Interacting Electrons in Two-Dimensional Electride Ca<sub>2</sub>N
Dmitry Y. Novoselov, Dmitry M. Korotin, А. О. Шориков, В. И. Анисимов, Artem R. Oganov
Abstract
We investigated the role of correlation effects in the formation of the spectral and magnetic properties of two-dimensional electride Ca2N. Using the combination of Density Functional Theory with Dynamical Mean-Field Theory (DFT+DMFT), we found that Coulomb interactions between the electrons of the electride states cause a strong renormalization and shift of the energy bands near the Fermi level. Besides, the electronic correlations lead to a competition between the Stoner-type ferromagnetic instability and the antiferromagnetic interactions of the localized moments. The observed patterns should be inherent to other isostructural electrides.
Topics & Concepts
Condensed matter physicsAntiferromagnetismIsostructuralFerromagnetismDensity functional theoryCoulombElectronInstabilityFermi levelMagnetic momentPhysicsMaterials scienceChemistryQuantum mechanicsCrystallographyCrystal structureAmmonia Synthesis and Nitrogen ReductionInorganic Chemistry and MaterialsMuon and positron interactions and applications