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

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

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

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

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