Related papers: Primitive to conventional geometry projection for …
Hydrodynamic phonon transport was recently predicted as an important regime for phonon transport in graphitic materials. Many of past studies on hydrodynamic phonon transport have focused on the cases where the hydrodynamic regime…
Present calculations of electrical transport properties of materials require evaluations of electron-phonon coupling constants on dense predefined grids of electron and phonon momenta and performing the sums over these momenta. In this…
Understanding the influence of phonon-mediated processes on grazing-incidence fast atom diffraction (GIFAD) patterns is relevant for its use as a surface analysis technique. In this work, we apply the Phonon-Surface Initial Value…
Understanding heat transport in organic semiconductors is of fundamental and practical relevance. Therefore, we study the lattice thermal conductivities of a series of (oligo)acenes, where an increasing number of rings per molecule leads to…
Using a full dispersion description of phonons, the thermal conductivities of bulk Si and Bi2Te3 are evaluated using a Landauer approach and related to the conventional approach based on the Boltzmann transport equation. A procedure to…
A detailed description of a method for calculating static linear-response functions in the problem of lattice dynamics is presented. The method is based on density functional theory and it uses linear muffin-tin orbitals as a basis for…
We probe the accuracy limit of {\it ab initio} calculations of carrier mobilities in semiconductors, within the framework of the Boltzmann transport equation. By focusing on the paradigmatic case of silicon, we show that fully predictive…
Understanding heat conduction in defective silicon is crucial for electronics and thermoelectrics. Conventional understanding relies on phonon gas picture, treating defects as scattering centers that reduce phonon lifetimes without altering…
We study a phononic crystal interacting with an artificial atom { a superconducting quantum system { in the quantum regime. The phononic crystal is made of a long lattice of narrow metallic stripes on a quatz surface. The artificial atom in…
The long-wavelength behavior of vibrational modes plays a central role in carrier transport, phonon-assisted optical properties, superconductivity, and thermomechanical and thermoelectric properties of materials. Here, we present general…
The major obstacle in the design of materials with low lattice thermal conductivity is the difficulty in efficiently scattering phonons across the entire frequency spectrum. Using first principles calculations, we show that driving PbTe…
In this work, we use a combination of first-principles calculations under the density functional theory framework and heat transport simulations using the atomistic Green's function (AGF) method to quantitatively predict the contribution of…
A non-perturbative algebraic theory of lattice Boltzmann method is developed based on a symmetry of a product. It involves three steps: (i) Derivation of admissible lattices in one spatial dimension through a matching condition which…
Alloying is widely used as a means to fine-tune the properties of thermoelectric materials by reducing the lattice thermal conductivity. However, the effects of compositional variation on the lattice dynamics of alloy systems are not well…
Heat transport at nanoscales in semiconductors is investigated with a statistical method. The Boltzmann Transport Equation (BTE) which characterize phonons motion and interaction within the crystal lattice has been simulated with a Monte…
We have surveyed the in-plane transport properties of the graphene twist bilayer using (i) a low-energy effective Hamiltonian for the underlying electronic structure, (ii) an isotropic elastic phonon model, and (iii) the linear Boltzmann…
In this work, we investigate the microscopic mechanisms of anharmonic lattice dynamics and thermal transport in lead-free halide double perovskite Cs2AgBiBr6 from first principles. We combine self-consistent phonon calculations with bubble…
Recent advances in 2D materials featuring nonzero Berry curvature have inspired extensions of the Wigner crystallization paradigm. This paper derives a low-energy effective theory for such quantum crystals, including the anomalous Hall…
Possible variations in the dynamical behaviour of LiYF$_{4}$ due to its structural changes following several pressure-induced phase transitions are examined by making use of the complementary techniques of quasi-harmonic lattice dynamics…
This article discusses quantum fluctuation properties of a crystal lattice, and in particular, phonon squeezed states. Squeezed states of phonons allow a reduction in the quantum fluctuations of the atomic displacements to below the…