Related papers: Structure and dynamics of Rh surfaces
The temperature dependence of the surface plasmon resonance in small metal spheres is calculated using an electron gas model within the Random Phase Approximation. The calculation is mainly devoted to the study of spheres with diameters up…
Crystals of tetracene have been studied by means of lattice phonon Raman spectroscopy as a function of temperature and pressure. Two different phases (polymorphs I and II) have been obtained, depending on sample preparation and history.…
A comprehensive phase diagram of lowest-energy structures and compositions of the rutile TiO_2(110) surface in equilibrium with a surrounding gas phase at finite temperatures and pressures has been determined using density functional theory…
We put forward a general procedure to obtain an approximate free energy density functional for any hard-core lattice gas, regardless of the shape of the particles, the underlying lattice or the dimension of the system. The procedure is…
The structural, electronic, mechanical and thermal properties of Ir$_{1-x}$Rh$_{x}$ alloys were studied systematically using ab initio density functional theory at different concentrations (x = 0.00, 0.25, 0.50, 0.75, 1.00). A Special…
We introduce a method for computing quantum mechanical forces through surface integrals over the stress tensor within the framework of density functional theory. This approach avoids the inaccuracies of traditional force calculations using…
Most material properties of great physical interest are directly related to nuclear dynamics, e.g. the ionic thermal conductivity, Raman/IR vibrational spectra, inelastic X-ray, and Neutron scattering. A theory able to compute from first…
Phonons, quantized vibrations of the atomic lattice, are fundamental to understanding thermal transport, structural stability, and phase behavior in crystalline solids. Despite advances in computational materials science, most predictions…
We investigate the electronic and magnetic properties as well as lattice dynamics and spin-phonon coupling of $\beta$-Na$_{0.33}$V$_2$O$_5$ using temperature-dependent Raman scattering, dc-magnetization and dc-resistivity, x-ray…
A new approach to the dynamics of relaxation and kinetics of thermalization in a scalar field theory is presented that incorporates the relevant time scales through the resummation of hard thermal loops. An alternative derivation of the…
We use the chiral effective field theory to study the lattice finite-volume energy levels from the meson-meson scattering. The hadron resonance properties and the scattering amplitudes at physical masses are determined from the lattice…
We present a Density Functional Theory (DFT) study of the structural and electronic properties of bare rutile VO$_{2}$(110) surfaces and its oxygen-rich terminations. We discuss the performance of various DFT functionals, including PBE,…
The polaron features due to electron-phonon interactions with different coupling ranges are investigated by adopting a variational approach. The ground-state energy, the spectral weight, the average kinetic energy, the mean number of…
We review our recent development of a first-principles lattice dynamics method that can treat anharmonic effects nonperturbatively. The method is based on the self-consistent phonon theory and temperature-dependent phonon frequencies can be…
We present a theoretical approach based on density functional theory supplemented by a microscopic multi-phonon model which is applied for investigations of pygmy resonances and other excitations of different multipolarities in stable and…
We have investigated Rb adsorption on the Si(100) surface for 0.5 and 1 monolayer coverages using the total energy method with norm-conserving pseudopotentials. For 2$\times$1 reconstruction at 1 ML coverage symmetrized dimers are found to…
The self consistent version of the density functional theory (DFT) is presented, which allows to calculate the ground state and dynamic properties of finite multi-electron systems such as atoms, molecules and clusters. The exact functional…
The structure, lattice dynamics and mechanical properties of the magnesium hydroxide have been investigated with static density functional theory calculations as well as \it {ab initio} molecular dynamics. The hypothesis of a superstructure…
A series of density functional theory (DFT) simulations was performed to investigate the approach, contact, and subsequent separation of two atomically flat surfaces consisting of different materials. Aluminum (Al) and titanium nitride…
We present first-principles total-energy calculations of (001) surfaces of SrTiO3. Both SrO-terminated and TiO2-terminated surfaces are considered, and the results are compared with previous calculations for BaTiO3 surfaces. The major…