Результаты исследований: Вклад в журнал › Статья › Рецензирование
Результаты исследований: Вклад в журнал › Статья › Рецензирование
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TY - JOUR
T1 - Charge-Transfer Transitions and Optical Spectra of Vanadates
AU - Zenkov, A. V.
N1 - The author is grateful to A.S. Moskvin for discussions of the work. This work was supported by the Russian Foundation for Basic Research, project no 04-02-96068.
PY - 2005
Y1 - 2005
N2 - Specific features of the charge-transfer states and O2p → V3d transitions in the (VO6)9− octahedral complex are studied using the cluster approach. The reduced matrix elements of the electric-dipole transition operator are calculated for many-electron wave functions corresponding to the initial and final states of a charge-transfer transition. Using a parameterization of the results, the relative intensities of the allowed charge-transfer transitions are calculated disregarding the mixing of different configurations of the same symmetry. The Tanabe-Sugano theory is used with inclusion of this mixing to calculate the energies of many-electron charge-transfer transitions and their actual intensities. Modeling of the optical spectrum of LaVO3 reveals a complicated charge-transfer transition band consisting of 81 lines. The main maxima of the band are in the range 6.3–7.3 eV. There are also additional maxima in the regions of ≈3 and ≈8–9 eV. The bandwidth is ≈10 eV. The results of model calculations are in agreement with experiments and demonstrate the weakness of the widely used assumption that the spectrum of charge-transfer transitions has a simple structure.
AB - Specific features of the charge-transfer states and O2p → V3d transitions in the (VO6)9− octahedral complex are studied using the cluster approach. The reduced matrix elements of the electric-dipole transition operator are calculated for many-electron wave functions corresponding to the initial and final states of a charge-transfer transition. Using a parameterization of the results, the relative intensities of the allowed charge-transfer transitions are calculated disregarding the mixing of different configurations of the same symmetry. The Tanabe-Sugano theory is used with inclusion of this mixing to calculate the energies of many-electron charge-transfer transitions and their actual intensities. Modeling of the optical spectrum of LaVO3 reveals a complicated charge-transfer transition band consisting of 81 lines. The main maxima of the band are in the range 6.3–7.3 eV. There are also additional maxima in the regions of ≈3 and ≈8–9 eV. The bandwidth is ≈10 eV. The results of model calculations are in agreement with experiments and demonstrate the weakness of the widely used assumption that the spectrum of charge-transfer transitions has a simple structure.
UR - https://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=tsmetrics&SrcApp=tsm_test&DestApp=WOS_CPL&DestLinkType=FullRecord&KeyUT=000228013100010
UR - http://www.scopus.com/inward/record.url?partnerID=8YFLogxK&scp=17544381190
U2 - 10.1134/1.1884704
DO - 10.1134/1.1884704
M3 - Article
VL - 47
JO - Physics of the Solid State
JF - Physics of the Solid State
SN - 1063-7834
IS - 3
M1 - 451
ER -
ID: 41348430