Рубрики:
DENSITY-FUNCTIONAL CALCULATION
TIGHT-BINDING METHOD
COPPER OXIDES
ENERGY-BANDS
SUPERCONDUCTORS
HOLE
LA2-XSRXCUO4
PLANE
SR2CUO2CL2
INSULATORS
Кл.слова (ненормированные):
Band structure -- Carbon dioxide lasers -- Copper oxides -- Doping (additives) -- Parameter estimation -- Electron systems -- Generalized tight binding (GTB) -- Parameters extraction -- Singlet triplet model -- Technetium compounds
DENSITY-FUNCTIONAL CALCULATION
TIGHT-BINDING METHOD
COPPER OXIDES
ENERGY-BANDS
SUPERCONDUCTORS
HOLE
LA2-XSRXCUO4
PLANE
SR2CUO2CL2
INSULATORS
Кл.слова (ненормированные):
Band structure -- Carbon dioxide lasers -- Copper oxides -- Doping (additives) -- Parameter estimation -- Electron systems -- Generalized tight binding (GTB) -- Parameters extraction -- Singlet triplet model -- Technetium compounds
Аннотация: We consider the problem of determining the parameters for high-T-c superconducting copper oxides. Alternative approaches, the ab initio LDA and LDA + U calculations and the generalized tight-binding (GTB) method for strongly correlated electron systems, are used to calculate hopping and exchange parameters of the effective singlet-triplet model for the CuO2 layer. The resulting parameters are in remarkably good agreement with each other and with parameters extracted from experiment. This set of parameters is proposed for proper quantitative description of the physics of hole-doped high-T-c cuprates in the framework of effective models. (C) 2004 MAIK "Nauka / Interperiodica".
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Держатели документа:
Russian Acad Sci, Kirensky Inst Phys, Siberian Div, Krasnoyarsk 660036, Russia
Russian Acad Sci, Inst Met Phys, Ural Div, Ekaterinburg 620219, Russia
ИФ СО РАН
Kirensky Institute of Physics, Siberian Division, Russian Academy of Sciences, Krasnoyarsk, 660036, Russian Federation
Institute of Metal Physics, Ural Division, Russian Academy of Sciences, Ekaterinburg, 620219, Russian Federation
Доп.точки доступа:
Korshunov, M. M.; Коршунов, Максим Михайлович; Gavrichkov, V. A.; Гавричков, Владимир Александрович; Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич; Pchelkina, Z. V.; Nekrasov, I. A.; Korotin, M. A.; Anisimov, V. I.