Correlation effects in the total energy, the bulk modulus, and the lattice constant of a transition metal: Combined local-density approximation and dynamical mean-field theory applied to Ni and Mn

Abstract

We present an accurate implementation of total-energy calculations into the local-density approximation plus dynamical mean-field theory $(\text{LDA}+\text{DMFT})$ method. The electronic structure problem is solved through the full-potential linear muffin-tin orbital and Korringa-Kohn-Rostoker 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 $\text{LDA}+\text{DMFT}$ method can resolve a long-standing controversy between the LDA/generalized gradient approximation density-functional approach and experiment for equilibrium lattice constant and bulk modulus of Mn.