64 research outputs found
Density-relaxation part of the self energy
A comment is made on the large-cluster limit of the self-energy correction for the quasiparticle energy gap in silicon clusters presented by Serdar Ogut, James R. Chelikowsky and Steven G. Louie in Phys. Rev. Lett. 79, 1770 (1997)
Comment on "Quantum Confinement and Optical Gaps in Si Nanocrystals"
We show that the method used by Ogut, Chelikowsky and Louie (Phys. Rev. Lett.
79, 1770 (1997)) to calculate the optical gap of Si nanocrystals omits an
electron-hole polarization energy. When this contribution is taken into
account, the corrected optical gap is in excellent agreement with
semi-empirical pseudopotential calculations.Comment: 3 pages, 1 figur
Tuning the polarization states of optical spots at the nanoscale on the poincar´e sphere using a plasmonic nanoantenna
It is shown that the polarization states of optical spots at the nanoscale can be manipulated to various points on the Poincar´e sphere using a plasmonic nanoantenna. Linearly, circularly, and elliptically polarized near-field optical spots at the nanoscale are achieved with various polarization states on the Poincar´e sphere using a plasmonic nanoantenna. A novel plasmonic nanoantenna is illuminated with diffraction-limited linearly polarized light. It is demonstrated
that the plasmonic resonances of perpendicular and longitudinal components of the nanoantenna and the angle of incident polarization can be tuned to obtain optical spots beyond the diffraction limit with a desired polarization and handedness
Energy optimisation models for self-sufficiency of a typical turkish residential electricity customer of the future
This paper utilises a two-stage demand response-enabled energy management algorithm for a typical Turkish self-sufficient living space. The proposed energy management model provides an additional gain in line with the goal of self-sufficiency by scheduling flexible loads and energy storage systems at home according to a static time of use tariff. The impact of load scheduling and battery optimisation were evaluated in the scope of self-sufficiency, economic gain and return on investment performances. According to the results, the proposed two-stage structure provided a net saving increase of 9.5% in the one-battery scenario, and it rises to 14% in the design with three batteries. On the other hand, when we inspect the energy management scenarios with the return on investment (ROI) calculations, we see that the single battery system has a higher ROI than the two or three battery systems due to the increased battery cost. Moreover, the ROI value, 13.9% without optimisation, increased to 15.3% in the proposed Home Energy Management System (HEMS) model. As can be seen from this calculation, intelligent management of batteries and flexible loads provided a 10% increase in ROI value.</jats:p
Optical Properties of MFe_4P_12 filled skutterudites
Infrared reflectance spectroscopy measurements were made on four members of
the MFe_4P_12 family of filled skutterudites, with M=La, Th, Ce and U. In
progressing from M=La to U the system undergoes a metal-insulator transition.
It is shown that, although the filling atom induces such dramatic changes in
the transport properties of the system, it has only a small effect on lattice
dynamics. We discuss this property of the compounds in the context of their
possible thermoelectric applications.Comment: Manuscript in ReVTeX format, 7 figures in PostScirpt forma
Sampling the diffusion paths of a neutral vacancy in Silicon with quantum mechanical calculations
We report a first-principles study of vacancy-induced self-diffusion in
crystalline silicon. Starting form a fully relaxed configuration with a neutral
vacancy, we proceed to search for local diffusion paths. The diffusion of the
vacancy proceeds by hops to first nearest neighbor with an energy barrier of
0.40 eV in agreement with experimental results. Competing mechanisms are
identified, like the reorientation, and the recombination of dangling bonds by
Wooten-Winer-Weaire process.Comment: 10 pages, 5 figures, accepted for publication in Pysical review
Ab initio Hartree-Fock Born effective charges of LiH, LiF, LiCl, NaF, and NaCl
We use the Berry-phase-based theory of macroscopic polarization of dielectric
crystals formulated in terms of Wannier functions, and state-of-the-art
Gaussian basis functions, to obtain benchmark ab initio Hartree-Fock values of
the Born effective charges of ionic compounds LiH, LiF, LiCl, NaF, and NaCl. We
find excellent agreement with the experimental values for all the compounds
except LiCl and NaCl, for which the disagreement with the experiments is close
to 10% and 16%, respectively. This may imply the importance of many-body
effects in those systems.Comment: 11 pages, Revtex, 2 figures (included), to appear in Phys. Rev. B
April 15, 200
Phonons and related properties of extended systems from density-functional perturbation theory
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 the implementation for metals, the calculation of the response to
macroscopic electric fields and their relevance to long wave-length vibrations
in polar materials, the response to strain deformations, and higher-order
responses. The success of this methodology is demonstrated with a number of
applications existing in the literature.Comment: 52 pages, 14 figures, submitted to Review of Modern Physic
The physics of dynamical atomic charges: the case of ABO3 compounds
Based on recent first-principles computations in perovskite compounds,
especially BaTiO3, we examine the significance of the Born effective charge
concept and contrast it with other atomic charge definitions, either static
(Mulliken, Bader...) or dynamical (Callen, Szigeti...). It is shown that static
and dynamical charges are not driven by the same underlying parameters. A
unified treatment of dynamical charges in periodic solids and large clusters is
proposed. The origin of the difference between static and dynamical charges is
discussed in terms of local polarizability and delocalized transfers of charge:
local models succeed in reproducing anomalous effective charges thanks to large
atomic polarizabilities but, in ABO3 compounds, ab initio calculations favor
the physical picture based upon transfer of charges. Various results concerning
barium and strontium titanates are presented. The origin of anomalous Born
effective charges is discussed thanks to a band-by-band decomposition which
allows to identify the displacement of the Wannier center of separated bands
induced by an atomic displacement. The sensitivity of the Born effective
charges to microscopic and macroscopic strains is examined. Finally, we
estimate the spontaneous polarization in the four phases of barium titanate.Comment: 25 pages, 6 Figures, 10 Tables, LaTe
Real-Space Mesh Techniques in Density Functional Theory
This review discusses progress in efficient solvers which have as their
foundation a representation in real space, either through finite-difference or
finite-element formulations. The relationship of real-space approaches to
linear-scaling electrostatics and electronic structure methods is first
discussed. Then the basic aspects of real-space representations are presented.
Multigrid techniques for solving the discretized problems are covered; these
numerical schemes allow for highly efficient solution of the grid-based
equations. Applications to problems in electrostatics are discussed, in
particular numerical solutions of Poisson and Poisson-Boltzmann equations.
Next, methods for solving self-consistent eigenvalue problems in real space are
presented; these techniques have been extensively applied to solutions of the
Hartree-Fock and Kohn-Sham equations of electronic structure, and to eigenvalue
problems arising in semiconductor and polymer physics. Finally, real-space
methods have found recent application in computations of optical response and
excited states in time-dependent density functional theory, and these
computational developments are summarized. Multiscale solvers are competitive
with the most efficient available plane-wave techniques in terms of the number
of self-consistency steps required to reach the ground state, and they require
less work in each self-consistency update on a uniform grid. Besides excellent
efficiencies, the decided advantages of the real-space multiscale approach are
1) the near-locality of each function update, 2) the ability to handle global
eigenfunction constraints and potential updates on coarse levels, and 3) the
ability to incorporate adaptive local mesh refinements without loss of optimal
multigrid efficiencies.Comment: 70 pages, 11 figures. To be published in Reviews of Modern Physic
- …