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<p>A method of secondary quantization with a non-orthogonal basis for calculating the electronic structure of paramagnetic fragments in a crystal lattice is described. The method is applicable to fragments of arbitrary symmetry. The main stages of the calculation are illustrated using the example of a LaMnO<sub>3</sub> crystal. The splitting of the ground state of the Mn<sup>3+</sup> ion is calculated beyond approximation of the axial symmetry of individual Mn<sup>3+</sup>–O<sup>2−</sup> pairs. Multicenter integrals within the MnO6 cluster are calculated on the Hartree–Fock wave functions of free ions. An original method of accounting for electrostatic fields from remote lattice ions is used.</p>

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Secondary Quantization Method with a Non-orthogonal Basis for Calculating the Ground-State Splitting of Mn3+ in LaMnO3

  • 期刊论文

  • 发表日期：

    2025年8月13日

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  • O. A. Anikeenok

摘要

A method of secondary quantization with a non-orthogonal basis for calculating the electronic structure of paramagnetic fragments in a crystal lattice is described. The method is applicable to fragments of arbitrary symmetry. The main stages of the calculation are illustrated using the example of a LaMnO3 crystal. The splitting of the ground state of the Mn3+ ion is calculated beyond approximation of the axial symmetry of individual Mn3+–O2− pairs. Multicenter integrals within the MnO6 cluster are calculated on the Hartree–Fock wave functions of free ions. An original method of accounting for electrostatic fields from remote lattice ions is used.