Journal ArticleDOI
Phonon dispersion in aluminium arsenide and antimonide
TLDR
In this article, the phonon dispersion curves for aluminium arsenide and antimonide have been investigated by using a deformation bond approximation model, and the results obtained from this model are compared with the experimental values wherever it is available.Abstract:
The phonon dispersion curves for aluminium arsenide and antimonide have been investigated by using a deformation bond approximation model. The results obtained from this model are compared with the experimental values wherever it is available. Since there is no complete experimental phonon dispersion curves for AlAs, we could not compare our calculated results, but the results of AlSb have been compared with the inelastic neutron scattering measurements at 15 K. However, we compare the phonon frequencies of AlAs and AlSb at critical points of the Brillouin zone obtained by our calculations and Raman spectroscopy measurements. This model predicts the phonon modes satisfactorily in all the symmetry directions of the Brillouin zone (BZ). The spectrum has similar features as observed in other III–V compound semiconductors.read more
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First-principles predictions of Hall and drift mobilities in semiconductors
Samuel Poncé,Francesco Macheda,Elena R. Margine,Nicola Marzari,Nicola Bonini,Feliciano Giustino +5 more
TL;DR: In this article, a unified methodology for the parameter-free calculations of phonon-limited drift and Hall carrier mobilities in real materials within the framework of the Boltzmann transport equation is presented.
Journal ArticleDOI
Calculation of the vibrational properties of LiMgAs.
TL;DR: The longitudinal interatomic force constant of Mg-As is about 66% higher than that of Li-As, showing the relatively high covalency of the former bond.
Journal ArticleDOI
A first-principles study of the structural, elastic, electronic and phonon properties of LiMgP and LiMgAs in the α, β and γ phases
TL;DR: In this paper, the structural, elastic, electronic and phonon properties of LiMgP and LMgAs in the α, β and γ phases by employing the plane wave pseudopotential method based on density functional theory, within the local density approximation.
Journal ArticleDOI
Theoretical study of the transverse acoustic phonons of GaSb at high pressure
TL;DR: In this article, the phonon dispersion curves and one-phonon density of states up to the pressure of 8 GPa using a theoretical model, namely the rigid ion model, were investigated.
References
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Journal ArticleDOI
Ab initio calculation of phonon dispersions in semiconductors
TL;DR: The density-functional linear-response approach to lattice-dynamical calculations in semiconductors is presented in full detail and real-space interatomic force constants for these materials are obtained, which are useful both for interpolating the dynamical matrices through the Brillouin zone, and as ingredients of approximate calculations for mixed systems such as alloys and microstructures.
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Elastic Properties of ZnS Structure Semiconductors
TL;DR: In this article, a simple phenomenological theory of the elastic constants of sphalerite structure crystals is presented and shown to apply within reasonable errors to the known experimental constants, including the shear constants which decrease markedly with ionicity.
Journal ArticleDOI
Phonons in semiconductor superlattices
TL;DR: In this paper, the phonons are longitudinal modes with wave vectors perpendicular to the plane of the wave vectors, and the best-understood geometry is GaAs-Ga 1-x Al x As.
Journal ArticleDOI
Piezoelectricity in iii-v compounds with a phenomenological analysis of the piezoelectric effect
G. Arlt,P. Quadflieg +1 more
TL;DR: In this article, three different mechanisms may contribute to the piezoelectric effect: internal displacement of the ionic charge, internal displacement, and the change in ionicity due to strain.
Journal ArticleDOI
Phonon dispersion and phonon densities of states for ZnS and ZnTe
TL;DR: In this article, the authors used a VSM and a variable shell charge extension (VCM) model to estimate the phonon density of states and Debye temperature of II-VI zincblende crystals.