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Phonon dynamics, charge response and the phonon density of states are calculated for the high-temperature superconductors HgBa$_{2}$CuO$_{4}$ and Bi$_{2}$Sr$_{2}$CuO$_{6}$ within a microscopic model for the electronic density response. The…
Ab initio based accurate simulation of phonon-assisted optical spectra of semiconductors at finite temperatures remains a formidable challenge, as it requires large supercells for phonon sampling and computationally expensive high-accuracy…
If history teaches us anything, it is that the next breakthrough in superconductivity will not be the result of surveying the history of past breakthroughs, as they have almost always been a matter of serendipity resulting from undirected…
We thoroughly investigate the microscopic mechanisms of the thermal transport in orthorhombic \textit{o}-CsCu$_5$S$_3$ by integrating the first-principles-based self-consistent phonon calculations (SCP) with the linearized Wigner transport…
Quantum technology has grown out of quantum information theory and now provides a valuable tool that researchers from numerous fields can add to their toolbox of research methods. To date, various systems have been exploited to promote the…
Internal energies, enthalpies, phonon dispersion curves, and superconductivity of atomic metallic hydrogen are calculated. The (standard) use pseudopotentials in density-functional theory are compared with full (Coulomb)-potential…
The performance of silicon nano-devices at cryogenic temperatures is critical for quantum qubit control circuits and space applications. Using multi-valley Monte Carlo simulations, we investigate electron transport in Si~(110) systems. At…
Suppressing phonon propagation in nanowires is an essential goal towards achieving efficient thermoelectric devices. Recent experiments have shown unambiguously that surface roughness is a key factor that can reduce the thermal conductivity…
Structuring materials is one mechanism to influence the thermal conductivity and thus thermoelectric efficiency. In order to investigate the scattering of phonons in multilayer structures we developed a beam matching technique, which is…
Quantum sensing is a fundamental building block of modern technology that employs quantum resources and creates new opportunities for precision measurements. However, previous methods usually have a common assumption that detection noise…
Graphene exhibits extraordinary electronic and mechanical properties, and extremely high thermal conductivity. Being a very stable atomically thick membrane that can be suspended between two leads, graphene provides a perfect test platform…
Prior ultralow thermal conductivity materials are not suitable for thermoelectric applications due to the limited electronic transport in the materials. Here, we present a new class of ultralow thermal conductivity materials with…
We report an unambiguous phonon resonance effect originating from germanium nanoparticles embedded in silicon matrix. Our approach features the combination of phonon wave-packet method with atomistic dynamics and finite element method…
Tunable plasmonic resonances across the visible and near infrared spectra have provided novel ways to develop next-generation nanophotonic devices. In this study, by using optothermally controllable phase-changing material (PCM), we…
Mixed anion halide-chalcogenide materials have attracted considerable attention due to their exceptional optoelectronic properties, making them promising candidates for various applications. Among these, CuBiSeCl_2 has recently been…
High bias electrical transport characteristics of freely suspended metallic single-walled carbon nanotubes (SWNTs) are investigated at 250-400K in vacuum and various gases. Self-heating is exploited to examine the temperature dependence of…
Using a first-principles approach we calculate the acoustic electron-phonon couplings in graphene for the transverse (TA) and longitudinal (LA) acoustic phonons. Analytic forms of the coupling matrix elements valid in the long-wavelength…
A new kind of three-dimensional carbon allotropes, termed carbon honeycomb (CHC), has recently been synthesized [PRL 116, 055501 (2016)]. Based on the experimental results, a family of graphene networks are constructed, and their electronic…
Lattice thermal conductivity (LTC) is a critical parameter for thermal transport properties, playing a pivotal role in advancing thermoelectric materials and thermal management technologies. Traditional computational methods, such as…
Among all materials, mono-crystalline diamond has one of the highest measured thermal conductivities, with values above 2000 W/m/K at room temperature. This stems from momentum-conserving `normal' phonon-phonon scattering processes…