相关论文: Melting Si: beyond density functional theory

In this letter, we report the measurement of the coefficient of thermal expansion (CTE) of single-crystal silicon from 655 mK to 16 K using an ultra-stable laser based on a single-crystal silicon Fabry-Perot cavity. Below 1 K temperatures,…

Micro- and nanothermometry enable precise temperature monitoring and control at the micro- and nanoscale, and have become essential diagnostic tools in applications ranging from high-power microelectronics to biosensing and nanomedicine.…

Under heating, $\alpha$-AlF$_3$ undergoes a structural phase transition from rhombohedral to cubic at temperature $T$ around 730 K. The density functional method is used to examine the $T$=0 energy surface in the structural parameter space,…

The thermal mass spectra of scalar and pseudo scalar mesons are studied in an IR-improved soft-wall AdS/QCD model. The Reissner-Nordstrom AdS black hole metric is introduced to describe both the finite temperature and density effects. The…

We report on the scintillation characterization of a 1 cm^3 CsI(Tl) crystal coupled to a 6 x 6 mm^2 SiPM read out with a custom transimpedance amplifier at cryogenic temperatures. The crystal was prepared with optical-grade surfaces and…

We present progress towards a planned experiment on atomic tunneling of ultra-cold Rb atoms. As a first step in this experiment we present a realization of an improved form of "delta-kick cooling." By application of a pulsed magnetic field,…

We use the linear sigma model with quarks to locate the critical end point in the effective QCD phase diagram accounting for fluctuations in temperature and quark chemical potential. For this purpose, we use the non-equilibrium formalism…

Direct observation of temperature dependence of individual bands of semiconductors for a wide temperature region is not straightforward, in particular. However, this fundamental property is a prerequisite in understanding the…

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…

The melting and crystallization of Al50Ni50} are studied by means of molecular dynamics computer simulations, using a potential of the embedded atom type to model the interactions between the particles. Systems in a slab geometry are…

We consider an AdS/QCD model at finite temperature with a dilaton field that we call thermal because, in addition to depending on the holographic coordinate, it also depends on temperature. We study two thermal dilatons in this work such…

Using harmonic and anharmonic force constants extracted from density-functional calculations within a supercell, we have developed a relatively simple but general method to compute thermodynamic and thermal properties of any crystal. First,…

We find that at intermediate temperatures, the metallic temperature dependence of the conductivity \sigma(T) of 2D electrons in silicon is described well by a recent interaction-based theory of Zala et al. (Phys. Rev. B 64, 214204 (2001)).…

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 report the melting temperature of free-standing silicene by carrying out molecular dynamics (MD) simulation experiments using optimzed Stillinger-Weber (SW) potential by Zhang {\it et al.}. The melting scenario of a free-standing…

The main effect of radiation damage in a Silicon-Photolumtiplier (SiPM) is a dramatic increase in the dark current. The power dissipated, if not properly cooled, heats the SiPM, whose performance parameters depend on temperature. Heating…

We extend the capabilities of correlation energy functionals based on the adiabatic-connection fluctuation-dissipation theorem by implementing the analytical atomic forces within the random phase approximation (RPA), in the context of plane…

We measured the low temperature subgap resistance of titanium nitride (superconductor, Tc=4.6K)/highly doped silicon (degenerated semiconductor) SIN junctions, where I stands for the Schottky barrier. At low energies, the subgap conductance…

Understanding phase stability and phase transformations is central to predicting material behavior under varying thermodynamic conditions. One of the earliest and most influential applications of density functional theory in materials…

Density functional molecular dynamical simulations have been performed on Ga$_{17}$ and Ga$_{13}$ clusters to understand the recently observed higher-than-bulk melting temperatures in small gallium clusters [Breaux {\em et al.}, Phys. Rev.…