Relaxations at GaN (1010) and (110) Surfaces

1996 ◽  
Vol 449 ◽  
Author(s):  
Alessio Filipetti ◽  
Manuela Menchi ◽  
Andrea Bosin ◽  
Giancarlo Cappellini
Keyword(s):  
Bond Length ◽  
Rotation Angle ◽  
Surface Structures ◽  
Small Energy ◽  
Zinc Blende ◽  
Length Contraction ◽  
Experimental Findings ◽  
Formation Energies ◽  
Surface Bond ◽  
Good Agreement

ABSTRACTWe present an ab-initio calculation of GaN wurtzite (1010) and zinc-blende (110) surface structures and formation energies. Our method employs ultrasoft pseudopotentials and plane-wave basis. These features enable us to obtain accurate results using small energy cut-off and large supercells. The (110) surface shows a Ga-N surface dimer rotation of ∼ 14°, i.e. about one half that of the ordinary III–V non-nitride compounds, and a 5% contraction of the surface bond-length (more than the double that occurring in GaAs). For the (1010) surface, a layer rotation angle of about 11° and a bond-length contraction of 6% has been found. Zinc-blende GaAs (110) and wurtzite ZnO (1010) surfaces have been studied as well, for the sake of comparison. GaAs results are in good agreement with the experimental findings. For ZnO a large bond contraction and a rotation angle of around 11% result. Thus, our findings place GaN closer in behaviour to the highly ionic II–VI compounds than to the non-nitride III–V semiconductors.

Reconstruction of Nonpolar Gan Surfaces

1996 ◽  
Vol 423 ◽  
Author(s):  
J. Elsner ◽  
M. Haugk ◽  
Th. Frauenheim
Keyword(s):  
Density Functional Theory ◽  
Bond Length ◽  
Density Functional ◽  
Rotation Angle ◽  
Tight Binding ◽  
Functional Theory ◽  
Zinc Blende ◽  
Nonpolar Gan

AbstractA density-functional theory based nonorthogonal tight-binding scheme is used to investigate the nonpolar surfaces of GaN in the wurtzite and zinc-blende phases. In III-V semiconductors the nonpolar surfaces mainly reconstruct by a bond-length conserving rotation of the surface atoms. In contrast to that for all nonpolar GaN surfaces this bond-length is shortened by ≈3 − 4%. We furthermore find the rotation angle to be significantly smaller than could be expected from results for GaAs and GaP.

Static and Dynamic Structure of Molecular Monomers and Dimers of the Rare-earth Fluorides

2001 ◽  
Vol 56 (5) ◽  
pp. 381-385
Author(s):  
Z. Akdeniz ◽  
M . Gaune-Escard ◽  
M. P. Tosi
Keyword(s):  
Rare Earth ◽  
Bond Length ◽  
Geometrical Structure ◽  
Vibrational Mode ◽  
Dynamic Structure ◽  
Molecular Shape ◽  
Proposed Model ◽  
Infrared Studies ◽  
Charged Clusters ◽  
Good Agreement

Abstract We determine a model of the ionic interactions in RF3 compounds, where R is a rare-earth element in the series from La to Lu, by an analysis of data on the bond length and the vibrational mode frequencies of the PrF3, GdF3 and HoF3 molecular monomers. All RF3 monomers are predicted to have a pyramidal shape, displaying a progressive flattening of the molecular shape in parallel with the lanthanide contraction of the bond length. The vibrational frequencies of all monomers are calculated, the results being in good agreement with the data from infrared studies of matrix-isolated molecules. We also evaluate the geometrical structure and the vibrational spectrum of the La2F6 and Ce2F6 dimers, as a further test of the proposed model. -PACS 36.40.Wa (Charged clusters)

The crystal dynamics of cuprous halides

1982 ◽  
Vol 60 (11) ◽  
pp. 1589-1594 ◽  
Author(s):  
Manvir S. Kushwaha
Keyword(s):  
Phonon Dispersion ◽  
Characteristic Temperature ◽  
Force Model ◽  
Phonon Dispersion Curves ◽  
Debye Characteristic Temperature ◽  
Zinc Blende ◽  
Crystal Dynamics ◽  
Bond Bending ◽  
Dynamical Description ◽  
Good Agreement

