Результаты исследований: Вклад в журнал › Статья › Рецензирование
Результаты исследований: Вклад в журнал › Статья › Рецензирование
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TY - JOUR
T1 - Structure and the electronic and magnetic properties of LaTiO3
AU - Mozhegorov, A. A.
AU - Nikiforov, A. E.
AU - Larin, A. v.
AU - Efremov, A. V.
AU - Gonchar’, L. É.
AU - Agzamova, P. A.
N1 - This study was supported in part by the Russian Foundation for Basic Research (RFFI–Ural project no. 04-02-96078) and the Dynasty Foundation.
PY - 2008/9/1
Y1 - 2008/9/1
N2 - A model is proposed for the LaTiO3 compound, which allows for the strong coupling of the lattice, orbital, and magnetic subsystems of this crystal. The interaction of the lattice with the electronic structure of the LaTiO3 compound is described by the vibronic Hamiltonian with the constants calculated using the ab initio Hartree-Fock-Roothaan method with the inclusion of the electron correlations. It is demonstrated that a considerable contribution to the formation of the orbital structure of the LaTiO3 compound is made by the next-nearest neighbors of the Ti3+ ion. The orbital-dependent superexchange interactions in LaTiO3 are described within the Hubbard model and agree well with experiment.
AB - A model is proposed for the LaTiO3 compound, which allows for the strong coupling of the lattice, orbital, and magnetic subsystems of this crystal. The interaction of the lattice with the electronic structure of the LaTiO3 compound is described by the vibronic Hamiltonian with the constants calculated using the ab initio Hartree-Fock-Roothaan method with the inclusion of the electron correlations. It is demonstrated that a considerable contribution to the formation of the orbital structure of the LaTiO3 compound is made by the next-nearest neighbors of the Ti3+ ion. The orbital-dependent superexchange interactions in LaTiO3 are described within the Hubbard model and agree well with experiment.
UR - https://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=tsmetrics&SrcApp=tsm_test&DestApp=WOS_CPL&DestLinkType=FullRecord&KeyUT=000259131900040
UR - http://www.scopus.com/inward/record.url?partnerID=8YFLogxK&scp=51549114225
U2 - 10.1134/S1063783408090400
DO - 10.1134/S1063783408090400
M3 - Article
VL - 50
SP - 1795
EP - 1798
JO - Physics of the Solid State
JF - Physics of the Solid State
SN - 1063-7834
IS - 9
ER -
ID: 38706067