Calculation of low-energy-electron-diffraction intensities from<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mi mathvariant="normal">ZnO</mml:mi><mml:mi /><mml:mo>(</mml:mo><mml:mn>10</mml:mn><mml:mn /><mml:mrow><mml:mrow><mml:mover><mml:mrow><mml:mn>1</mml:mn></mml:mrow><mml:mrow><mml:mi>¯</mml:mi></mml:mrow></mml:mover></mml:mrow></mml:mrow><mml:mn>0</mml:mn></mml:math>). II. Influence of calculational procedure, model potential, and second-layer structural distortions

Meyer, R. J.; Paton, A.; Mark, Peter

doi:10.1103/physrevb.18.4225

Cited by 143 publications

(50 citation statements)

References 27 publications

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“…For GaN, previous calculations 8 gave comparable, in fact somewhat smaller rotation angles. For ZnO our values can be compared with theoretical 9 and LEED results, 17 and are seen to agree well with the latter. Among the important features we note the close similarity between GaN and ZnO and the highly ionic character of AlN (see Sec.…”

Section: (1010) Wurtzite Surfacessupporting

confidence: 78%

Anomalous relaxations and chemical trends at III-V semiconductor nitride nonpolar surfaces

et al. 1999

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Relaxations at nonpolar surfaces of III-V compounds result from a competition between dehybridization and charge transfer. First-principles calculations for the (110) and (1010) faces of zincblende and wurtzite AlN, GaN and InN reveal an anomalous behavior as compared with ordinary III-V semiconductors. Additional calculations for GaAs and ZnO suggest close analogies with the latter. We interpret our results in terms of the larger ionicity (charge asymmetry) and bonding strength (cohesive energy) in the nitrides with respect to other III-V compounds, both essentially due to the strong valence potential and absence of p core states in the lighter anion. The same interpretation applies to Zn II-VI compounds.

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Section: (1010) Wurtzite Surfacessupporting

confidence: 78%

Anomalous relaxations and chemical trends at III-V semiconductor nitride nonpolar surfaces

et al. 1999

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“…For ZnO our values can be compared with various theoretical results [7,16], whereby a large discrepancy exists for q. Our results agrees well with LEED result [18]. Among the important features we note the close similarity between GaN and ZnO and the highly ionic character of AlN.…”

Section: %supporting

confidence: 91%

Ionicity and Relaxation Anomalies at III–V Nitride Surfaces

Filippetti

Fiorentini

Cappellini

et al. 1998

phys. stat. sol. (a)

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“…However, the form of the relaxation of the surface atoms is still very controversial. Duke et al 5 concluded from their best LEED analysis 9 that the top-layer zinc ion is displaced downwards by ∆d ⊥ (Zn)=−0.45±0.1Å and likewise the top-layer oxygen by ∆d ⊥ (O)=−0.05±0.1Å, leading to a tilt of the Zn-O dimer of 12…”

Section: -7mentioning

confidence: 99%

“…20 and with the results from the LEED analysis. 5 Relative to the central layer of the slab we find a downward relaxation of the surface atoms of ∆d ⊥ (Zn)=−0.36Å and ∆d ⊥ (O)=−0.04Å with a shift parallel to the surface of ∆d (Zn)=0.18Å compared to ∆d ⊥ (Zn)=−0.45±0.1Å, ∆d ⊥ (O)=−0.05±0.1Å, and ∆d (Zn)=0.1±0.2Å from the LEED experiment.…”

mentioning

confidence: 99%

Density-functional study of the structure and stability of ZnO surfaces

2003

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An extensive theoretical investigation of the nonpolar (1010) and (1120) surfaces as well as the polar zinc terminated (0001)-Zn and oxygen terminated (0001)-O surfaces of ZnO is presented. Particular attention is given to the convergence properties of various parameters such as basis set, k-point mesh, slab thickness, or relaxation constraints within LDA and PBE pseudopotential calculations using both plane wave and mixed basis sets. The pros and cons of different approaches to deal with the stability problem of the polar surfaces are discussed. Reliable results for the structural relaxations and the energetics of these surfaces are presented and compared to previous theoretical and experimental data, which are also concisely reviewed and commented.

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Calculation of low-energy-electron-diffraction intensities fromZnO(101¯0). II. Influence of calculational procedure, model potential, and second-layer structural distortions

Cited by 143 publications

References 27 publications

Anomalous relaxations and chemical trends at III-V semiconductor nitride nonpolar surfaces

Anomalous relaxations and chemical trends at III-V semiconductor nitride nonpolar surfaces

Ionicity and Relaxation Anomalies at III–V Nitride Surfaces

Density-functional study of the structure and stability of ZnO surfaces

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