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Crystal-field splitting for low symmetry systems in ab initio calculations

S. V. Streltsov·A. S. Mylnikova·A. O. Shorikov·Z. V. Pchelkina·D. I. Khomskii·V. I. Anisimov
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Abstract

In the framework of the LDA+U approximation we propose the direct way of calculation of crystal-field excitation energy and apply it to La and Y titanates. The method developed can be useful for comparison with the results of spectroscopic measurements because it takes into account fast relaxations of electronic system. For titanates these relaxation processes reduce the value of crystal-field splitting by $\sim30%$ as compared with the difference of LDA one electron energies. However, the crystal-field excitation energy in these systems is still large enough to make an orbital liquid formation rather unlikely and experimentally observed isotropic magnetism remains unexplained.

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S. V. Streltsov, A. S. Mylnikova, A. O. Shorikov, Z. V. Pchelkina, D. I. Khomskii, V. I. Anisimov. 2005-04-12. Crystal-field splitting for low symmetry systems in ab initio calculations. https://doi.org/10.1103/physrevb.71.245114

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