相关论文: PH-NODE: A DFPT and finite displacement supercell …

Simphony is an open-source software package designed for the topological analysis of lattice vibrations based on Wannier tight-binding models. Its primary function is to classify the topology of novel materials by computing bulk and slab…

We present a comprehensive investigation of lattice dynamics in the double-helix antiferromagnet FeP by means of high-resolution time-of-flight neutron spectroscopy and ab-initio calculations. Phonons can hybridize with the magnetic…

Topological insulators are a novel class of quantum materials characterized by protected gapless surface or edge states but insulating bulk states which is due to presence of spin-orbit interactions and time-reversal symmetry. Such an…

We use the methods of topological quantum chemistry to explore the topology of phonons on time-reversal symmetric crystals with the structure of the planar honeycomb (layer group $p6/mmm$). This approach is not tied to a particular model of…

Tuning thermal transport in semiconductor nanostructures is of great significance for thermal management in information and power electronics. With excellent transport properties, such as ballistic transport, immunity to point defects and…

Understanding and predicting the thermodynamic properties of point defects in semiconductors and insulators would greatly aid in the design of novel materials and allow tuning the properties of existing ones. As a matter of fact,…

Cuprates are promising candidates for study in developing higher temperature superconductors. A thorough understanding of a material's phonon modes enables further investigation of its emergent properties, however, no complete reference of…

Studies of possible localization of phonons in nanomaterials have gained importance in recent years in the context of thermoelectricity where phonon-localization can reduce thermal conductivity, thereby improving the efficiency of…

When complex mechanisms are involved, pinpointing high-performance materials within large databases is a major challenge in materials discovery. We focus here on phonon-limited conductivities, and study 2D semiconductors doped by field…

Weyl semimetals are 3D phases of matter with topologically protected states that have remarkable macroscopic transport behaviors. As phonon dynamics and electron-phonon scattering play a critical role in the electrical and thermal…

Density Functional Theory (DFT) calculations not only allow to predict the vibrational and optical properties of solids but also to understand and disentangle the mechanisms playing a key role in the generation of coherent optical phonons.…

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…

Coupling to phonon modes is a primary mechanism of excitonic dephasing and energy loss in semiconductors. However, low-energy phonons in colloidal quantum dots and their coupling to excitons are poorly understood, since their experimental…

Experiments show that the Weyl semimetal PtBi$_2$ hosts unconventional superconductivity in its topological surface states. Hence, the material is a candidate for intrinsic topological superconductivity. Measurements indicate nodal gaps in…

The package "fhi96md" is an efficient code to perform density-functional theory total-energy calculations for materials ranging from insulators to transition metals. The package employs first-principles pseudopotentials, and a plane-wave…

Learning operators for parametric partial differential equations (PDEs) using neural networks has gained significant attention in recent years. However, standard approaches like Deep Operator Networks (DeepONets) require extensive labeled…

Topological materials provide an exclusive platform to study the dynamics of relativistic particles in table-top experiments and offer the possibility of wide-scale technological applications. ZrSiS is a newly discovered topological…

A high-frequency optical phonon mode of SrTiO3 (STO) was found to assist the high-temperature superconductivity observed recently at the interface between monolayer FeSe and STO substrate. However, the origin of this mode is not clear.…

Here we report an ultrafast optical spectroscopic study of the nodal-line semimetal ZrSiTe. Our measurements reveal that, converse to other compounds of the family, the sudden injection of electronic excitations results in a strongly…

We formulate an ab initio downfolding scheme for electron-phonon coupled systems. In this scheme, we calculate partially renormalized phonon frequencies and electron-phonon coupling, which include the screening effects of high-energy…