Geometry and electronic structure of [0001]/(<ovl>1</ovl><ovl>2</ovl>30) Σ = 7 symmetric tilt boundary in ZnO

Oba, Fumiyasu; Tanaka, Isao; Nishitani, Shigeto R.; Adachi, Hirohiko; Slater, Ben; Gay, David H.

doi:10.1080/01418610008212136

Cited by 45 publications

(27 citation statements)

References 38 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…25 Two types of equilibrium geometries with and without dangling bonds were found to have the lowest grain-boundary energies of similar magnitude. Although the empirical potentials were confirmed to reproduce the bulk properties of ZnO well, there may have been some systematic errors on the boundary geometries and energies.…”

Section: Introductionmentioning

confidence: 81%

“…4, was confirmed to be very similar to those reported. 25,54,55 For the calculation of the ͓0001͔/(1 2 3 0) ⌺ϭ7 symmetric tilt boundary, the geometries modeled in our previous study 25 were employed as initial configurations. We calculated the equilibrium geometries using empirical potentials that are composed of the long-range electrostatic potential with formal ionic charges and the short-range two-body potentials in the Buckingham form.…”

Section: Methodsmentioning

confidence: 99%

“…Recently, the electronic structure has been revealed for some CSL boundaries likewise. [22][23][24][25] In the present study, we investigate the atomic and electronic structure of the ͓0001͔/(1 2 3 0) ⌺ϭ7 symmetric tilt boundary in ZnO by an ab initio plane-wave pseudopotential method. Grain boundaries in ZnO are interesting especially for the nonlinear current-voltage characteristics, which are widely utilized as varistors.…”

Section: Introductionmentioning

confidence: 99%

“…The systematic knowledge of the CSL boundaries is therefore useful in understanding the atomic and electronic structure that governs macroscopic properties originating from boundary regions. For metal oxides, CSL boundaries have been investigated both experimentally 4-10 and theoretically [10][11][12][13][14][15][16][17][18][19][20][21][22][23][24][25] in order to elucidate the atomic structure. Recently, the electronic structure has been revealed for some CSL boundaries likewise.…”

Section: Introductionmentioning

confidence: 99%

See 3 more Smart Citations

Ab initiostudy of symmetric tilt boundaries in ZnO

et al. 2001

Self Cite

View full text Add to dashboard Cite

The atomic and electronic structure of the ͓0001͔/(1 2 3 0) ⌺ϭ7 symmetric tilt boundary in ZnO has been investigated by an ab initio plane-wave pseudopotential method within the local-density approximation. Two types of equilibrium geometries are obtained with similar boundary energies. Atomic arrangement is largely reconstructed to vanish dangling bonds in one configuration, whereas the other shows small bond distortion but has dangling bonds at the boundary core. The balance between the energies for deforming atomic arrangements and vanishing dangling bonds should be significant in determining the boundary energies. The electronic structure of the grain boundaries is discussed with a special interest in the relationship with the bond disorder. Owing to the bond distortion and/or the presence of the dangling bonds, localized states form mainly at the lower valence band and the bottom of the upper valence band. On the other hand, the electronic states in the vicinity of the band gap are not significantly affected by the bond disorder. Deep electronic states are not generated in the band gap even for the configuration with dangling bonds. This behavior can be generally explained by the band structure intrinsic to ZnO.

show abstract

Section: Introductionmentioning

confidence: 81%

Section: Methodsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Ab initiostudy of symmetric tilt boundaries in ZnO

et al. 2001

Self Cite

View full text Add to dashboard Cite

show abstract

“…Long-range Coulombic interactions were computed using the particle-particle, particle-mesh algorithm. 8 For the ZnO interatomic potential, we opted for the core-shell model, 9 which has been widely used to predict the mechanical and thermal properties of ZnO in different phases. [10][11][12] The Buckingham potential were truncated at 1.5 nm.…”

mentioning

confidence: 99%

Interfacial mixing during annealing of zinc oxide nanoparticle junctions

Giapis

Poulikakos

2011

Applied Physics Letters

View full text Add to dashboard Cite

The process of forming a junction between crystalline zinc oxide (ZnO) nanoparticles during pulsed thermal annealing in liquid tetradecane is studied using molecular dynamics simulation. Pairs of equal and unequal size particles are considered with emphasis on neck growth and atom mixing. The contact area and interface width of the junction are found to increase with heat pulse power albeit at different rates. The results suggest that it is possible to increase the junction area without significant mixing of atoms across the junction interface by tailoring the heat pulse power.

show abstract