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arXiv · 0907.2700

Obtaining correct orbital ground states in $f$ electron systems using a nonspherical self-interaction corrected LDA+$U$ method

Fei Zhou·Vidvuds Ozolins
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Abstract

The electronic structure of lanthanide and actinide compounds is often characterized by orbital ordering of localized $f$-electrons. Density-functional theory (DFT) studies of such systems using the currently available LDA+$U$ method are plagued by significant orbital-dependent self-interaction, leading to erroneous orbital ground states. An alternative scheme that modifies the exchange, not Hartree, energy is proposed as a remedy. We show that our LDA+$U$ approach reproduces the expected degeneracy of $f^1$ and $f^2$ states in free ions and the correct ground states in solid PrO$_2$. We expect our method to be useful in studying compounds of $f$- and heavy-$d$ elements.

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Fei Zhou, Vidvuds Ozolins. 2009-07-15. Obtaining correct orbital ground states in $f$ electron systems using a nonspherical self-interaction corrected LDA+$U$ method. https://doi.org/10.1103/physrevb.80.125127

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