Band structure analysis of the conduction-band mass anisotropy in 6H and 4H SiC

The band structures of 6H and 4H SiC calculated by means of the FP-LMTO method are used to determine the effective mass tensors for their conduction-band minima. The results are shown to be consistent with recent optically detected cyclotron resonance measurements and predict an unusual band filling dependence for 6H-SiC.Comment: 5 pages including 4 postscript figures incorporated with epsfig figs. available as part 2: sicfig.uu self-extracting file to appear in Phys. Rev. B: Aug. 15 (Rapid Communications

Second harmonic generation in SiC polytypes

LMTO calculations are presented for the frequency dependent second harmonic generation (SHG) in the polytypes 2H, 4H, 6H, 15R and 3C of SiC. All independent tensor components are calculated. The spectral features and the ratios of the 333 to 311 tensorial components are studied as a function of the degree of hexagonality. The relationship to the linear optical response and the underlying band structure are investigated. SHG is suggested to be a sensitive tool for investigating the near band edge interband excitations.Comment: 12 pages, 10 figure

Lateral Casimir-Polder force with corrugated surfaces

We derive the lateral Casimir-Polder force on a ground state atom on top of a corrugated surface, up to first order in the corrugation amplitude. Our calculation is based on the scattering approach, which takes into account nonspecular reflections and polarization mixing for electromagnetic quantum fluctuations impinging on real materials. We compare our first order exact result with two commonly used approximation methods. We show that the proximity force approximation (large corrugation wavelengths) overestimates the lateral force, while the pairwise summation approach underestimates it due to the non-additivity of dispersion forces. We argue that a frequency shift measurement for the dipolar lateral oscillations of cold atoms could provide a striking demonstration of nontrivial geometrical effects on the quantum vacuum.Comment: 12 pages, 6 figures, contribution to QFEXT07 proceeding

Ferromagnetic redshift of the optical gap in GdN

We report measurements of the optical gap in a GdN film at temperatures from 300 to 6K, covering both the paramagnetic and ferromagnetic phases. The gap is 1.31eV in the paramagnetic phase and red-shifts to 0.9eV in the spin-split bands below the Curie temperature. The paramagnetic gap is larger than was suggested by very early experiments, and has permitted us to refine a (LSDA+U)-computed band structure. The band structure was computed in the full translation symmetry of the ferromagnetic ground state, assigning the paramagnetic-state gap as the average of the majority- and minority-spin gaps in the ferromagnetic state. That procedure has been further tested by a band structure in a 32-atom supercell with randomly-oriented spins. After fitting only the paramagnetic gap the refined band structure then reproduces our measured gaps in both phases by direct transitions at the X point.Comment: 5 pages, 4 figure

Temperature dependence of the electronic structure of semiconductors and insulators

The renormalization of electronic eigenenergies due to electron-phonon coupling is sizable in many materials with light atoms. This effect, often neglected in ab-initio calculations, can be computed using the perturbation-based Allen-Heine-Cardona theory in the adiabatic or non-adiabatic harmonic approximation. After a short description of the numerous recent progresses in this field, and a brief overview of the theory, we focus on the issue of phonon wavevector sampling convergence, until now poorly understood. Indeed, the renormalization is obtained numerically through a q-point sampling inside the BZ. For q-points close to G, we show that a divergence due to non-zero Born effective charge appears in the electron-phonon matrix elements, leading to a divergence of the integral over the BZ for band extrema. Although it should vanish for non-polar materials, unphysical residual Born effective charges are usually present in ab-initio calculations. Here, we propose a solution that improves the coupled q-point convergence dramatically. For polar materials, the problem is more severe: the divergence of the integral does not disappear in the adiabatic harmonic approximation, but only in the non-adiabatic harmonic approximation. In all cases, we study in detail the convergence behavior of the renormalization as the q-point sampling goes to infinity and the imaginary broadening parameter goes to zero. This allows extrapolation, thus enabling a systematic way to converge the renormalization for both polar and non-polar materials. Finally, the adiabatic and non-adiabatic theory, with corrections for the divergence problem, are applied to the study of five semiconductors and insulators: a-AlN, b-AlN, BN, diamond and silicon. For these five materials, we present the zero-point renormalization, temperature dependence, phonon-induced lifetime broadening and the renormalized electronic bandstructure.Comment: 27 pages and 26 figure

