Artículo de publicación ISIThe (110) surface of iron fluoride (FeF2) is especially relevant to the understanding of the exchange bias phenomenon, which has important applications in the sensor industry, and has been extensively explored, both theoretically and experimentally. Here we investigate this FeF2 surface by means of oh mine techniques. We compute the (110) surface reconstruction, energetics, magnetic moments, band structure, charge density and electron localization function, for the two possible terminations (Fe and F). The surface reconstruction modifies the atomic and electronic structure of the free surface, yielding magnetism of a magnitude of 0.1 mu(B) per surface unit cell. Moreover, the charge density also changes, which alters the bonding in the vicinity of the surface. All these changes are expected to be relevant for exchange bias, that is once a ferromagnetic layer is deposited on the FeF2 surface.National Science Foundation
OCI-1053575
1003907
state of West Virginia (WVEPSCoR via the Higher Education Policy Commission)
WVU Fondo Nacional de Investigaciones Cientificas y Tecnologicas (FONDECYT, Chile)
11110510
1150806
1130672
3140526
1120399
1130272
Financiamiento Basal para Centros Cientificos y Tecnologicos de Excelencia, Chile
Donors of the American Chemical Society Petroleum Research Fund
54075-ND1