The lattice dynamics of cuprous halides have been thoroughly investigated by means of an 8-parameter bond-bending force model (BBFM), recently developed and applied successfully to study phonons in various II–VI and III–V compound semiconductors having zinc-blende (ZB) structure. The application of BBFM is made to calculate the phonon dispersion relations, phonon density of states, and temperature variation of the Debye characteristic temperature [Formula: see text] of CuCl, CuBr, and CuI. The room-temperature neutron scattering measurements for phonon dispersion curves along three principal symmetry directions and calorimetric experimental data for the Debye characteristic temperature have been used to check the validity of BBFM for the three crystals. The overall good agreement between theoretical and experimental results supports its use as an appropriate model for the dynamical description of ZB crystals.

Disorientations in dislocation structures: Formation and spatial correlation

2002 ◽  
Vol 17 (9) ◽  
pp. 2433-2441 ◽  
Author(s):  
Wolfgang Pantleon
Keyword(s):  
Plastic Deformation ◽  
Spatial Correlation ◽  
Distribution Functions ◽  
Scaling Behavior ◽  
Dislocation Dynamics ◽  
Slip Systems ◽  
Experimental Findings ◽  
Good Agreement

During plastic deformation, dislocation boundaries are formed and orientation differences across them arise. Two different causes lead to the formation of two kinds of deformation-induced boundaries: a statistical trapping of dislocations in incidental dislocation boundaries and a difference in the activation of slip systems on both sides of geometrically necessary boundaries. On the basis of these mechanisms, the occurrence of disorientations across both types of dislocation boundaries is modeled by dislocation dynamics. The resulting evolution of the disorientation angles with strain is in good agreement with experimental observations. The theoretically obtained distribution functions for the disorientation angles describe the experimental findings well and explain their scaling behavior. The model also predicts correlations between disorientations in neighboring boundaries, and evidence for their existence is presented.

Simulation of Sphere’s Motion Induced by Shock Waves

2012 ◽  
Vol 134 (10) ◽  
Author(s):  
Dan Igra ◽  
Ozer Igra ◽  
Lazhar Houas ◽  
Georges Jourdan
Keyword(s):  
Shock Waves ◽  
Drag Coefficient ◽  
Drag Force ◽  
Stationary Flow ◽  
Experimental Results ◽  
Experimental Findings ◽  
Sphere Drag ◽  
Simulation Scheme ◽  
Good Agreement

Simulations of experimental results appearing in Jourdan et al. (2007, “Drag Coefficient of a Sphere in a Non-Stationary Flow: New Results,”Proc. R. Soc. London, Ser. A, 463, pp. 3323–3345) regarding acceleration of a sphere by the postshock flow were conducted in order to find the contribution of the various parameters affecting the sphere drag force. Based on the good agreement found between present simulations and experimental findings, it is concluded that the proposed simulation scheme could safely be used for evaluating the sphere’s motion in the postshock flow.

On Wall Effects in Cavity Flows

1984 ◽  
Vol 28 (01) ◽  
pp. 70-75
Author(s):  
C. C. Hsu
Keyword(s):  
Numerical Results ◽  
Cavity Flows ◽  
Two Dimensional ◽  
Wall Effects ◽  
Free Jet ◽  
Theoretical Predictions ◽  
Experimental Findings ◽  
Good Agreement

Simple wall correction rules for two-dimensional and nearly two-dimensional cavity flows in closed or free jet water tunnels, based on existing linearized analyses, are made. Numerical results calculated from these expressions are compared with existing experimental findings. The present theoretical predictions are, in general, in good agreement with data.

The transient start of supersonic jets

2007 ◽  
Vol 578 ◽  
pp. 331-369 ◽  
Author(s):  
MATEI I. RADULESCU ◽  
CHUNG K. LAW
Keyword(s):  
Numerical Simulations ◽  
Ambient Air ◽  
Hydrogen Gas ◽  
Shock Interactions ◽  
Round Jets ◽  
Reactive Gases ◽  
Acoustic Instabilities ◽  
Diffusive Fluxes ◽  
Experimental Findings ◽  
Good Agreement

