Publication
Automated all-functionals infrared and Raman spectra
Related publications (96)
Metasurface-Enhanced Infrared Spectroscopy: An Abundance of Materials and Functionalities
Hatice Altug, Felix Ulrich Richter, Andreas Tittl, Aurélian Michel John-Herpin
Infrared spectroscopy provides unique information on the composition and dynamics of biochemical systems by resolving the characteristic absorption fingerprints of their constituent molecules. Based on this inherent chemical specificity and the capability ...
WILEY-V C H VERLAG GMBH2022Dielectric Metasurfaces Enabling Advanced Optical Biosensors
Hatice Altug, Aleksandrs Leitis, Ming-Lun Tseng
Dielectric metasurfaces have emerged as a powerful platform for novel optical biosensors. Due to their low optical loss and strong light-matter interaction, they demonstrate several exotic optical properties, including sharp resonances, strong nearfield en ...
AMER CHEMICAL SOC2021Self-consistent Hubbard parameters from density-functional perturbation theory in the ultrasoft and projector-augmented wave formulations
Nicola Marzari, Iurii Timrov, Matteo Cococcioni
The self-consistent evaluation of Hubbard parameters using linear-response theory is crucial for quantitatively predictive calculations based on Hubbard-corrected density-functional theory. Here, we extend a recently introduced approach based on density-fu ...
AMER PHYSICAL SOC2021Shear and Breathing Modes of Layered Materials
Nicola Marzari, Giovanni Pizzi, Marco Gibertini
Layered materials (LMs), such as graphite, hexagonal boron nitride, and transition-metal dichalcogenides, are at the center of an ever-increasing research effort, due to their scientific and technological relevance. Raman and infrared spectroscopies are ac ...
AMER CHEMICAL SOC2021Physics of optically driven nanojunctions
Recent years have seen spectacular developments in the domain of nano-optics.
Alongside the well-known techniques of super-resolution microscopy progress
in nanofabrication has enabled important improvements in the fields
of optical imaging and spectros ...
EPFL2020First-principles calculations of charge carrier mobility and conductivity in bulk semiconductors and two-dimensional materials
Samuel Poncé, Feliciano Giustino
One of the fundamental properties of semiconductors is their ability to support highly tunable electric currents in the presence of electric fields or carrier concentration gradients. These properties are described by transport coefficients such as electro ...
IOP PUBLISHING LTD2020Molecular Platform for Frequency Upconversion at the Single-Photon Level
Tobias Kippenberg, Christophe Marcel Georges Galland
Direct detection of single photons at wavelengths beyond 2 mu m under ambient conditions remains an outstanding technological challenge. One promising approach is frequency upconversion into the visible (VIS) or near-infrared (NIR) domain, where single-pho ...
2020Pulay forces in density-functional theory with extended Hubbard functionals: From nonorthogonalized to orthogonalized manifolds
Nicola Marzari, Iurii Timrov, Matteo Cococcioni, Francesco Aquilante, Luca Binci
We present a derivation of the exact expression for Pulay forces in density-functional theory calculations augmented with extended Hubbard functionals and arising from the use of orthogonalized atomic orbitals as projectors for the Hubbard manifold. The de ...
AMER PHYSICAL SOC2020Accurate optical spectra through time-dependent density functional theory based on screening-dependent hybrid functionals
Alfredo Pasquarello, Aleksei Tal
We investigate optical absorption spectra obtained through time-dependent density functional theory (TD-DFT) based on nonempirical hybrid functionals that are designed to correctly reproduce the dielectric function. The comparison with state-of-the-art GW ...
AMER PHYSICAL SOC2020Bulk and Surface Electronic Structure of the Dual-Topology Semimetal Pt2HgSe3
Nicola Marzari, Marco Gibertini, Antimo Marrazzo
We report high-resolution angle-resolved photoemission measurements on single crystals of Pt2HgSe3 grown by high-pressure synthesis. Our data reveal a gapped Dirac nodal line whose (001) projection separates the surface Brillouin zone in topological and tr ...
AMER PHYSICAL SOC2020