Related papers: Structure and dynamics of Rh surfaces
A new method based on the concept of probability distribution is proposed to analyze the finite volume energy spectrum in lattice QCD. Using synthetic lattice data, we demonstrate that for the channel with quantum numbers of the…
Analytical forces have been derived in the Lagrangian framework for several random phase approximation (RPA) correlated total energy methods based on the range separated hybrid (RSH) approach, which combines a short-range density functional…
The effect of the electron-phonon interaction on magnetization relaxation is studied within the framework of first-principles scattering theory for Fe, Co, and Ni by displacing atoms in the scattering region randomly with a thermal…
Heating a long-range ordered adsorbate phase beyond its stability temperature does not necessarily result in a disordered phase, it can also break up into heavily fluctuating ordered domains. Temporal and/or spatial averaging over these…
We developed a lattice dynamical theory of an atomically-thin compressional piezoelectric resonator. Acoustic and optical dynamic displacement response functions are derived and account for frequency-dependent electromechanical coupling.…
The work functions of (001) and (00 -1) surfaces of {\alpha}-Fe_{2}O_{3} are investigated with density functional theory and symmetry slab model. These two surfaces are found to be almost nonpolarized and their work functions are 6.10 eV…
The exposure to intense electromagnetic radiation can induce distortions and symmetry breaking in the crystal structure of solids, providing a route for the all-optical control of their properties. In this manuscript, we formulate a unified…
A method to extract primary $\gamma$-ray spectra from particle-$\gamma$ coincidences at excitation energies up to the neutron binding energy is described. From these spectra, the level density and $\gamma$-ray strength function can be…
The response of many materials to applied forces and boundary constraints depends upon internal geometric changes at multiple submacroscopic levels. Hierarchical structured deformations provide a mathematical setting for the description of…
The relaxation to equilibrium of lattice systems with long-range interactions is investigated. The timescales involved depend polynomially on the system size, potentially leading to diverging equilibration times. A kinetic equation for…
As the amount of asteroseismic data available continues to grow, the inability to accurately model observed oscillation frequencies is becoming a critical problem for interpreting these frequencies. A major component of this problem is the…
The simultaneous influence of electronic correlations and magnetic ordering on the theoretical estimation of phonons and related properties of Ni is investigated. The work includes a comparative DFT and DFT+U study, where on-site Coulomb…
The impact of Ge vacancies on the low-temperature lattice dynamics of single-crystalline GeTe was investigated through a comparative study of two off-stoichiometric samples: Ge$_{0.8}$Te (S$_1$) and Ge$_{0.88}$Te (S$_2$). X-ray diffraction…
We derive a formula, useful for first-principles calculations, which relates the free energy of an oxide/metal interface to the free energies of surfaces and the work of separation of the interface. We distinguish the latter {\it…
Using first principles calculations, we have studied the structural and elastic properties of SrTMO3 (TM = Rh, Ti, Mo, Zr) under pressure by the plane wave pseudopotential method based on the density functional theory (DFT) within the…
Harmonic calculations based on density-functional theory are generally the method of choice for the description of phonon spectra of metals and insulators. The inclusion of anharmonic effects is, however, delicate as it relies on…
When two bodies get into contact, only a small portion of the apparent area is actually involved in producing contact and friction forces, because of the surface roughnesses. It is therefore crucial to accurately describe the morphology of…
As an alternative to atomistic calculations of long-wavelength acoustic modes of atomically thin layers, which are known to converge very slowly, we propose a quantitatively predictive and physically intuitive approach based on continuum…
We report an ab initio evaluation of the surface energy of a simple metal, performed via a coupling-constant integration over the dynamical density-response function. The rapid rate of change of the electron density at the surface is…
Investigating dispersion surface morphology of sonic metamaterials is crucial in providing information on related phenomena as inertial coupling, acoustic transparency, polarisation, and absorption. In the present study, we look into…