64 citations · 140 across the 3 of their papers we have counts for
3 papers
Ab initio study of the CE magnetic phase in half-doped manganites: Purely magnetic versus double exchange description
Roland Bastardis, Coen de Graaf, Nathalie Guihery
The leading electronic interactions governing the local physics of the CE phase of half-doped manganites are extracted from correlated ab initio calculations performed on an embedd…
Microscopic origin of isotropic non-Heisenberg behavior in highly correlated systems
Roland Bastardis, Nathalie Guihery, Coen de Graaf
We have reanalyzed the microscopic origin of the isotropic deviations that are observed from the energy spacings predicted by the HDVV Hamiltonian. Usually, a biquadratic spin oper…
The magnetic structure of Li2CuO2: from ab initio calculations to macroscopic simulations
Coen de Graaf, Iberio de P. R. Moreira, Francesc Illas +2
The magnetic structure of the edge sharing cuprate compound Li2CuO2 has been investigated by means of ab initio electronic structure calculations. The first and second neighbor in-…