相关论文: Engineering Phonons in Compositionally Complex Car…
To explore the thermal and thermoelectric potential of 2D materials, we study the h-NbN monolayer, which lacks mirror symmetry and features a large acoustic-optical phonon gap and quadratic flexural mode. First-principles calculations and…
It has been argued that stanene has lowest lattice thermal conductivity among 2D group-IV materials because of largest atomic mass, weakest interatomic bonding, and enhanced ZA phonon scattering due to the breaking of an out-of-plane…
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…
With the rapid advances in the development of nanotechnology, nowadays, the sizes of elementary unit, i.e. transistor, of micro- and nanoelectronic devices are well deep into nanoscale. For the pursuit of cheaper and faster nanoscale…
Recently colossal positive volume thermal expansion has been found in the framework compounds Ag3Co(CN)6 and Ag3Fe(CN)6. Phonon spectra have been measured using the inelastic neutron scattering technique as a function of temperature and…
Declining the lattice thermal conductivity in graphene is essential for its thermoelectric applications. In high electron density systems, scatterings of phonons by electrons are no less than the phonon scatterings by other phonons. With…
We propose a method to engineer the phonon thermal transport properties of low dimensional systems. The method relies on introducing a predetermined combination of molecular adsorbates, which give rise to antiresonances at frequencies…
Higher-order phonon scatterings beyond fourth order remain largely unexplored despite their potential importance in strongly anharmonic materials at elevated temperatures. We develop a theoretical formalism for first-principles calculation…
We report a new approach to the thermal conductivity manipulation -- substrate coupling. Generally, the phonon scattering with substrates can decrease the thermal conductivity, as observed in recent experiments. However, we find that at…
Chemical doping is one of the most important strategies for tuning electrical properties of semiconductors, particularly thermoelectric materials. Generally, the main role of chemical doping lies in optimizing the carrier concentration, but…
We show how the coupling between the phonons and electrons in a strongly correlated metal can result in phonon frequencies which have a non-monotonic temperature dependence. Dynamical mean-field theory is used to study the Hubbard-Holstein…
Using femtosecond pump-probe spectroscopy with pulse shaping techniques, one can generate and detect coherent phonons in chirality-specific semiconducting single-walled carbon nanotubes. The signals are resonantly enhanced when the pump…
We critically reexamine the superconducting properties of rock-salt transition-metal carbides (TMCs), often regarded as textbook conventional superconductors, combining first-principles electron-phonon calculations with variable-composition…
The in-plane acoustic phonon scattering in graphene is solved by considering fully inelastic acoustic phonon scatterings in two-dimensional (2D) Dirac materials for large range of temperature ($T$) and chemical potential ($\mu$). Rigorous…
Understanding phonon and charge propagation in superconducting devices plays an important role in both performing low-threshold dark matter searches and limiting correlated errors in superconducting qubits. The Geant4 Condensed Matter…
It is well known that conventional harmonic lattice dynamics cannot be applied to energetically unstable crystals at 0 K, such as high temperature body centered cubic (BCC) phase of crystalline Zr. Predicting phonon spectra at finite…
Within the framework of the unified theory thermal transport model, the competing contributions of coherent and incoherent terms create a trade-off relationship, posing substantial challenges to achieving a reduction in overall $\rm…
In this work, using the scattering matrix method, we have investigated the transmission coefficients and the thermal conductivity in a double-bend waveguide structure. The transmission coefficients show strong resonances due to the…
The concept of coherence is one of the fundamental phenomena in electronics and optics. In addition to electron and photon, phonon, is another important energy and information carrier in nature. Without any doubt, exploration of the phonon…
Understanding and simulating the thermodynamic and dynamical properties of materials affected by strong ionic anharmonicity is a central challenge in material science. Much interest is in material displaying critical displacive behaviour,…