Construction of a Multielectron Basis for Mott Insulators with Strong Electron Correlations, Spin-Orbit Interaction, and Covalence


Тип публикации: статья из журнала

Год издания: 2009

Идентификатор DOI: 10.1134/S1063776109080196

Аннотация: We propose that the apparatus of quantum mechanics of a free atom (in particular, the theory of nj symbols and Rakah-Wigner genealogic coefficients generalized to the case of point groups and widely used in crystal field theory) be used for constructing multielectron bases with allowance for covalence and spin-orbit interaction. ThПоказать полностьюis allows us to take into account the electron-electron interaction for 3d ions the most comprehensively. The basis constructed in this way can be used in the generalized strong coupling method for the multiband p-d model in describing the structure of the quasiparticle energy spectrum and physical properties of systems with strong electron correlations. The procedure of construction and computation is demonstrated for the (5)T(2g) term in the d(6) configuration of the transition metal atom in an octahedral field. The mechanism for the emergence of magnetic anisotropy in S ions (Fe(3+) and Mn(2+)) due to covalent mixing of d(6) (L) under bar configurations with a nonzero orbital angular momentum ((L) under bar is a hole in ligands) is demonstrated

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Выпуск журнала: Vol. 109, Is. 2

Номера страниц: 322-338

ISSN журнала: 10637761

Место издания: NEW YORK



  • Orlov Yu S. (Russian Acad Sci, Siberian Branch, LV Kirensky Phys Inst, Krasnoyarsk 660036, Russia)
  • Ovchinnikov S.G. (Russian Acad Sci, Siberian Branch, LV Kirensky Phys Inst, Krasnoyarsk 660036, Russia; Siberian Fed Univ, Krasnoyarsk 660041, Russia)

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