Correlation effects in total energy of transition metals and related properties

Details Correlation effects in total energy of transition metals and related properties Correlation effects in total energy of transition metals and related properties

2008-09-29

arxiv.org/abs/0809.4921v1

Phys. Rev. B 79, 115111 (2009)

Physics

Condensed Matter

Strongly Correlated Electrons

14 pages, 5 figures

Scientific paper

10.1103/PhysRevB.79.115111

We present an accurate implementation of total energy calculations into the local density approximation plus dynamical mean-field theory (LDA+DMFT) method. The electronic structure problem is solved through the full potential linear Muffin-Tin Orbital (FP-LMTO) and Korringa-Kohn-Rostoker (FP-KKR) methods with a perturbative solver for the effective impurity suitable for moderately correlated systems. We have tested the method in detail for the case of Ni and investigated the sensitivity of the results to the computational scheme and to the complete self-consistency. It is demonstrated that the LDA+DMFT method can resolve a long-standing controversy between the LDA/GGA density functional approach and experiment for equilibrium lattice constant and bulk modulus of Mn.

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