相关论文: Electric fields with ultrasoft pseudo-potentials: …

Based on extensive first principle calculations, we explore the thickness dependent effective di- electric constant and slab polarizability of few layer black phosphorene. We find that the dielectric constant in ultra-thin phosphorene is…

This article reviews the current status of lattice-dynamical calculations in crystals, using density-functional perturbation theory, with emphasis on the plane-wave pseudo-potential method. Several specialized topics are treated, including…

Within density-functional theory, perturbation theory~(PT) is the state-of-the-art formalism for assessing the response to homogeneous electric fields and the associated material properties, e.g., polarizabilities, dielectric constants, and…

We extend density functional perturbation theory for lattice dynamics with fully relativistic ultrasoft pseudopotentials to magnetic materials. Our approach is based on the application of the time-reversal operator to the Sternheimer linear…

We introduce an orbital free electron density functional approximation based on alchemical perturbation theory. Given convergent perturbations of a suitable reference system, the accuracy of popular self-consistent Kohn-Sham density…

We show that, under achievable experimental conditions, a Bose-Einstein condensate (BEC) of polar molecules can exhibit dielectric character. In particular, we derive a set of self-consistent mean-field equations that couple the condensate…

Combining classical electrodynamics and density functional theory (DFT) calculations, we develop a general and rigorous theoretical framework that describes the energetics of metal surfaces under high electric fields. We show that the…

Nucleation of the pair condensate near surfaces above the upper critical magnetic field and the pair-condensate enhancement/suppression induced by changes in the electron-phonon interaction at interfaces are the most known examples of the…

Anharmonic force fields and vibrational spectra of the azabenzene series (pyridine, pyridazine, pyrimidine, pyrazine, s-triazine, 1,2,3-triazine, 1,2,4-triazine and s-tetrazine) and benzene are obtained using density functional theory (DFT)…

We present a continuation of our theoretical research into the influence of co-solvent polarizability on a differential capacitance of the electric double layer [EPL 111, 28002 (2015)]. We formulate a modified Poisson-Boltzmann theory,…

The response of an infinite, periodic, insulating, solid to an infinitesimally small electric field is investigated in the framework of Density Functional Theory. We find that the applied perturbing potential is not a unique functional of…

Counterion distributions at charged soft membranes are studied using perturbative analytical and simulation methods in both weak coupling (mean-field or Poisson-Boltzmann) and strong coupling limits. The softer the membrane, the more…

We extend the Vanderbilt ultrasoft pseudopotential scheme by adding kinetic energy density terms, in order to use meta-GGA exchange potentials, such as the Becke-Johnson or Tran-Blaha potentials, in the planewave-pseudopotential…

We investigate the microwave spectra of ultracold alkali metal dimers in magnetic, electric and combined fields, taking account of the hyperfine structure due to the nuclear spins. We consider the molecules 41K87Rb and 7Li133Cs, which are…

We consider an oblate Bose-Einstein condensate of heteronuclear polar molecules in a weak applied electric field. This system supports a rich quasiparticle spectrum that plays a critical role in determining its bulk dielectric properties.…

We develop a general-purpose formulation, based on two-dimensional spectral integrals, for computing electromagnetic fields produced by arbitrarily-oriented dipoles in planar-stratified environments, where each layer may exhibit arbitrary…

We discuss an effect of the electrostatic field on superconductivity near the surface. First, we use the microscopic theory of de Gennes to show that the electric field changes the boundary condition for the Ginzburg-Landau function.…

We investigate the low-temperature properties of a ultracold gas made of bosonic alkali-metal atoms with finite-range interaction under the effect of a disordered environment. The statistical characterization of the disorder is investigated…

The influence of solubilizing substitutional groups on the electronic and optical properties of functionalized pentacene molecules and crystals have been investigated. Density functional theory is used to calculate the electronic and…

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…