Related papers: Brillouin zone unfolding method for effective phon…
We introduce BinPo, an open-source Python code to compute electronic properties of two-dimensional electron systems. Its usage is focused on the ABO$_3$ perovskite structure based systems, such as SrTiO$_3$ and KTaO$_3$, because of their…
Phonons play a key role in the physical properties of materials, and have long been a topic of study in physics. While the effects of phonons had historically been considered to be a hindrance, modern research has shown that phonons can be…
We present a machine learning (ML) method for efficient computation of vibrational thermal expectation values of physical properties from first principles. Our approach is based on the non-perturbative frozen phonon formulation in which…
Phonon Boltzmann transport equation (BTE) is an important tool for studying the nanoscale thermal transport. Because phonons have a large spread in their properties, the non-gray (i.e. considering different phonon bands) phonon BTE is…
Variational quantum algorithms offer a promising framework for solving eigenvalue problems on near-term quantum hardware, yet their applicability beyond electronic structure calculations remains relatively unexplored. In this work, we…
In this work we study the symmetry properties of electrons and phonons in graphene systems as function of the number of layers. We derive the selection rules for the electron-radiation and for the electron-phonon interactions at all points…
Tuning the opto-electronic properties through alloying is essential for semiconductor technology. Currently, mostly isovalent and isostructural alloys are used (e.g., group-IV and III-V), but a vast and unexplored space of novel functional…
We used angle-resolved Brillouin-Mandelstam light-scattering spectroscopy to monitor surface and bulk acoustic phonons in diamond along the <100> and <110> crystallographic directions across a temperature range from 10 K to 300 K. The…
Strong acousto-optic interaction in silicon-based waveguides generally requires releasing of the silicon core to avoid mechanical leakage into the underlying silica substrate. This complicates fabrication, limits thermalization, reduces the…
Anomalous thermal expansion behaviour of several open frame-work compounds has been extensively investigated using the techniques of inelastic neutron scattering and lattice dynamics. These compounds involve increasing level of structural…
We report ab initio calculations of the electronic band structure, the corresponding optical spectra, and the phonon dispersion relations of trigonal alpha-HgS (cinnabar). The calculated dielectric functions are compared with unpublished…
The electronic properties of the twisted InSe bilayer are studied by large-scale density functional theory. Spectral Function Unfolding reveals that the electronic structure of the twisted system can be described in terms of a combination…
We investigate the temporal evolution of the electronic states at the bismuth (111) surface by means of time and angle resolved photoelectron spectroscopy. The binding energy of bulk-like bands oscillates with the frequency of the $A_{1g}$…
Moving beyond traditional 2D materials is now desirable to have switching capabilities (e.g., transistors). Here we propose using borophene because, as we will show in this letter, obtaining regions of the electronic bandstructure which act…
The electronic structure of condensed matter can be significantly affected by the electron-phonon interaction, leading to important phenomena such as electrical resistance, superconductivity or the formation of polarons. This interaction is…
We theoretically investigated phonon dispersion in AA-stacked, AB-stacked and twisted bilayer graphene with various rotation angles. The calculations were performed using the Born-von-Karman model for the intra-layer atomic interactions and…
Solid state physics deals with systems composed of atoms with strongly bound electrons. The tunneling probability of each electron is determined by interactions that typically extend to neighboring sites, as their corresponding wave…
We demonstrate the use of the micro-Brillouin light scattering (micro-BLS) technique as a local temperature sensor for magnons in a Permalloy thin film and phonons in the glass substrate. A systematic shift in the frequencies of two…
We report the observation of low-frequency modes in the Raman spectra of thin-film superlattices of the high-temperature superconductor YBa$ _{2} $Cu$ _{3} $O$ _{7-\delta} $ and various manganite perovskites. Our study shows that these…
We present a general harmonic theory for the temperature dependence of phonon-renormalized properties of solids. Firstly, we formulate a perturbation theory in phonon-phonon interactions to calculate the phonon renormalization of physical…