This study investigates the initial transient hydrodynamic evolution of highly under-expanded slit and round jets. A closed-form analytic similarity solution is derived for the temporal evolution of temperature, pressure and density at the jet head for vanishing diffusive fluxes, generalizing a previous model of Chekmarev using Chernyi's boundary-layer method for hypersonic flows. Two-dimensional numerical simulations were also performed to investigate the flow field during the initial stages over distances of ~ 1000 orifice radii. The parameters used in the simulations correspond to the release of pressurized hydrogen gas into ambient air, with pressure ratios varying between approximately 100 and 1000. The simulations confirm the similarity laws derived theoretically and indicate that the head of the jet is laminar at early stages, while complex acoustic instabilities are established at the sides of the jet, involving shock interactions within the vortex rings, in good agreement with previous experimental findings. Very good agreement is found between the present model, the numerical simulations and previous experimental results obtained for both slit and round jets during the transient establishment of the jet. Criteria for Rayleigh–Taylor instability of the decelerating density gradients at the jet head are also derived, as well as the formulation of a model addressing the ignition of unsteady expanding diffusive layers formed during the sudden release of reactive gases.

Anomalous transitions in two-level systems driven by the ac Stark effect

2001 ◽  
Vol 79 (2-3) ◽  
pp. 533-545 ◽  
Author(s):  
W L Meerts ◽  
I Ozier ◽  
J T Hougen
Keyword(s):  
Molecular Beam ◽  
Stark Effect ◽  
Electric Resonance ◽  
Avoided Crossing ◽  
Different Types ◽  
Two Level Systems ◽  
Experimental Findings ◽  
Ac Stark Effect ◽  
Unusual Type ◽  
Good Agreement

An unusual type of nonresonant absorption signal produced by the ac Stark effect has been observed in a two-level avoided-crossing system. The theory for these anomalous transitions has been developed. The nonresonant signals have been shown to be caused by the perturbation by the oscillating field of the dephasing of the two-level system at the avoided crossing. A series of measurements of these anomalous transitions has been carried out using the avoided-crossing molecular-beam electric-resonance technique. In addition, different types of resonant multiphoton transitions have been investigated. Results are reported for the AE-barrier anticrossing with J = 1 in CH3SiH3. The experimental findings are in good agreement with the theory developed. PACS Nos.: 33.20Bx, 33.80Be, 42.50Hz

scholarly journals First principles calculations on theoretical band gap improvement of IIIA-VA zinc-blende semiconductor InAs

2020 ◽  
Vol 31 (12) ◽  
pp. 2050178
Author(s):  
Waqas Mahmood ◽  
Arfan Bukhtiar ◽  
Muhammad Haroon ◽  
Bing Dong
Keyword(s):  
Band Gap ◽  
Density Functional ◽  
Local Density ◽  
Lattice Parameter ◽  
First Principles Calculations ◽  
Functional Theory ◽  
Zinc Blende ◽  
Valence States ◽  
Direct Band ◽  
Experimental Findings

The structural, electronic, dielectric and vibrational properties of zinc-blende (ZB) InAs were studied within the framework of density functional theory (DFT) by employing local density approximation and norm-conserving pseudopotentials. The optimal lattice parameter, direct band gap, static dielectric constant, phonon frequencies and Born effective charges calculated by treating In-4d electrons as valence states are in satisfactory agreement with other reported theoretical and experimental findings. The calculated band gap is reasonably accurate and improved in comparison to other findings. This work will be useful for more computational studies related to semiconductor devices.

A New Computational Model for Expiratory Flow From Nonhomogeneous Human Lungs

1989 ◽  
Vol 111 (3) ◽  
pp. 200-205 ◽  
Author(s):  
R. K. Lambert
Keyword(s):  
Mechanical Properties ◽  
Model Simulation ◽  
Homogeneous Model ◽  
Equation Model ◽  
Alveolar Pressure ◽  
Mechanical Problem ◽  
Peripheral Airways ◽  
Human Lungs ◽  
Experimental Findings ◽  
Good Agreement

A model has been developed for expiration from human lungs in which the mechanical properties of the airways and parenchyma can be varied between regions. The model is based on an existing homogeneous model. The fluid mechanical problem of the merging of dissimilar flows from adjacent regions is underspecified by the conservation laws of mass and energy. An existing, empirically derived result, provides the required extra equation. Model simulation of a nonhomogeneously distributed mild constriction of the peripheral airways gives results for maximal flows and alveolar pressure differences which are in good agreement with recent experimental findings.

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