Atomic and electronic structure of polar Fe 2 O 3 (0001)/MgO(111) interfaces

Pande, K.; Gajdardziska-Josifovska, M.; Weinert, M.

doi:10.1103/PhysRevB.86.035431

Atomic and electronic structure of polar Fe $_{2}$ O $_{3}$ (0001)/MgO(111) interfaces

Journal Article · Sun Jul 01 04:00:00 EDT 2012 · Physical Review. B, Condensed Matter and Materials Physics

DOI:https://doi.org/10.1103/PhysRevB.86.035431· OSTI ID:1051019

Pande, K. ^[1]; Gajdardziska-Josifovska, M.; Weinert, M.

University of Wisconsin-Milwaukee

We present a first-principles investigation of the structural, electronic, and magnetic properties of ultrathin Fe2O3(0001) films on a polar MgO(111) substrate. The results imply that the heterointerface is atomically abrupt with oxidelike stacking for film thicknesses between ~1.5 and 8.5. The Fe-Fe bilayer (nominal separation of 0.59 in Fe2O3) at the interface collapses into an "Fe2" monolayer. Both electronic polarization and structural relaxations effectively screen the dipole field of the polar interface system. The structural relaxations--consisting of interpenetration, separation, and merger of Fe and oxygen planes--are particularly drastic in the three- and four-bilayers-thick films, giving rise to barrierless movement of oxygen towards the surface and the formation of an "Fe2|FeO3" layer structure not seen in hematite. Comparisons to calculations of unsupported polar Fe2O3(0001) slabs demonstrate that these unusual changes in stacking sequence and electronic structure are associated with the polar nature of this oxide heterointerface.

Research Organization:: Univ. of Wisconsin, Milwaukee, WI (United States); Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)

Sponsoring Organization:: USDOE SC Office of Basic Energy Sciences (SC-22)

DOE Contract Number:: FG02-06ER46328

OSTI ID:: 1051019

Report Number(s):: DOE/ER/46328-1

Journal Information:: Physical Review. B, Condensed Matter and Materials Physics, Journal Name: Physical Review. B, Condensed Matter and Materials Physics Journal Issue: 3 Vol. 86; ISSN 1098-0121; ISSN PRBMDO

Publisher:: American Physical Society (APS)

Country of Publication:: United States

Language:: English

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