相关论文: Temperature dependence of surface reconstructions …
We have theoretically studied the stability and reconstruction of (111) surfaces of Au, Pt, and Cu. We have calculated the surface energy, surface stress, interatomic force constants, and other relevant quantities by ab initio electronic…
We employ metadynamics simulations to calculate the free energy landscape of thin ferromagnetic films and perform a systematic study of the temperature dependence of magnetic anisotropy and of the spin-reorientation transitions. By using a…
In this work, we investigate the temperature-dependent behavior of the pure (undoped) Cu(100) surface using first-principles calculations within the Density Functional Theory framework. One of the main objectives is to determine whether the…
The morphology of epitaxial structures formed in solidification of liquid Au films on the Au(110) surface was studied by molecular dynamics simulation based on a many--body interatomic potential. The (1x2) reconstructed and smooth phase at…
We report on the effect of substrate temperature (T) on both local structure and long-wavelength fluctuations of polycrystalline CdTe thin films deposited on Si(001). A strong T-dependent mound evolution is observed and explained in terms…
While the optical properties of thin metal films are well understood in the visible and near-infrared range, little has been done in the mid- and far-infrared region. Here we investigate ultra-thin gold films prepared on Si(111)(7 x 7) in…
The temperature dependent surface relaxation of Ag(111) is calculated by density-functional theory. At a given temperature, the equilibrium geometry is determined by minimizing the Helmholtz free energy within the quasiharmonic…
Crystal surfaces are sensitive to the surrounding environment, where atoms left with broken bonds reconstruct to minimize surface energy. In many cases, the surface can exhibit chemical properties unique from the bulk. These differences are…
The pairing correlations in superfluid He-3 are strongly modified by quasiparticle scattering off a surface or an interface. We present theoretical results and predictions for the order parameter, the quasiparticle excitation spectrum and…
We develop a temperature dependent empirical pseudopotential theory to study the electronic and optical properties of self-assembled quantum dots (QDs) at finite temperature. The theory takes the effects of both lattice expansion and…
The thermal evolution of the energies and free energies of a set of spherical and near-spherical nuclei spanning the whole periodic table are calculated in the subtracted finite-temperature Thomas- Fermi framework with the zero-range…
Modeling deformation at elevated temperatures using discrete dislocation dynamics (DDD) is a recent area of high interest. However, the literature dedicated to this subject fails to address the variations of DDD parameters with temperature.…
We investigate the use of first principles thermodynamics based on periodic density functional theory (DFT) to examine the gas-surface chemistry of an oxidized ruthenium surface reacting with hydrogen gas. This reaction system features in…
The process of deriving an interatomic potentials represents an attempt to integrate out the electronic degrees of freedom from the full quantum description of a condensed matter system. In practice it is the derivatives of the interatomic…
In the mean field approximation, we evaluate the temperature dependence of the anchoring energy strength of a nematic liquid crystal in contact with a solid substrate due to thermal fluctuations. Our study is limited to the weak anchoring…
The electronic quasiparticle spectrum of a ferromagnetic film is investigated within the framework of the s-f model. Starting from the exact solvable case of a single electron in an otherwise empty conduction band being exchange coupled to…
As an aid to the development of hydrogen separation membranes, we predict the temperature dependent phase diagrams using first principles calculations combined with thermodynamic principles. Our method models the phase diagram without…
We report CO-induced lifting of the hexagonal surface reconstruction on Au (001). Using in-situ surface x-ray scattering, we determined a pressure-temperature phase diagram for the reconstruction and measured the dynamical evolution of the…
Room-temperature and low-temperature (77 K) scanning tunneling spectroscopy (STS) and voltage-dependent scanning tunneling microscopy (STM) data are used to study the local electronic properties of the quasi-one-dimensional Si(557)-Au…
We extend the results of Ref. [arXiv:0705.4294] to noncommutative gauge theories at finite temperature. In particular, by making use of the background field method, we analyze renormalization issues and the high-temperature asymptotics of…