相关论文: Structures and finite-temperature abundances of de…

The non-extensive self-consistent theory describing the thermodynamics of hadronic systems at high temperatures is used to derive some thermodynamical quantities, as pressure, entropy, speed of sound and trace-anomaly. The calculations are…

The presence of defects in solids formed by active particles breaks their discrete translational symmetry. As a consequence, many of their properties become space-dependent and different from those characterizing perfectly ordered…

Amorphous aluminum oxide Al$_2$O$_3$ (a-Al$_2$O$_3$) layers grown by various deposition techniques contain a significant density of negative charges. In spite of several experimental and theoretical studies, the origin of these charges…

We employed first-principles calculations to investigate the thermoelectric transport properties of the compound As$_2$Se$_3$. Early experiments and calculations have indicated that these properties are controlled by a kind of native defect…

Here, we investigate the following key prediction of a thermodynamical model that interrelates the defect parameters with the bulk elastic and expansivity data: for various defect processes in a given matrix material, a proportionality…

Lattice anharmonicity is thought to strongly affect vacancy concentrations in metals at high temperatures. It is however non-trivial to account for this effect directly using density functional theory (DFT). Here we develop a deep neural…

Defective chalcopyrites have recently emerged as promising thermoelectric materials because their ordered intrinsic vacancies can profoundly reshape both lattice dynamics and electronic structure. Here, we present a comprehensive…

An analysis of the dynamics is performed, of exactly solvable models for fragile and strong glasses, exploiting the partitioning of the free energy landscape in inherent structures. The results are compared with the exact solution of the…

In hot dense plasmas of intermediate or high-Z elements in the state of local thermodynamic equilibrium, the number of electronic configurations contributing to key macroscopic quantities such as the spectral opacity and equation of state,…

We present a finite-temperature density functional theory investigation of the nonequilibrium transient electronic structure of warm dense Li, Al, Cu, and Au created by laser excitation. Photons excite electrons either from the inner shell…

The structural stability, electronic properties and NH$_3$ adsorption properties of pristine, Ti, Zr and F substituted $\alpha$-MoO$_3$ nanostructures are successfully studied using density functional theory with B3LYP/LanL2DZ basis set.…

We present a quantitative description of the thermodynamics in a supercooled binary Lennard Jones liquid via the evaluation of the degeneracy of the inherent structures, i.e. of the number of potential energy basins in configuration space.…

The thermodynamic definition of entropy can be extended to nonequilibrium systems based on its relation to information. To apply this definition in practice requires access to the physical system's microstates, which may be prohibitively…

The effective mass of charge carriers is a fundamental descriptor of the electronic structure of materials, and can be used to assess performance in electronics applications, or to screen for thermoelectrics and transparent conductors.…

Using extensive Monte Carlo simulations, we test the hypothesis that the density of corresponding topological defects has an universal value at the temperature of a continuous phase transition. We consider several simple two-dimensional…

Topological defects are ubiquitous from solid state physics to cosmology, where they drive phase transitions by proliferating as domain walls, monopoles or vortices. As quantum excitations, they often display fractional charge and anyonic…

We study the finite temperature properties of two-component fermionic atoms trapped in a two-dimensional optical lattice. We apply the self-energy functional approach to the two-dimensional Hubbard model with a harmonic trapping potential,…

Defects are a ubiquitous feature of ordered media. They have certain universal features, independent of the underlying physical system, reflecting their topological origins. While the topological properties of defects are robust, they…

Interstitials and vacancies in the Abrikosov phase of clean Type II superconductors are line imperfections, which cannot extend across macroscopic equilibrated samples at low temperatures. We argue that the entropy associated with line…

We present here a fully first-principles method for predicting the atomic structure of interfaces. Our method is based on the {\it ab initio} random structure searching (AIRSS) approach, applied here to treat two dimensional defects. The…