Ab-initio dielectric response function of diamond and other relevant high pressure phases of carbon

2018/09/30 by Kushal Ramakrishna, Jan Vorberger · 24 citations
Earth and Planetary Sciences · Materials Science · Physics and Astronomy · #Ab initio #Ab initio quantum chemistry methods #Boron and Carbon Nanomaterials Research #Carbon fibers #Condensed matter physics #Density functional theory #Diamond #Diamond and Carbon-based Materials Research #Dielectric #Dielectric function #High-pressure geophysics and materials #Materials science #Molecular physics #Optics #Optoelectronics #Perturbation theory (quantum mechanics) #Physics #Quantum mechanics #Scattering #cond-mat.mtrl-sci #cond-mat.other

paper · pdf · doi:10.1088/1361-648x/ab558e

published in Journal of Physics Condensed Matter 32(9), 095401 (IOP Publishing) · 25 pages, 25 figures

arxiv created 2019/07/23 · openalex publication_date 2019/11/08 · openalex created_date 2019/11/22 · arxiv updated 2022/03/14 · openalex updated_date 2026/07/30

Abstract

The electronic structure and dielectric properties of the diamond, body centered cubic diamond (bc8), and hexagonal diamond (lonsdaleite) phases of carbon are computed using density functional theory and many-body perturbation theory with the emphasis on the excitonic picture of the solid phases relevant in the regimes of high-pressure physics and warm dense matter. We also discuss the capabilities of reproducing the inelastic x-ray scattering spectra in comparison with the existing models in light of recent x-ray scattering experiments on carbon and carbon bearing materials in the Megabar range.

Citations

• From ultrasoft pseudopotentials to the projector augmented-wave method
• Generalized Gradient Approximation Made Simple
• Lonsdaleite, a Hexagonal Polymorph of Diamond
• Characterization of zero-point vibration in one-component crystals
• Statistical-Mechanical Theory of Irreversible Processes. I. General Theory and Simple Applications to Magnetic and Conduction Problems
• TheGWmethod
• Hexagonal Diamond—A New Form of Carbon
• Density-functional approximation for the correlation energy of the inhomogeneous electron gas
• Special points for Brillouin-zone integrations
• A Collective Description of Electron Interactions: III. Coulomb Interactions in a Degenerate Electron Gas
• Lonsdaleite is faulted and twinned cubic diamond and does not exist as a discrete material
• A Collective Description of Electron Interactions: II. CollectivevsIndividual Particle Aspects of the Interactions
• Ab initiomolecular dynamics for liquid metals
• Efficient iterative schemes forab initiototal-energy calculations using a plane-wave basis set
• QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
• TIME-DEPENDENT DENSITY FUNCTIONAL THEORY
• Carbon under extreme conditions: Phase boundaries and electronic properties from first-principles theory
• X-ray Thomson Scattering in Warm Dense Matter without the Chihara Decomposition
• A Relativistic Equation for Bound-State Problems
• Self-Consistent Equations Including Exchange and Correlation Effects
• Nanosecond formation of diamond and lonsdaleite by shock compression of graphite
• Ab InitioFinite-Temperature Excitons
• Advanced capabilities for materials modelling with Quantum ESPRESSO
• Transformation of shock-compressed graphite to hexagonal diamond in nanoseconds
• Nonequilibrium Many-Body Theory of Quantum Systems: A Modern Introduction