Electronic properties and bonding configuration at the TiN/MgO(001) interface

Chen, D.; L., X.; Wang, Y. M.; Chen, L.

doi:10.1103/physrevb.69.155401

Cited by 21 publications

(14 citation statements)

References 25 publications

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“…As a result, the Ti-O, N-Mg bonding configurations are energetically more stable than the Ti-Mg, N-O bonding configurations under any calculational conditions (cutoff energy, number of k-points, and pseudopotential type of Mg). This trend is consistent with previous results [12]. As for the large …”

Section: ∆E Represents the Total Energy Difference Per 4-layer/4-layesupporting

confidence: 83%

“…The other is a cation-cation (Ti-Mg) and anion-anion (N-O) bonding configuration across the interface, which is defined as Ti-Mg, N-O hereafter. Ti-O, N-Mg and Ti-Mg, N-O correspond to "mode I" and "mode II", respectively, of a previous study [12]. Table II Table III.…”

Section: Resultsmentioning

confidence: 99%

“…The purpose of this study is to investigate the interface structures of TiN(001)/MgO(001) and their electronic properties and stabilities. We considered two possible bonding configurations [12] at the interface in this study. The interfaces were structurally relaxed for the purpose of comparison and to determine which of the two configurations is energetically stable.…”

Section: Introductionmentioning

confidence: 99%

“…MgO is a suitable substrate for the growth of a TiN film due to the small lattice mismatch between these two compounds (0.5% see Table I). Consequently, several studies have examined TiN/MgO interfaces in the light of both theory [10,12,13] and experiment [9,[14][15][16][17][18][19][20][21][22][23]. Fur- * This paper was presented at the 12th International Conference on Atomically Controlled Surfaces, Interfaces and Nanostructures (ACSIN-12) in conjunction with the 21st International Colloquium on Scanning Probe Microscopy (ICSPM21), Tsukuba International Congress Center, Tsukuba, Japan, November 4-8, 2013.…”

Section: Introductionmentioning

confidence: 99%

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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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Section: ∆E Represents the Total Energy Difference Per 4-layer/4-layesupporting

confidence: 83%

Section: Resultsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

First-Principles Study of TiN/MgO Interfaces

Kobayashi

Hirose

2014

e-J. Surf. Sci. Nanotechnol.

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show abstract

“…First-principles method has been proven very useful to study interface materials [15,16] and favorable to enhance the microscopic understanding of perovskites [17,18]. In the present study, plane-wave pseudopotential (PWPP) calculations have been performed within the density functional theory by using the CASTEP code [19].…”

Section: Computational Detailsmentioning

confidence: 99%