Different origin of the ferromagnetic order in (Ga,Mn)As and (Ga,Mn)N

The mechanism for the ferromagnetic order of (Ga,Mn)As and (Ga,Mn)N is extensively studied over a vast range of Mn concentrations. We calculate the electronic structures of these materials using density functional theory in both the local spin density approximation and the LDA+U scheme, that we have now implemented in the code SIESTA. For (Ga,Mn)As, the LDA+U approach leads to a hole mediated picture of the ferromagnetism, with an exchange constant $N\beta$ =~ -2.8 eV. This is smaller than that obtained with LSDA, which overestimates the exchange coupling between Mn ions and the As $p$ holes. In contrast, the ferromagnetism in wurtzite (Ga,Mn)N is caused by the double-exchange mechanism, since a hole of strong $d$ character is found at the Fermi level in both the LSDA and the LDA+U approaches. In this case the coupling between the Mn ions decays rapidly with the Mn-Mn separation. This suggests a two phases picture of the ferromagnetic order in (Ga,Mn)N, with a robust ferromagnetic phase at large Mn concentration coexisting with a diluted weak ferromagnetic phase.Comment: 12 pages, 11 figure

Casimir Force between a Dielectric Sphere and a Wall: A Model for Amplification of Vacuum Fluctuations

The interaction between a polarizable particle and a reflecting wall is examined. A macroscopic approach is adopted in which the averaged force is computed from the Maxwell stress tensor. The particular case of a perfectly reflecting wall and a sphere with a dielectric function given by the Drude model is examined in detail. It is found that the force can be expressed as the sum of a monotonically decaying function of position and of an oscillatory piece. At large separations, the oscillatory piece is the dominant contribution, and is much larger than the Casimir-Polder interaction that arises in the limit that the sphere is a perfect conductor. It is argued that this enhancement of the force can be interpreted in terms of the frequency spectrum of vacuum fluctuations. In the limit of a perfectly conducting sphere, there are cancellations between different parts of the spectrum which no longer occur as completely in the case of a sphere with frequency dependent polarizability. Estimates of the magnitude of the oscillatory component of the force suggest that it may be large enough to be observable.Comment: 18pp, LaTex, 7 figures, uses epsf. Several minor errors corrected, additional comments added in the final two sections, and references update

Decoherence via Dynamical Casimir Effect

We derive a master equation for a mirror interacting with the vacuum field via radiation pressure. The dynamical Casimir effect leads to decoherence of a 'Schroedinger cat' state in a time scale that depends on the degree of 'macroscopicity' of the state components, and which may be much shorter than the relaxation time scale. Coherent states are selected by the interaction as pointer states.Comment: 4 pages, 2 figure

Quantum Radiation of a Uniformly Accelerated Refractive Body

We study quantum radiation generated by an accelerated motion of a small body with a refractive index n which differes slightly from 1. To simplify calculations we consider a model with a scalar massless field. We use the perturbation expansion in a small parameter n-1 to obtain a correction to the vacuum Hadamard function for a uniformly accelerated motion of the body. We obtain the vacuum expectation for the energy density flux in the wave zone and discuss its properties.Comment: 16 pages, 1 figur

Casimir energy and geometry : beyond the Proximity Force Approximation

We review the relation between Casimir effect and geometry, emphasizing deviations from the commonly used Proximity Force Approximation (PFA). We use to this aim the scattering formalism which is nowadays the best tool available for accurate and reliable theory-experiment comparisons. We first recall the main lines of this formalism when the mirrors can be considered to obey specular reflection. We then discuss the more general case where non planar mirrors give rise to non-specular reflection with wavevectors and field polarisations mixed. The general formalism has already been fruitfully used for evaluating the effect of roughness on the Casimir force as well as the lateral Casimir force or Casimir torque appearing between corrugated surfaces. In this short review, we focus our attention on the case of the lateral force which should make possible in the future an experimental demonstration of the nontrivial (i.e. beyond PFA) interplay of geometry and Casimir effect.Comment: corrected typos, added references, QFEXT'07 special issue in J. Phys.