Journal ArticleDOI
Determination of the phonon dispersion of zinc blende (3C) silicon carbide by inelastic x-ray scattering
Jorge Serrano,J. Strempfer,Manuel Cardona,M. Schwoerer-Böhning,H. Requardt,M. Lorenzen,B. Stojetz,Pasquale Pavone,Wolfgang J. Choyke +8 more
Reads0
Chats0
TLDR
In this paper, an experimental and theoretical investigation of phonon dispersion relations in zinc blende (3C) SiC is presented. But the experimental data were obtained for the entire Brillouin zone by inelastic x-ray scattering (IXS) using a synchrotron radiation source.Abstract:
We present an experimental and theoretical investigation of the phonon dispersion relations in zinc blende (3C) SiC. The experimental data were obtained for the entire Brillouin zone by inelastic x-ray scattering (IXS) using a synchrotron radiation source. Eigenvector analysis is performed with the aid of state-of-the-art linear response first principles calculations based on density functional theory. The theoretical predictions reproduce the experimental phonon dispersion remarkably well. These results are compared with data obtained previously for the 〈111〉 direction by Raman spectroscopy using several SiC polytypes and the backfolding technique. IXS data for 4H modification along the c axis are also reported.read more
Citations
More filters
Journal ArticleDOI
First-principles study of defects and adatoms in silicon carbide honeycomb structures
TL;DR: In this article, a study of the properties of two-dimensional (2D), monolayer of silicon carbide (SiC) in honeycomb structure and its quasi-one-dimensional armchair nanoribbons using first-principles plane-wave method is presented.
Journal ArticleDOI
A mixed-space approach to first-principles calculations of phonon frequencies for polar materials.
TL;DR: A mixed-space approach is proposed using the accurate force constants calculated by the direct approach in real space and the dipole-dipole interactions calculated by linear response theory in reciprocal space to predict the first-principles phonon properties of the polar materials.
Journal ArticleDOI
Single-defect phonons imaged by electron microscopy.
Xingxu Yan,Chengyan Liu,Chengyan Liu,Chaitanya Gadre,Lei Gu,Toshihiro Aoki,Tracy C. Lovejoy,Niklas Dellby,Ondrej L. Krivanek,Darrell G. Schlom,Darrell G. Schlom,Ruqian Wu,Xiaoqing Pan +12 more
TL;DR: In this paper, the authors demonstrate that the capabilities of a transmission electron microscope open the door to direct mapping of phonon propagation around defects, which is expected to provide useful guidance for engineering thermal properties of materials.
Book ChapterDOI
Inelastic X-Ray Scattering from Phonons
Michael Krisch,Francesco Sette +1 more
TL;DR: In this article, the authors present the current status of phonon dispersion studies using very high energy resolution inelastic X-ray scattering and present a representative selection of studies on single crystals and polycrystalline materials.
Journal ArticleDOI
Low thermal conductivity: fundamentals and theoretical aspects in thermoelectric applications
TL;DR: In this article, the theoretical foundations of intrinsically low thermal conductivity in bulk and low-dimensional materials are explored and a high throughput computational screening strategy for discovering new materials with low-thermal conductivity is presented.
References
More filters
Journal ArticleDOI
Efficient pseudopotentials for plane-wave calculations
TL;DR: It is found that these pseudopotentials are extremely efficient for the cases where the plane-wave expansion has a slow convergence, in particular, for systems containing first-row elements, transition metals, and rare-earth elements.
Journal ArticleDOI
Raman Investigation of SiC Polytypes
TL;DR: In this article, the plasmon LO-phonon coupled modes whose spectral profiles are used to evaluate the carrier concentration and mobility of SiC crystals are discussed, and anisotropic electronic properties of α-SiC and characteristics of heavily doped crystals are also treated.
Journal ArticleDOI
Phonon Dispersion Curves by Raman Scattering in SiC, Polytypes 3 C , 4 H , 6 H , 1 5 R , and 2 1 R
TL;DR: In this paper, a set of SiC phonon dispersion curves were constructed from first-order Raman scattering data using the existence of polytypes and the symmetry type of each phonon mode was determined by polarization analysis and the modes were further classified by the use of a standard large zone.
Journal ArticleDOI
Ab initio calculation of structural and lattice-dynamical properties of silicon carbide.
TL;DR: The plane-wave pseudopotential approach to density-functional theory (DFT) in the local-density approximation has been applied to investigate a variety of ground-state properties of the 3C, 2H, and 4H polytypes of silicon carbide to obtain lattice-dynamical properties of cubic SiC such as the phonon-dispersion curves.
Journal ArticleDOI
Phonon dispersion curves in wurtzite-structure GaN determined by inelastic x-ray scattering.
T. Ruf,Jorge Serrano,Manuel Cardona,Pasquale Pavone,M. Pabst,Michael Krisch,Matteo d'Astuto,Tadeusz Suski,Izabella Grzegory,Mike Leszczynski +9 more
TL;DR: The lattice dynamics of a wurtzite GaN single crystal by inelastic x-ray scattering is investigated, validating the correctness of the eigenvectors.
Related Papers (5)
Phonon Dispersion Curves by Raman Scattering in SiC, Polytypes 3 C , 4 H , 6 H , 1 5 R , and 2 1 R
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
Paolo Giannozzi,Stefano Baroni,Stefano Baroni,Nicola Bonini,Matteo Calandra,Roberto Car,Carlo Cavazzoni,Davide Ceresoli,Guido L. Chiarotti,Matteo Cococcioni,Ismaila Dabo,Andrea Dal Corso,Andrea Dal Corso,Stefano de Gironcoli,Stefano de Gironcoli,Stefano Fabris,Stefano Fabris,Guido Fratesi,Ralph Gebauer,Ralph Gebauer,Uwe Gerstmann,Christos Gougoussis,Anton Kokalj,Michele Lazzeri,Layla Martin-Samos,Nicola Marzari,Francesco Mauri,Riccardo Mazzarello,Stefano Paolini,Alfredo Pasquarello,Lorenzo Paulatto,Lorenzo Paulatto,Carlo Sbraccia,Sandro Scandolo,Sandro Scandolo,Gabriele Sclauzero,Gabriele Sclauzero,Ari P. Seitsonen,Alexander Smogunov,Paolo Umari,Renata M. Wentzcovitch +40 more