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physics.comp-ph2017★ 29 cited
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…
physics.comp-ph2016★ 32 cited
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…