116 citations · 1.2k across the 32 of their papers we have counts for
7 papers · 1 filter
Standard model of the rare-earths, analyzed from the Hubbard I approximation
I. L. M. Locht, Y. O. Kvashnin, D. C. M. Rodrigues +10
In this work we examine critically the electronic structure of the rare-earth elements by use of the so-called Hubbard I approximation. From the theoretical side all measured featu…
Electronic and Magnetic Properties of single Fe atoms on a CuN Surface; Effects of Electron Correlations
S. K. Panda, I. Di Marco, O. Grånäs +2
The electronic structure and magnetic properties of a single Fe adatom on a CuN surface have been studied using density functional theory in the local spin density approximation (L…
Analytic continuation by averaging Padé approximants
J. Schött, I. L. M. Locht, E. Lundin +3
The ill-posed analytic continuation problem for Green's functions and self-energies is investigated by revisiting the Padé approximants technique. We propose to remedy the well-kno…
Microscopic origin of Heisenberg and non-Heisenberg exchange interactions in ferromagnetic bcc Fe
Y. O. Kvashnin, R. Cardias, A. Szilva +6
By means of first principles calculations we investigate the nature of exchange coupling in ferromagnetic bcc Fe on a microscopic level. Analyzing the basic electronic structure re…
Electronic topological transition and non-collinear magnetism in compressed hcp Co
Y. O. Kvashnin, W. Sun, I. Di Marco +1
Recent experiments showed that Co undergoes a phase transition from ferromagnetic hcp phase to non-magnetic fcc one around 100 GPa. Since the transition is of first order, a certai…
Correlated electron behavior of metalorganic molecules: insights from density functional theory combined with many-body effects using exact diagonalization
Sumanta Bhandary, Malte Schüler, Patrik Thunström +5
A proper theoretical description of electronic structure of the 3d orbitals in the metal centers of functional metalorganics is a challenging problem. In this letter, we apply dens…
Layer-resolved magnetic exchange interactions of surfaces of late 3d elements: effects of electronic correlations
S. Keshavarz, Y. O. Kvashnin, I. Di Marco +4
We present the results of an ab initio study of magnetic properties of Fe, Co and Ni surfaces. In particular, we discuss their electronic structure and magnetic exchange interactio…