Gabriel Antonius
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View article: Hydrogen absorption in intermetallic compounds from first principles
Hydrogen absorption in intermetallic compounds from first principles Open
Intermetallic compounds such as {A$_{2}$B$_{7}$} alloys are promising candidates for mobile hydrogen storage applications due to their high and reversible hydrogen absorption capacity. We compute the absorption isotherm of {Nd$_{3}$MgNi$_{…
View article: Synthesis, structural study, and Na+ migration pathways simulation of the new phase Na3Al3(AsO4)4
Synthesis, structural study, and Na+ migration pathways simulation of the new phase Na3Al3(AsO4)4 Open
Single crystals of the novel arsenate, Na3Al3(AsO4)4 have been isolated and their structure has been determined by X-ray diffraction experiment. Na3Al3(AsO4)4 crystallizes in the monoclinic space group C2/c with a = 19.837(1) Å; b = 6.448(…
View article: Electron-phonon coupling from GW perturbation theory: Practical workflow combining BerkeleyGW, ABINIT, and EPW
Electron-phonon coupling from GW perturbation theory: Practical workflow combining BerkeleyGW, ABINIT, and EPW Open
We present a workflow of practical calculations of electron-phonon (e-ph) coupling with many-electron correlation effects included using the GW perturbation theory (GWPT). This workflow combines BerkeleyGW, ABINIT, and EPW software package…
View article: Electronic transport in titanium carbide MXenes from first principles
Electronic transport in titanium carbide MXenes from first principles Open
We compute from first principles the electronic, vibrational, and transport properties of four known MXenes compound : Ti3C2, Ti3C2F2, Ti3C2(OH)2, and Ti2CF2. We study the effect of different surface terminations and monosheet thickness on…
View article: Theory of exciton-phonon coupling
Theory of exciton-phonon coupling Open
The effects of the electron-phonon interaction on optical excitations can be understood in terms of exciton-phonon coupling, and require a careful treatment in low-dimensional materials with strongly bound excitons or strong electron-hole …
View article: Band gap renormalization, carrier mobilities, and the electron-phonon self-energy in crystalline naphthalene
Band gap renormalization, carrier mobilities, and the electron-phonon self-energy in crystalline naphthalene Open
Organic molecular crystals are expected to feature appreciable electron-phonon interactions that influence their electronic properties at zero and finite temperature. Here, we report first-principles calculations and an analysis of the ele…
View article: ABINIT: Overview and focus on selected capabilities
ABINIT: Overview and focus on selected capabilities Open
abinit is probably the first electronic-structure package to have been released under an open-source license about 20 years ago. It implements density functional theory, density-functional perturbation theory (DFPT), many-body perturbation…
View article: The Abinitproject: Impact, environment and recent developments
The Abinitproject: Impact, environment and recent developments Open
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View article: Layer-Dependent Electronic Structure of Atomically Resolved Two-Dimensional Gallium Selenide Telluride
Layer-Dependent Electronic Structure of Atomically Resolved Two-Dimensional Gallium Selenide Telluride Open
Alloying two-dimensional (2D) semiconductors provides a powerful method to tune their physical properties, especially those relevant to optoelectronic applications. However, as the crystal structure becomes more complex, it becomes increas…
View article: Quasiparticles and phonon satellites in spectral functions of semiconductors and insulators: Cumulants applied to the full first-principles theory and the Fröhlich polaron
Quasiparticles and phonon satellites in spectral functions of semiconductors and insulators: Cumulants applied to the full first-principles theory and the Fröhlich polaron Open
The electron-phonon interaction causes thermal and zero-point motion shifts of electron quasiparticle (QP) energies $\epsilon_k(T)$. Other consequences of interactions, visible in angle-resolved photoemission spectroscopy (ARPES) experimen…
View article: Orbital Symmetry and the Optical Response of Single-Layer MX Monochalcogenides
Orbital Symmetry and the Optical Response of Single-Layer MX Monochalcogenides Open
We show that the absorption spectra of single-layer GaSe and GaTe in the hexagonal phase feature exciton peaks with distinct polarization selectivity. We investigate these distinct features from first-principles calculations using the GW-B…
View article: Quasiparticles and phonon satellites in spectral functions of semiconductors and insulators: Cumulants applied to full first principles theory and Fröhlich polaron
Quasiparticles and phonon satellites in spectral functions of semiconductors and insulators: Cumulants applied to full first principles theory and Fröhlich polaron Open
The electron-phonon interaction causes thermal and zero-point motion shifts of electron quasiparticle (QP) energies $ε_k(T)$. Other consequences of interactions, visible in angle-resolved photoemission spectroscopy (ARPES) experiments, are…
View article: Erratum: Temperature dependence of electronic eigenenergies in the adiabatic harmonic approximation [Phys. Rev. B <b>90</b>, 214304 (2014)]
Erratum: Temperature dependence of electronic eigenenergies in the adiabatic harmonic approximation [Phys. Rev. B <b>90</b>, 214304 (2014)] Open
Received 6 February 2017DOI:https://doi.org/10.1103/PhysRevB.95.059903©2017 American Physical SocietyPhysics Subject Headings (PhySH)Research AreasElectron-phonon couplingCondensed Matter, Materials & Applied Physics
View article: Temperature-Induced Topological Phase Transitions: Promoted versus Suppressed Nontrivial Topology
Temperature-Induced Topological Phase Transitions: Promoted versus Suppressed Nontrivial Topology Open
Contrary to previous two-band model studies which find increasing temperature would induce a topological phase transition, we show here through first-principles calculations that the opposite is also realizable, depending on the material's…
View article: Dynamical and anharmonic effects on the electron-phonon coupling and the zero-point renormalization of the electronic structure
Dynamical and anharmonic effects on the electron-phonon coupling and the zero-point renormalization of the electronic structure Open
The renormalization of the band structure at zero temperature due to electron-phonon coupling is explored in diamond, BN, LiF and MgO crystals. We implement a dynamical scheme to compute the frequency-dependent self-energy and the resultin…