Related papers: Disordered Crystals from First Principles II: Tran…
The simplest statistical-mechanical model of crystalline formation (or alloy formation) that includes electronic degrees of freedom is solved exactly in the limit of large spatial dimensions and infinite interaction strength. The solutions…
We report an order-N approach to compute the Kubo Hall conductivity for disorderd two-dimensional systems reaching tens of millions of orbitals, and realistic values of the applied external magnetic fields (as low as a few Tesla). A…
The temperature-dependent diffusion coefficients of interstitial helium atom in $\alpha$-Ti are predicted using the transition state theory. The microscopic parameters in the pre-factor and activation energy of the impurity diffusion…
We calculate the temperature dependence of the transport properties of heavy-fermion systems such as resistivity, optical conductivity, thermoelectric power, the electronic part of the thermal conductivity, and the "figure of merit." The…
A first-principles approach based on Density Functional Theory and Non-Equilibrium Green's functions is used to study the molecular transport system consisting of benzenedithiolate connected with monoatomic gold and platinum electrodes.…
Disorder in quantum many-body systems can drive transitions between ergodic and non-ergodic phases, yet the nature--and even the existence--of these transitions remains intensely debated. Using a two-dimensional array of superconducting…
We numerically study the dynamics of cold atoms in a two-dimensional disordered potential. We consider an anisotropic speckle potential and focus on the classical regime, which is relevant to some recent experiments. First, we study the…
Discrete models of dislocations in cubic crystal lattices having one or two atoms per unit cell are proposed. These models have the standard linear anisotropic elasticity as their continuum limit and their main ingredients are the elastic…
Using molecular dynamics we investigate the thermodynamics, dynamics and structure of 250 diatomic molecules interacting by a core-softened potential. This system exhibits thermodynamics, dynamics and structural anomalies: a maximum in…
The general theory for quantum simulation of cubic semiconductor n-MOSFETs is presented within the effective mass equation approach. The full three-dimensional transport problem is described in terms of coupled transverse subband modes…
Transport through two quantum dots laterally embedded in Aharonov-Bohm interferometry with infinite intradot and arbitrary interdot Coulomb repulsion is analyzed in the weak coupling and Coulomb blockade regime. By employing the modified…
Transport properties of permalloy doped with V, Co, Pt, and Au are explored via ab-initio calculations. The Kubo-Bastin formula is evaluated within the fully relativistic Korringa-Kohn-Rostoker Green function formalism. Finite temperature…
A new diagrammatic quantum Monte Carlo approach is proposed to deal with the imaginary time propagator involving both dynamic disorder (i.e., electron-phonon interactions) and static disorder of local or nonlocal nature in a unified and…
The study explores perpendicular transport through macroscopically inhomogeneous three-dimensional disordered conductors using mesoscopic methods (real-space Green function technique in a two-probe measuring geometry). The nanoscale samples…
Thermal and other transport coefficients were recently shown to be largely independent of the microscopic representation of the energy (current) densities or, more generally, of the relevant conserved densities/currents. In this paper we…
Amorphous alumina is employed ubiquitously as a high-dielectric-constant material in electronics, and its thermal-transport properties are of key relevance for heat management in electronic chips and devices. Experiments show that the…
We calculate the conductance as a function of temperature $G(T)$ through Au monoatomic chains containing one Co atom as a magnetic impurity, and connected to two conducting leads with a 4-fold symmetry axis. Using the information derived…
Thermoelectric effects, measured by the Seebeck coefficients, refer to the phenomena in which a temperature difference or gradient imposed across a thermoelectric material induces an electrical potential difference or gradient, and vice…
First-principles based modeling on phonon dynamics and transport using density functional theory and Boltzmann transport equation has proven powerful in predicting thermal conductivity of crystalline materials, but it remains unfeasible for…
Conventional methods to calculate the thermodynamics of crystals evaluate the harmonic phonon spectra and therefore do not work in frequent and important situations where the crystal structure is unstable in the harmonic approximation, such…