相关论文: Disordered Crystals from First Principles II: Tran…
We explore the charge transport mechanism in organic semiconductors based on a model that accounts for the thermal intermolecular disorder at work in pure crystalline compounds, as well as extrinsic sources of disorder that are present in…
In recent years, predictive computational modeling has become a cornerstone for the study of fundamental electronic, optical, and thermal properties in complex forms of condensed matter, including Dirac and topological materials. The…
In this work, we present an atomistic first-principles framework for modeling the low-temperature electronic and transport properties of disordered two-dimensional (2D) materials with randomly distributed point defects (impurities). The…
Using Kubo's linear response theory, we derive expressions for the frequency-dependent electrical conductivity (Kubo-Greenwood formula), thermopower, and thermal conductivity in a strongly correlated electron system. These are evaluated…
We study how the intrinsic anomalous Hall conductivity is modified in two-dimensional crystals with broken time-reversal symmetry due to weak inhomogeneity of the applied electric field. Focusing on a clean noninteracting two-band system…
Accurate determination of carrier transport properties in two-dimensional (2D) materials is critical for designing high-performance nano-electronic devices and quantum information platforms. While first-principles calculations effectively…
We show how temperature-induced disorder can be combined in a direct way with first-principles scattering theory to study diffusive transport in real materials. Excellent (good) agreement with experiment is found for the resistivity of Cu,…
We study classical lattice simulations of theories of electrodynamics coupled to charged matter at finite temperature, interpreting them using the higher-form symmetry formulation of magnetohydrodynamics (MHD). We compute transport…
Electronic structure calculations were carried out on the compound GdBaCo$_2$O$_{5.5}$. The electronic structure variation with a change in the spin state of the Co$^{3+}$ ion in an octahedral environment has been studied. All the…
Using first principles molecular dynamics simulations, we have determined the threshold displacement energies and the associated created defects in cubic silicon carbide. Contrary to previous studies using classical molecular dynamics, we…
Transport properties of disordered electron system can be characterized by the conductance, Lyapunov exponent, or level spacing. Two additional parameters, $K_{11}$ and $\gamma $ were introduced recently which measure the non-homogeneity of…
We analytically study the time evolution of the expectation values of observables in periodically kicked many-body quantum systems. Starting from an initial state, we compute both the transient and the long-time properties of the…
We demonstrate the practical feasibility of calculating transport coefficients such as the viscosity of liquids completely from first principles using the Green-Kubo relations. Results presented for liquid aluminum are shown to have a…
Impressive advances in the field of molecular spintronics allow one to study electron transport through individual magnetic molecules embedded between metallic leads in the purely quantum regime of single electron tunneling. Besides…
The non-commutative theory of charge transport in mesoscopic aperiodic systems under magnetic fields, developed by Bellissard, Shulz-Baldes and collaborators in the 90's, is complemented with a practical numerical implementation. The…
We develop a mathematical framework allowing to study anomalous transport in homogeneous solids. The main tools characterizing the anomalous transport properties are spectral and diffusion exponents associated to the covariant Hamiltonians…
We present a computational method to quantitatively describe the linear-response conductance of nanoscale devices in the Kondo regime. This method relies on a projection scheme to extract an Anderson impurity model from the results of…
This work is devoted to the investigation of transport and optical properties of liquid aluminum in the two-temperature case. At first optical properties, static electrical and thermal conductivities were obtained in the \textit{ab initio}…
This is the first part of a general description in terms of mass transport for time-evolving interacting particles systems, at a mesoscopic level. Beyond kinetic theory, our framework naturally applies in biology, computer vision, and…
This work covers an ab initio calculation of thermodynamic, transport, and optical properties of plastics of the effective composition CH$_2$ at density 0.954 g/cm$^3$ in the temperature range from 5 kK up to 100 kK. The calculation is…