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

TL;DR

This paper evaluates the effectiveness of the LDA+U method with a linear response approach in accurately predicting the electronic properties of Fe(OH)2, demonstrating improved agreement with experimental data.

Contribution

It introduces a linear response approach to calculate the effective interaction parameter in LDA+U for Fe(OH)2, enhancing the method's accuracy.

Findings

LSDA results do not match experimental data.

LSDA+U opens a gap at the Fermi level.

LSDA+U predicts an insulating ground state.

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.