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arXiv · 0812.4116

The calculation of the effective interaction parameter in LDA+U method by linear response approach for Fe(OH)2

Mansoureh Pashangpour·Khadijeh Imani·Amir Abbas Sabouri-Dodaran·Nasser Nafari
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Abstract

In this paper we have investigated the electronic properties of Fe(OH)2 hydroxide by using the LSDA+U as well as the generalized gradient approximation. Our calculations for the iron-hydroxide show that the LSDA results are greatly at variance with experimental findings. On the other hand we have shown that LSDA+U is capable of opening a gap at the Fermi level resulting in insulating ground state in agreement with experimental observations.

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Mansoureh Pashangpour, Khadijeh Imani, Amir Abbas Sabouri-Dodaran, Nasser Nafari. 2008-12-22. The calculation of the effective interaction parameter in LDA+U method by linear response approach for Fe(OH)2. https://doi.org/10.1103/physrevb.80.155111

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