RT Journal Article
T1 Ferromagnetic and insulating behavior of LaCoO3 films grown on a (001) SrTiO3 substrate: A simple ionic picture explained ab initio
A1 Otero Fumega, Adolfo
A1 Pardo Castro, Víctor
K1 Crystal defects
K1 Crystal structure
K1 Electronic structure
K1 Ferromagnetism
K1 Magnetic insulators
K1 Oxides
K1 Crystal-field theory
K1 Density functional theory
K1 Condensed Matter & Materials Physics
AB This paper shows that the oxygen vacancies observed experimentally in thin films of LaCoO3 subject to tensile strain are thermodynamically stable according to ab initio calculations. By using DFT calculations, we show that oxygen vacancies on the order of 6% forming chains perpendicular to the (001) direction are more stable than the stoichiometric solution. These lead to magnetic Co2+ ions surrounding the vacancies that couple ferromagnetically. The remaining Co3+ cations in an octahedral environment are nonmagnetic. The gap leading to a ferromagnetic insulating phase occurs naturally and we provide a simple ionic picture to explain the resulting electronic structure
PB American Physical Society
YR 2017
FD 2017-10-06
LK http://hdl.handle.net/10347/20437
UL http://hdl.handle.net/10347/20437
LA eng
NO PHYSICAL REVIEW MATERIALS 1, 054403 (2017)
NO This work has been supported by the MINECO of Spain through the project MAT2016-80762-R
DS Minerva
RD 28 abr 2026