相关论文: Disordered Crystals from First Principles II: Tran…
We propose a non-perturbative $ab$ $initio$ approach to calculate the electrical conductivity of a liquid metal. Our approach is based on the Kubo formula and the theory of electron-phonon coupling (EPC), and unlike the conventional…
The vibrational entropy of a solid at finite temperature is investigated from the perspective of information theory. Ab initio molecular dynamics (AIMD) simulations generate ensembles of atomic configurations at finite temperature from…
First principles calculations have given a new insight into the energies of point defects in many different materials, information which cannot be readily obtained from experiment. Most such calculation are done at zero Kelvin, with the…
Transport in molecular electronic devices is different from that in semiconductor mesoscopic devices in two important aspects: (1) the effect of the electronic structure and (2) the effect of the interface to the external contact. A…
In both research and textbook literature one often finds two ``different'' Kubo formulas for the zero-temperature conductance of a non-interacting Fermi system. They contain a trace of the product of velocity operators and single-particle…
We develop a first-principles procedure for the individual evaluation of the intrinsic, side-jump, and skew-scattering contributions to the anomalous Hall conductivity $\sigma_{xy}$. This method is based on the different microscopic…
Transport coefficients in non-conformal second-order hydrodynamics can be classified as either dynamical or thermodynamical. We derive Kubo formuale for the thermodynamical coefficients and compute them at leading perturbative order in a…
We present a review of some results concerning electronic transport properties of quasicrystals. After a short introduction to the basic concepts of quasiperiodicity, we consider the experimental transport properties of electrical…
We study the non-equilibrium transport properties of fully (exactly) screened Kondo quantum dots subject to a finite bias voltage or a finite temperature. Firstly, we calculate the Fermi-liquid coefficients of the conductance for models…
We investigate quantum transport in micrometer-sized single crystals of Bi$_4$Br$_4$, a material predicted to be a second-order topological insulator. 1D topological states with long phase coherence times are revealed via the modulation of…
We present a semianalytical theory for exciton transport in organic molecular crystals interacting strongly with a single cavity mode. Based on the Holstein-Tavis-Cummings model and the Kubo formula, we derive an exciton mobility expression…
We present a fast and stable numerical technique to obtain the self-energy terms of electrodes for first-principles electron-transport calculations. Although first-principles calculations based on the real-space finite-difference method are…
Accurate prediction of the thermal and electrical conductivities of materials under extremely high temperatures is essential in high-energy-density physics. These properties govern processes such as stellar core dynamics, planetary magnetic…
Using analytic and numerical methods, we study a $2d$ Hamiltonian model of interacting particles carrying ferro-magnetically coupled continuous spins which are also locally coupled to their own velocities. This model has been characterised…
At low temperature T, a significant difference between the behavior of crystals on the one hand and disordered solids on the other is seen: sufficiently strong disorder can give rise to a transition of the transport properties from…
In this Chapter, we present recent theoretical developments on the finite temperature transport of one dimensional electronic and magnetic quantum systems as described by a variety of prototype models. In particular, we discuss the…
A method is presented to calculate from first principles the higher-order elastic constants of a solid material. The method relies on finite strain deformations, a density functional theory approach to calculate the Cauchy stress tensor,…
We revisit a phenomenological model of fermions coupled to fluctuating bosons that emerges from finite-momentum particle-particle pairs for describing the strange metal phase in the cuprates. The incoherent bosons dominate the transport…
The calculation of free energies from first principles in materials is a formidable task which enables the prediction of phase stability with high accuracy; these calculations are complicated in magnetic materials by the interplay of…
Recent advances regarding the interplay between ab initio calculations and metrology are reviewed, with particular emphasis on gas-based techniques used for temperature and pressure measurements. Since roughly 2010, several thermophysical…