Growth of inversion domains in oxygen-rich aluminium nitride

Massler, O.; Senftleben, K.-U.; Sockel, H. G.

doi:10.1016/0921-5093(92)90354-4

Cited by 4 publications

(1 citation statement)

References 13 publications

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“…31 Since it is quite impossible to separate two different back bonds with the same termination in a supercell including a noncentrosymmetric structure, we have used, as alternative way, a supercell including an additional inversion domain boundary [31][32][33][34][35][36][37][38] ͑IDB͒ in the ZnO slab by which the same termination of both ZnO/Pd interfaces could be achieved ͑see Fig. 7͒.…”

Section: Adhesion Geometries and Energeticsmentioning

confidence: 99%

Energetic stabilities and the bonding mechanism of ZnO{0001}/Pd(111) interfaces

Zaoui¹

2004

Phys. Rev. B

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We have performed first-principles electronic-structure calculations based on the local density approximation of density functional theory on ZnO/Pd interfaces. Several geometrical interfaces models were considered with different terminations and lateral translation states in order to find the most stable structures. From interfacial energies of separation it follows that the preferred termination for the ZnO/Pd interfaces is the one of zinc, either with one back bond or three back bonds. Our results also show a possible existence of three favored adhesion sites at the interfaces between Pd(111) and ZnO{0001} surfaces: fcc hollow, hcp hollow, or on the bridge. We explain these findings in terms of the density of states and the net charge distribution at the interfaces and propose a bonding mechanism leading to the interface geometry

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Section: Adhesion Geometries and Energeticsmentioning

confidence: 99%

Energetic stabilities and the bonding mechanism of ZnO{0001}/Pd(111) interfaces

Zaoui¹

2004

Phys. Rev. B

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Planar intergrowth structures in the ZnO-In₂O₃system

McCoy

Grimes

Lee

1997

Philosophical Magazine A

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Oxygen incorporation in aluminum nitride via extended defects: Part I. Refinement of the structural model for the planar inversion domain boundary

et al. 1995

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The model proposed by Harris et al. [J. Mater. Res. 5, 1763–1773 (1990)], describing planar inversion domain boundaries in aluminum nitride, consists of a basal plane of aluminum atoms octahedrally coordinated with respect to oxygen, and with a translation of R = 1/3〈1011〉. This thin sandwich is inserted onto the basal plane of the wurtzite structure of aluminum nitride. This model does not take into consideration any interfacial relaxation phenomena, and is arguably electrically unstable. Therefore, this paper presents a refinement of the model of Harris et al., by incorporating the structural relaxations arising from modifications in local chemistry. The interfacial structure was investigated through the use of conventional transmission electron microscopy, convergent electron diffraction, high resolution transmission electron microscopy, analytical electron microscopy, and atomistic computer simulations. The refined planar inversion domain boundary model is closely based on the original model of Harris et al.; however, the local chemistry is changed, with every fourth oxygen being replaced by a nitrogen. Atomistic computer simulation of these defects, using a classical Born model of ionic solids, verified the stability of these defects as arising from the adjustment in the local chemistry. The resulting structural relaxations take the form of a 0.3 mrad twist parallel to the interface, a contraction of the basal planes adjacent to the planar inversion domain boundary, and an expansion of the c-axis component of the displacement vector; the new displacement vector across the interface is R = 1.3〈1010〉 + ∊〈0001〉, where ∊meas = 0.387 and ∊calc = 0.394.

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Growth of inversion domains in oxygen-rich aluminium nitride

Cited by 4 publications

References 13 publications

Energetic stabilities and the bonding mechanism of ZnO{0001}/Pd(111) interfaces

Energetic stabilities and the bonding mechanism of ZnO{0001}/Pd(111) interfaces

Planar intergrowth structures in the ZnO-In₂O₃system

Oxygen incorporation in aluminum nitride via extended defects: Part I. Refinement of the structural model for the planar inversion domain boundary

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Growth of inversion domains in oxygen-rich aluminium nitride

Cited by 4 publications

References 13 publications

Energetic stabilities and the bonding mechanism of ZnO{0001}/Pd(111) interfaces

Energetic stabilities and the bonding mechanism of ZnO{0001}/Pd(111) interfaces

Planar intergrowth structures in the ZnO-In2O3system

Oxygen incorporation in aluminum nitride via extended defects: Part I. Refinement of the structural model for the planar inversion domain boundary

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Planar intergrowth structures in the ZnO-In₂O₃system