Related papers: Temperature effects on dislocation core energies i…
This paper explores the interplay between quantum nuclear motion and anharmonicity, which causes nontrivial effects on the structural and dynamical characteristics of silicene, a two-dimensional (2D) allotrope of silicon with interesting…
Thermal transport across interfaces is an important issue for microelectronics, photonics, and thermoelectric devices and has been studied both experimentally and theoretically in the past. In this paper, thermal interface resistance (1/G)…
The interstitial oxygen centers in silicon and germanium are reconsidered and compared in an analysis based on the first-principles total-energy determination of the potential-energy surface of the centers, and a calculation of their…
We explore the competition and coupling of vibrational and electronic contributions to the heat capacity of Al and Al$_3$Sc at temperatures below 50 K combining experimental calorimetry with highly converged finite temperature density…
Dislocations in crystalline materials are widely exploited to tailor the thermal conductivity of semiconductors and thermoelectrics, yet a critical gap persists: direct measurement of local thermal resistance at individual buried…
Flexoelectricity, an electromechanical coupling between strain gradient and polarization, offers a promising dimension to enrich silicon-based devices. Although the flexoelectricity of silicon is known, some fundamental aspects remain…
We investigate the role of surface plasmons in the electromagnetic Casimir effect at finite temperature, including situations out of global thermal equilibrium. The free energy is calculated analytically and expanded for different regimes…
We report on the temperature dependence of microwave-induced resistance oscillations in high-mobility two-dimensional electron systems. We find that the oscillation amplitude decays exponentially with increasing temperature, as…
Strong light-matter interactions in silicon metasurfaces give rise to photothermal nonlinearities. While the effect of this strong coupling on light has been extensively studied, its impact on matter remains largely unexplored. Here, we…
A unified approach is used to study vibrational properties of periodic systems with first-principles methods and including anharmonic effects. Our approach provides a theoretical basis for the determination of phonon-dependent quantities at…
We have developed a methodology to study the thermodynamics of order-disorder transformations in n-component substitutional alloys that combines nonequilibrium methods, which can efficiently compute free energies, with Monte Carlo…
The focus of this paper is the vanishing of the thermal expansion in certain diamond-like semiconductors. In silicon becomes zero at T = 122. K. In germanium the situation is less clear. Previous investigations show that in natural…
This paper presents a first-principles study of the Debye-Waller factor and the Debye temperature for amorphous silicon ($a$-Si) from lattice-dynamical calculations and direct molecular-dynamics simulations using density-functional theory…
We study the effect of finite temperatures and Fermion density on the effective pseudo-scalar-photon vertex induced by the triangle diagram. The manifestly covariant calculations show that when the pseudo-scalar mass is much less than the…
Dislocation nucleation is essential to our understanding of plastic deformation, ductility and mechanical strength of crystalline materials. Molecular dynamics simulation has played an important role in uncovering the fundamental mechanisms…
Molecular hydrogen in silicon has been studied by path-integral molecular dynamics simulations in the canonical ensemble. Finite-temperature properties of these point defects were analyzed in the range from 300 to 900 K. Interatomic…
We perform first-principle calculations of elemental cerium and compute its pressure-temperature phase diagram, finding good quantitative agreement with the experiments. Our calculations indicate that, while a signature of the…
The performance of low temperature detectors utilizing thermal effects is determined by their energy relaxation properties. Usually, heat transport experiments in mesoscopic structures are carried out in the steady-state, where temperature…
We study the effect of periodic, spatially uniform temperature variation on mechanical properties and structural relaxation of amorphous alloys using molecular dynamics simulations. The disordered material is modeled via a non-additive…
Hot-atoms reactions mechanisms bring about reaction rates which are several orders of magnitude higher than those expected in the case of ad-atoms which have thermalized with the surface. This paper addresses the issue of a possible…