相关论文: Simphony: A full tight-binding package for lattice…
Knowledge of lattice anharmonicity is essential to elucidate distinctive thermal properties in crystalline solids. Yet, accurate \textit{ab initio} investigations of lattice anharmonicity encounter difficulties owing to the cumbersome…
This work provides the community with an easily executable open-source Python package designed to automize the evaluation of Interfacial Phonons (InterPhon). Its strategy of arbitrarily defining the interfacial region and periodicity…
As the length-scales of materials decrease, heterogeneities associated with interfaces approach the importance of the surrounding materials. Emergent electronic and magnetic interface properties in superlattices have been studied…
Phonons are ubiquitous quasiparticles in solid state systems describing the quantized vibrations of a crystal lattice. Phonons play a central role in a wide range of physical phenomena, from transport to symmetry-breaking orders, such as…
Spin-phonon coupling is the main drive of spin relaxation and decoherence in solid-state semiconductors at finite temperature. Controlling this interaction is a central problem for many disciplines, ranging from magnetic resonance to…
We present WOFRY (Wave Optics FRamework in pYthon), a specialized toolbox designed for wave optics modeling, with particular emphasis on partial coherence. This package is tailored to assist synchrotron scientists and engineers in the…
Anharmonic lattice vibrations play a key role in many physical phenomena. They govern the heat conductivity of solids, strongly affect the phonon spectra, play a prominent role in soft mode phase transitions, allow ultrafast engineering of…
Robustness against small perturbations is a crucial feature of topological properties. This robustness is both a source of theoretical interest and a drive for technological applications, but presents a challenge when looking for new…
Signals can be interpreted as composed of a rapidly varying component modulated by a slower varying envelope. Identifying this envelope is an essential operation in signal processing, with applications in areas ranging from seismology to…
The topological physics has been extensively studied in different kinds of bosonic and fermionic systems, ranging from artificial structures to natural materials. However, the coexistence of topological phonon and electron in one single…
We investigate the interplay of band structure topology and localization properties of Wannier functions. To this end, we extend a recently proposed compressed sensing based paradigm for the search for maximally localized Wannier functions…
We present TopoTB, a software package written in the Mathematica language, designed to compute electronic structures, topological properties, and phase diagrams based on tight-binding models. TopoTB is user-friendly, with an interactive…
The occurrence of thermal transport phenomena is widespread, exerting a pivotal influence on the functionality of diverse electronic and thermo-electric energy-conversion devices. The traditional first-principles theory governing the…
The ordering of magnetic or electric dipoles leading to real-space topological structures is at the forefront of materials research as their quantum mechanical nature often lends itself to emergent properties. Atomic lattice vibrations…
The intense theoretical and experimental interest in topological insulators and semimetals has established band structure topology as a fundamental material property. Consequently, identifying band topologies has become an important, but…
Measuring the Hamiltonian of dipolar coupled spin systems is usually a difficult task due to the high complexity of their spectra. Currently, molecules with unknown geometrical structure and low symmetry are extremely tedious or impossible…
The tremendous challenge of comparing our theoretical models with the gravitational-wave observations in the new era of multimessenger astronomy requires accurate and fast numerical simulations of complicated physical systems described by…
Spectropolarimetry, the observation of polarization and intensity as a function of wavelength, is a powerful tool in stellar astrophysics. It is particularly useful for characterizing stars and circumstellar material, and for tracing the…
Exploring the topological physics of phonons is fundamentally important for understanding various practical applications. Here, we present a density-functional perturbation theory and finite displacement supercell based Python 3 software…
EPIq (Electron-Phonon wannier Interpolation over k and q-points) is an open-source software for the calculation of electron-phonon interaction related properties from first principles.Acting as a post-processing tool for a…