Atomic and Electronic Structure of V/MgO Interface

Abstract

Thin films of vanadium were deposited on the (001) surface of a MgOsubstrate by molecular beam epitaxy (MBE) and the V/MgO interface wasinvestigated by cross-sectional high resolution electron microscopy(HREM) and electron energy loss spectroscopy (EELS). In order todetermine the location of atoms at the interface, computersimulations were performed for four possible models, and bestmatching between the experimental and simulated images was obtainedfor the model where the V atoms are located directly on top of the Mgatoms at the interface. Interface bonding mechanism was investigatedby a first principles molecular-orbital (MO) calculation using thediscrete-variational (DV)-Xα method for a modelcluster of the interface, i.e., (Mg₉O₉V₅).The V-3d band was located in between the band-gap of MgO, and nearly empty Mg-3sp orbitals werefound to overlap with the V-3d band. The Mg-3sp and V-3d hybridizedin a bonding manner, thereby generates strong covalent bondingbetween V and Mg. Nearly filled O-2p orbitals were also found tohybridize with the V-3d orbitals in an antibonding manner. The bondoverlap population of the V–O bond was approximately four timessmaller than that of the V–Mg bond when the bond-length was thesame. The near edge structure of EELS specific to the interface wasobtained using a V/MgO multilayer specimen at both Mg-K and O-Kedges. Comparison between the experimental and theoretical spectra bythe present MO calculation clearly found the presence of hybridizedorbitals of V-3d with Mg-3p.