Implementation of the LDA+U method using the full potential linearized augmented plane wave basis

TL;DR

This paper introduces an efficient way to implement the LDA+U method within the full potential linearized augmented plane wave framework, enabling accurate electronic and magnetic property calculations.

Contribution

It presents a new, straightforward procedure for combining LDA+U with the full potential LAPW method, including derivation and a self-consistent calculation approach.

Findings

Accurate electronic structure and magnetic properties for NiO and Gd.

Good agreement with previous full potential LMTO calculations.

LDA+U reduces total d charge on Ni by 0.1 in NiO.

Abstract

We provide a straightforward and efficient procedure to combine LDA+U total energy functional with the full potential linearized augmented plane wave method. A detailed derivation of the LDA+U Kohn-Sham type equations is presented for the augmented plane wave basis set, and a simple ``second-variation'' based procedure for self-consistent LDA+U calculations is given. The method is applied to calculate electronic structure and magnetic properties of NiO and Gd. The magnetic moments and band eigenvalues obtained are in very good quantitative agreement with previous full potential LMTO calculations. We point out that LDA+U reduces the total d charge on Ni by 0.1 in NiO.