activity
20042026
most citedConstruction and solution of a Wannier-functions based Hamiltonian in the pseudopotential plane-wave framework for strongly correlated materials

129 citations · 1.1k across the 27 of their papers we have counts for

collaborators
Showing 2009Show all

2 papers · 1 filter

cond-mat.str-el2009★ 71 cited

Computation of correlation-induced atomic displacements and structural transformations in paramagnetic KCuF3 and LaMnO3

I. Leonov, Dm. Korotin, N. Binggeli +2

We present a computational scheme for ab initio total-energy calculations of materials with strongly interacting electrons using a plane-wave basis set. It combines ab initio band…

cond-mat.str-el2009★ 58 cited

Metal-insulator transition in NiSSe

J. Kunes, L. Baldassarre, B. Schachner +7

The origin of the gap in NiS2 as well as the pressure- and doping-induced metal-insulator transition in the NiS2-xSex solid solutions are investigated both theoretically using the…