e-Journal of Surface Science and Nanotechnology
Online ISSN : 1348-0391
ISSN-L : 1348-0391
Conference -ACSIN-12&ICSPM21-
First-Principles Study of TiN/MgO Interfaces
Kazuaki KobayashiNobuhiko KobayashiKenji Hirose
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2014 Volume 12 Pages 230-237


TiN(001)/MgO(001) interfaces have been investigated by using the total energy pseudopotential method. Their relaxed interface structures and electronic properties (charge densities, electronic band structures, density of states,etc.) were obtained. All the calculated electronic states of the TiN/MgO interfaces correspond to metallicity. Upon full structural relaxation of these interfaces, the cation (Ti) and anion (N) atoms on the interface layer are rumpled. This trend of atomic displacements at the interface layer is similar to that observed in the rumpled surface layer of transition metal carbides (TMCs) and nitrides (TMNs). We calculated the energies of two bonding configurations at the TiN/MgO interface. One is a cation-anion (Ti–O and Mg–N) bonding configuration across the interface. The other is a cation-cation (Ti–Mg) and anion-anion (N–O) bonding configuration across the interface. The former is energetically more stable than the latter by 2.31 eV. We investigated the TiN/MgO interface with a oxygen vacancy (O vacancy) for both of the abovementioned two bonding configurations. The formation energies of the O vacancy for the TiN/MgO(IV) and TiN/MgO(X) bonding cases are 6.90 eV and 6.79 eV, respectively. These values are positive and large. This indicates that the TiN/MgO interface with the O vacancy is energetically unfavorable. [DOI: 10.1380/ejssnt.2014.230]

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