Adhesion of the TiN/Fe interface with point defects from first principles

Wessel, Michael; Skorodumova, Natalia V.

doi:10.1063/1.4772756

Cited by 14 publications

(6 citation statements)

References 18 publications

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“…[1][2][3] A TiN=MgO interface is a typical metal-nonmetal interface. Several studies have been devoted to TiN=MgO interfaces in both theory 2,[4][5][6][7][8][9] and experiment. 1,[10][11][12][13][14][15][16][17][18][19][20] We also investigated TiN(001)=MgO(001)-1×1 and related interfaces previously 21,22) in order to support the experimental results 23) of a TiN thin film grown on a MgO substrate by molecular beam epitaxy.…”

Section: Introductionmentioning

confidence: 99%

Electronic band structure of TiN/MgO nanostructures

Kobayashi

Takaki

Shimono

et al. 2017

Jpn. J. Appl. Phys.

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Various nanostructured TiN(001)/MgO(001) superlattices based on a repeated slab model with a vacuum region have been investigated by the total energy pseudopotential method. They are rectangular and rectangular parallelepiped TiN(001) dot structures on MgO(001)-2'2 and 3'3 substrates. A rectangular TiN(001) structure on a MgO(001)-2'1 substrate has also been calculated. Their detailed electronic and internal lattice properties were investigated systematically. The internal atomic coordinates in a unit cell were fully relaxed. The rectangular TiN(001) structure on the MgO(001)-2'1 superlattice, which is not a dot owing to its periodicity, corresponds to metallicity. The electronic states of relaxed rectangular TiN(001) dot/MgO(001)-2'2 and MgO(001)-3'3 superlattices are semiconducting. All relaxed rectangular parallelepiped TiN(001) dot/MgO(001)-2'2 and MgO(001)-3'3 superlattices correspond to metallicity. The electronic properties depend on the shape of the TiN dot and the size of the MgO substrate.

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Section: Introductionmentioning

confidence: 99%

Electronic band structure of TiN/MgO nanostructures

Kobayashi

Takaki

Shimono

et al. 2017

Jpn. J. Appl. Phys.

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“…† Electronic address: KOBAYASHI.Kazuaki@nims.go.jp thermore, a few recent related studies have focused on the investigation of ScN/MgO [24], Fe 3 O 4 /TiN/MgO [25], TiN/Fe [26], and MgO/TiN(001) [27]. Ohkubo et al synthesized a thin film of TiN on a MgO substrate [28] using molecular beam epitaxy in their investigation of thermoelectronic materials.…”

Section: Introductionmentioning

confidence: 99%

First-Principles Study of TiN/MgO Interfaces

Kobayashi

Hirose

2014

e-J. Surf. Sci. Nanotechnol.

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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.

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“…Due to the nitrogen be more electronegative that the boron the configuration result shows that the F eCl 3 (CrO 3 ) molecule, in all the cases with the metal transition Fe (Cr) outer the BNNT surface, moves up the N atom, forming the N-Fe (N-Cr) bond, as can be seen in Figures 4 (a) and (b). We found that the Fe-N (Cr-N) distance between the F eCl 3 (CrO 3 ) molecule and the nitrogen atom of the tube is 2.32Å(2.01Å), a value that is close to the Fe-N (Cr-N) bond found in literature [26,27].…”

Section: Resultsmentioning

confidence: 69%