Related papers: Static dipole polarizability of C70 fullerene
We report first principles density functional calculations of the spontaneous polarizations, piezoelectric constants and elastic constants for the II-VI wurtzite structure ZnO, MgO and CdO. Using our self interaction corrected…
We examine the low-energy physics of graphene in the presence of a circularly polarized electric field in the terahertz regime. Specifically, we derive a general expression for the dynamical polarizability of graphene irradiated by an ac…
A simple, yet accurate solution of the electron-phonon coupling problem in C_{60} is presented. The basic idea behind it is to be found in the parametrization of the ground state electronic density of the system calculated making use of…
The van der Waals coefficients for the alkali-metal atoms from Na to Fr interacting in their ground states, are calculated using relativistic ab initio methods. The accuracy of the calculations is estimated by also evaluating atomic static…
Density functional theory (DFT) and many body perturbation theory at the G$_0$W$_0$ level are employed to study the electronic properties of polythiophene (PT) adsorbed on graphene surface. Analysis of charge density difference shows the…
Finite-field calculations in periodic insulators are technically and conceptually challenging, due to fundamental problems in defining polarization in extended solids. While significant progress has been made recently with the establishment…
We investigate the possibility of doping C60 crystals by applying a strong electric field. For an accurate description of a C60 field-effect device we introduce a multipole expansion of the field, the response of the C60 molecules, and the…
Light induced polarons in solid films of polymer-fullerene blends were studied by applying photoluminescence (PL), photo induced absorption (PIA) techniques as well as electron spin resonance (ESR). The materials used were…
We present a new nonempirical density functional generalized gradient approximation (GGA) that gives significant improvements for lattice constants, crystal structures, and metal surface energies over the most popular Perdew-Burke-Ernzerhof…
This paper investigates some of the successes and failures of density functional theory in the study of high-pressure solid hydrogen at low temperature. We calculate the phase diagram, metallization pressure, phonon spectrum, and proton…
Static dipole polarizabilities are calculated in the ground and metastable states of Sr$^+$, Ba$^+$ and Ra$^+$ using the relativistic coupled-cluster method. Trends of the electron correlation effects are investigated in these atomic ions.…
The polarization of graphene is calculated exactly within the random phase approximation for arbitrary frequency, wave vector, and doping. At finite doping, the static susceptibility saturates to a constant value for low momenta. At $q=2…
In the continuum low energy model, we calculate the one-loop dynamical polarization functions in ABC-stacked (rhombohedral) $n$-layer graphene in a magnetic field. Neglecting the trigonal warping effects, they are derived as functions of…
A classical electrostatic solution for polarisation charge on the interface of a dielectric cavity interacting with an internal point charge is presented. This solution comes from the Gauss electrostatic potential as a sum of two terms, the…
We calculate the plasmon frequency and damping rate of plasma oscillations in a spin-polarized BLG system. Using the long wavelength approximation for dynamical dielectric function, we obtain an analytical expression for plasmon frequency…
Alkali-doped fullerides A$_n$C$_{60}$ show a remarkably wide range of electronic phases in function of A= Li, Na, K, Rb, Cs and the degree of doping, $n=1-5$. While the presence of strong electron correlations is well established, recent…
First-order electric dipole response functions are implemented for cavity quantum electrodynamics (QED) generalizations of Hartree-Fock (HF) and Kohn-Sham density functional theory (DFT) in order to assess the degree to which static…
The static dipole polarizability, $\alpha_{\rm D}$, in ${}^{208}$Pb has been recently measured with high-resolution via proton inelastic scattering at the Research Center for Nuclear Physics (RCNP). This observable is thought to be…
We present a theoretical study of the structure-property correlation in gallium ferrite, based on the first principles calculations followed by a subsequent comparison with the experiments. Local spin density approximation (LSDA+U) of the…
This paper builds on two previous works, Lindgren et al. J. Comp. Phys. 371, 712-731 (2018) and Quan et al. arXiv:1807.05384 (2018), to devise a new method to solve the problem of calculating electrostatic interactions in a system composed…