32 citations · 118 across the 7 of their papers we have counts for
3 papers · 1 filter
Electronic structure, magnetism and exchange integrals in transition metal oxides: role of the spin polarization of the functional in DFT+ calculations
Samara Keshavarz, Johan Schött, Andrew J. Millis +1
Density functional theory augmented with Hubbard- corrections (DFT+) is currently one of the widely used methods for first-principles electronic structure modeling of insulat…
Exchange interactions of CaMnO3 in the bulk and at the surface
Samara Keshavarz, Yaroslav Kvashnin, Debora Rodrigues +7
In this work, we present electronic and magnetic properties of CaMnO3 (CMO) as obtained from ab initio calculations. We identify the preferable magnetic order by means of density f…
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…