINGER

Авторы

  • Gavrichkov V.A. (Siberian Federal University)
  • Ovchinnikov S.G. (Siberian Federal University)
  • Nekrasov I.A. (Ural Branch,Institute of Electrophysics,Russian Academy of Sciences)
  • Pchelkina Z.V. (Ural Branch,Institute of Metal Physics,Russian Academy of Sciences)

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