Abstract
We present a method for calculating the electronic structure of correlated materials based on a truly first-principles local-density approximation scheme. Recently we suggested how to calculate from first principles, using a method which we named constrained random-phase approximation. The input is simply the Kohn-Sham eigenfunctions and eigenvalues obtained within the LDA. In our proposed self-consistent scheme, we calculate the eigenfunctions and eigenvalues and use these to extract . The updated is then used in the next iteration to obtain a new set of eigenfunctions and eigenvalues and the iteration is continued until convergence is achieved. The most significant result is that our numerical approach is indeed stable: it is possible to find the effective exchange and correlation interaction matrix in a self-consistent way, resulting in a significant improvement over the LDA results, regarding both the bandgap in NiO and the -band exchange spin splitting in Gd but some discrepancies still remain.
- Received 30 September 2009
DOI:https://doi.org/10.1103/PhysRevB.81.245113
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