相关论文: Lattice thermal conductivity of disordered binary …
Recent advances in transport properties measurements of disordered materials and lattice simulations, using superconducting qubits, have rekindled interest in Anderson localization, motivating our study of highly disordered quantum…
Low lattice thermal conductivity is essential for high thermoelectric performance of a material. Lattice thermal conductivity is often computed using density functional theory (DFT), typically at a high computational cost. Training machine…
Employing the linear response Kubo formalism as implemented in a fully relativistic multiple-scattering Korringa-Kohn-Rostoker Green function method a systematic first-principles study based on density-functional theory (DFT) of the…
The elastic tensor provides valuable insight into the mechanical behavior of a material with lattice strain, such as disordered binary alloys. Traditional stress-strain methods have made it possible to compute elastic constants for ordered…
The standard theoretical understanding of the lattice thermal conductivity, $\kappa_{\ell}$, of semiconductor alloys assumes that mass disorder is the most important source of phonon scattering. In contrast, we show that the hitherto…
We study heat conduction in one dimensional mass disordered harmonic and anharmonic lattices. It is found that the thermal conductivity $\kappa$ of the disordered anharmonic lattice is finite at low temperature, whereas it diverges as…
We examine the temperature dependence of thermal conductivity of one dimensional nonlinear (anharmonic) lattices with and without on-site potential. It is found from computer simulation that the heat conductivity depends on temperature via…
We derive expressions for energy flow in terms of lattice normal mode coordinates and energy transmission involving reduced group velocities. With a version of Landauer formula appropriate for lattice dynamic approach, the phonon…
The lack of computationally inexpensive and accurate ab-initio based methodologies to predict lattice thermal conductivity, without computing the anharmonic force constants or time-consuming ab-initio molecular dynamics, is one of the…
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…
The lattice thermal conductivity of the candidate thermoelectric material Mg$_3$Sb$_2$ is studied from first principles, with the inclusion of anharmonic, isotope, and boundary scattering processes, and via an accurate solution of the…
We discuss the conditions under which an anomaly occurs in conductance and localization length of Anderson model on a lattice. Using the ladder hamiltonian and analytical calculation of average conductance we find the set of resonance…
Presented here is a nanowire model, consisting of coupled elastic membranes with the purpose of investigating thermal transport in quasi-one-dimensional quantum systems. The vibrations of each elastic membrane are quantized and the flow of…
The chemical ordering transition in a binary alloy is examined using classical density functional theory for a binary mixture. The ordered lattice is assumed to be obtained from the disordered lattice by a volume change only, as in L1_2…
A general formulation is developed to study heat conduction in disordered harmonic chains with arbitrary heat baths that satisfy the fluctuation-dissipation theorem. A simple formal expression for the heat current J is obtained, from which…
High lattice thermal conductivity in half-Heusler alloys has been the major bottleneck in thermoelectric applications. Disordered half-Heusler alloys could be a plausible alternative to this predicament. In this paper, utilizing…
The lattice thermal conductivity (LTC) of ZrSe$_2$, a typical layered transition metal disulfide, has been calculated using a hybrid approach that combines force field molecular dynamics (MD) simulation and Boltzmann transport equation…
The degenerate free Fermi gas coupled to a random potential is used to compute a.c. conductivity in various dimensions. We first formally diagonalise the hamiltonian using an appropriate basis that is a functional of the disorder potential.…
An analytic solution to a stationary heat conduction problem in 2D unbounded doubly periodic composite materials with temperature dependent conductivities of their components is given. Corresponding nonlinear boundary value problem is…
The temperature dependence of the transport properties of the metallic phase of a frustrated Hubbard model on the hypercubic lattice at half-filling are calculated. Dynamical mean-field theory, which maps the Hubbard model onto a single…