/ S. G. Ovchinnikov [et al.]> // J. Exp. Theor. Phys. - 2011. -
Vol. 112,
Is. 1. - P. 140-151,
DOI 10.1134/S1063776110061159. - Cited References: 36. - This study was supported financially by the Siberian and Ural Branches of the Russian Academy of Sciences (Integration Project no. 40), Department of Physics of the Russian Academy of Sciences (Program 2.3), Russian Foundation for Basic Research (Project nos. 09-02-00171-a and 10-02-00251), and Noncommercial "Dynasty" Foundation.
. - ISSN 1063-7761
РУБ Physics, Multidisciplinary
Аннотация: The electronic structure of LaCoO3 at finite temperatures is calculated using the LDA+GTB method taking into account strong electron correlations and possible spin crossover upon an increase in temperature. Gap states revealed in the energy spectrum of LaCoO3 reduce the dielectric gap width upon heating; this allowed us to describe the insulator-metal transition observed in this compound at T = 500-600 K. The temperature dependence of the magnetic susceptibility with a peak at T a parts per thousand 100 K is explained by the Curie contribution from thermally excited energy levels of the Co3+ ion. At high temperatures, the Pauli contribution from a band electron is added and the total magnetization of LaCoO3 is considered as the sum M (tot) = M (loc) + M (band). The second term describes the band contribution appearing as a result of the insulator-metal transition and facilitating the emergence of a high-temperature anomaly in the magnetic susceptibility of LaCoO3.
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Держатели документа: [Ovchinnikov, S. G.
Orlov, Yu S.] Russian Acad Sci, Siberian Branch, Kirenskii Inst Phys, Krasnoyarsk 660036, Russia
[Ovchinnikov, S. G.] Siberian Fed Univ, Krasnoyarsk 660041, Russia
[Ovchinnikov, S. G.] Siberian Aerosp Univ, Krasnoyarsk 660014, Russia
[Nekrasov, I. A.] Russian Acad Sci, Ural Div, Inst Electrophys, Ekaterinburg 620016, Russia
[Pchelkina, Z. V.] Russian Acad Sci, Ural Div, Inst Met Phys, Ekaterinburg 620990, Russia
ИФ СО РАН
Kirenskii Institute of Physics, Siberian Branch, Russian Academy of Sciences, Krasnoyarsk 660036, Russian Federation
Siberian Federal University, Krasnoyarsk 660041, Russian Federation
Siberian Aerospace University, Krasnoyarsk 660014, Russian Federation
Institute of Electrophysics, Ural Division, Russian Academy of Sciences, Yekaterinburg 620016, Russian Federation
Institute of Metal Physics, Ural Division, Russian Academy of Sciences, Yekaterinburg 620990, Russian Federation
Доп.точки доступа: Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич; Orlov, Y. S.; Nekrasov, I. A.; Pchelkina, Z. V.