title: Beyond standard local density approximation in the study of magnetoelectric effects in Fe/BaTiO3 and Co/BaTiO3 interfaces.
abstract: First-principles density functional theory (DFT) simulations for Fe/BaTiO(3) and Co/BaTiO(3) junctions have been performed with different treatments of the exchange-correlation potential, ranging from standard semilocal density approximations to a Hubbard-like approach and to hybrid functionals. With the aim of elucidating the role of correlations in the microscopic interplay between ferroelectricity and magnetism in the interfacial region, we find that, compared to standard DFT approximations, Hubbard-like approaches and hybrid functionals do not qualitatively modify the physical origin behind magnetoelectric effects driven by interfacial orbital hybridization. Rather, more accurate treatments of correlations for both Fe/BaTiO(3) and Co/BaTiO(3) interfaces predict a stronger change of the interface magnetization upon switching the direction of polarization in the ferroelectric layer.
authors.affiliation: Department of Physical and Chemical Sciences, University of L'Aquila, L'Aquila, Italy. domenico.disante@aquila.infn.it
authors.forename: Domenico
authors.initials: D
authors.lastname: Di Sante
authors.forename: Kunihiko
authors.initials: K
authors.lastname: Yamauchi
authors.forename: Silvia
authors.initials: S
authors.lastname: Picozzi
mesh_terms: D017609:Barium Compounds / Q000737:chemistry*; D003035:Cobalt / Q000737:chemistry*; D004574:Electromagnetic Fields; D005296:Ferrous Compounds / Q000737:chemistry*; D008956:Models, Chemical; D011789:Quantum Theory; D014025:Titanium / Q000737:chemistry*
chemical_list: D017609:Barium Compounds; D005296:Ferrous Compounds; C024547:barium titanate(IV); D003035:Cobalt; D014025:Titanium