Related papers: Vibrational zero point energy for H-doped Silicon
We have developed a formulation of density functional perturbation theory for the calculation of vibrational frequencies in molecules and solids, which uses numerical atomic orbitals as a basis set for the electronic states. The (harmonic)…
Silicon presents itself as a high-capacity anode material for lithium-ion batteries with a promising future. The high ability for lithiation comes along with massive volume changes and a problematic voltage hysteresis, causing reduced…
Identification of microscopic configuration of point defects acting as quantum bits is a key step in the advance of quantum information processing and sensing. Among the numerous candidates, silicon vacancy related centers in silicon…
We study the resistivity vs. electric field dependence $\rho(E)$ of a 2D hole system in SiGe close to the B=0 metal-insulator transition. Using $\rho$ as a ``thermometer'' to obtain the effective temperature of the holes $T_e(E)$, we find…
Spin defects in silicon carbide (SiC) have attracted increasing interest due to their excellent optical and spin properties, which are useful in quantum information processing. In this paper, we systematically investigate the temperature…
Electron-phonon coupling in hexagonal and cubic water ice is studied using first-principles quantum mechanical methods. We consider 29 distinct hexagonal and cubic ice proton-orderings with up to 192 molecules in the simulation cell to…
Hydrogenated silicenes possess peculiar properties owing to the strong H-Si bonds, as revealed by an investigation using first principles calculations. The various charge distributions, bond lengths, energy bands, and densities of states…
Hydrogen and deuterium chemisorption on a single layer of graphene has been studied by path-integral molecular dynamics simulations. Finite-temperature properties of these point defects were analyzed in the range from 200 to 1500 K, by…
The total atomization energy at absolute zero, (TAE$_0$) of benzene, C$_6$H$_6$, was computed fully {\em ab initio} by means of W2h theory as 1306.6 kcal/mol, to be compared with the experimentally derived value 1305.7+/-0.7 kcal/mol. The…
Liquids are in thermal equilibrium and have a non-zero static structure factor S(Q->0) = [<N^2>-<N>^2]/<N> = rho*k_B*T*Chi_T where rho is the number density, T is the temperature, Q is the scattering vector and Chi_T is the isothermal…
Solid-state batteries (SSB) are emerging as next-generation electrochemical energy storage devices. Achieving high energy density in SSB relies on solid polymer electrolytes (SPE) that are electrochemically stable against both lithium metal…
We compute the influence of the quantum zero-point motion of a vortex on the electronic quasiparticle spectra of s-wave superconductors. The vortex is assumed to be pinned by a harmonic potential, and its coupling to the quasiparticles is…
We propose an alternative to the usual time--independent Born--Oppenheimer approximation that is specifically designed to describe molecules with non--symmetrical hydrogen bonds. In our approach, the masses of the hydrogen nuclei are scaled…
We study the dielectric function of the homogeneous semiconductor hole liquid of p-doped bulk III-V zinc-blende semiconductors within random phase approximation. The single-particle physics of the hole system is modeled by Luttinger's…
We calculate the low temperature quasi-particle contribution to the ultrasonic attenuation rate in the mixed state of d-wave superconductors. Our calculation is performed within the semi-classical approximation using quasi-particle energies…
Collisions of atoms and molecules with metal surfaces create electronic excitations in the metal, leading to nonadiabatic energy dissipation, inelastic scattering, and sticking. Mixed quantum-classical molecular dynamics simulation methods,…
The physical nature and the correct definition of hydrogen bond (H-bond) are considered.\,\,The influence of H-bonds on the thermodynamic, kinetic, and spectroscopic properties of water is analyzed.\,\,The conventional model of H-bonds as…
In density functional theory (DFT) based total energy studies, the van der Waals (vdW) and zero-point vibrational energy (ZPVE) correction terms are included to obtain energy differences between polymorphs. We propose and compute a new…
Using empirical potential molecular dynamics we compute dynamical matrix eigenvalues and eigenvectors for a 4096 atom model of amorphous silicon and a set of models with voids of different size based on it. This information is then employed…
Silicon is a promising anode material for next-generation lithium-ion batteries. However, the volume change and the voltage hysteresis during lithiation and delithiation are two substantial drawbacks to their lifetime and performance. We…