Second-harmonic generation in He+-implanted gadolinium calcium oxoborate planar waveguides

What is believed to be the first investigation of second-harmonic generation (SHG) in Ca(4)GdO (BO(3))(3) waveguides is reported. A planar waveguide was formed by 2-MeV-helium implantation. We cut the sample to achieve type I noncritical phase matching of an 823-nm fundamental wave for fundamental light propagating along the y axis and polarized along the z crystallophysic axis of the crystal. SHG was achieved with a relatively low pumping power of a cw Ti:sapphire laser. The results indicate that the nonlinearity of the material remains in the guiding region after ion implantation.     

Assessment of gadolinium calcium oxoborate (GdCOB) for laser applications

Increasing demand for growing high quality laser crystals puts a question about their most important parameters that one should concentrate on to get a desired product which will exhibit best properties in practical use. And by no means, this is a simple question. Apart of the usual lasing properties associated with a special dopant in the host material itself, one needs to consider another two lasing phenomena, namely second (SHG) and higher harmonic generation, and self-frequency doubling (SFD). Not necessarily all of these three can meet altogether in the same host material to yield in its best appearance in every case. We have made a review of basic properties of gadolinium oxoborate GdCa₄O(BO₃)₃ (GdCOB) crystal and came to the conclusion that, currently, as a host material this is probably the best in all of its lasing applications. Although GdCOB has low thermal conductivity, which requires a suitable cooling, on the other hand it has got small thermo-optic coefficients which govern good operation in SHG and SFD experiments.     

Electronic band structure of calcium selenide under pressure

Energy band structures under pressure of calcium selenide (CaSe) were calculated using the plane-wave pseudopotential code CASTEP. The results show a progressive transition from a direct to an indirect gap semiconductor at a pressure of about 2 GPa, in the B1 phase. An insulator-conductor change was also observed at 70 GPa, in the B2 phase. Concerning CaSe, these two results could not be evidenced in previous literature. Hence, our work is a first attempt in this direction.     

Temperature-dependent electronic structure of gadolinium

We investigate the electronic structure of the ferromagnetic 4f-metal Gadolinium by use of a many-body evaluation of a generalized model of magnetism, the one-particle part of which is derived from an ASW-LSDA bandstructure calculation. A striking temperature-dependence of the conduction band states is traced back to a 4f-(5d, 6s) interband exchange. The conduction electron polarization (0.63 _B atT=0) decreases forTT _c very similar to the 4f-magnetization. A red shift of the lower -band edge of about 0.25 eV appears upon cooling fromT=T _c toT=0. — The quasiparticle band-structure exibits a remarkable non uniform magnetic behaviour at different positions in the Brillouin zone, and in particular for different subbands. Weakly correlated (s-like) dispersions show a Stoner-likeT-dependence of the exchange splitting. On the other hand, stronger correlated (d-like) dispersions split belowT _c into four branches, two for each spin direction. TheirT-dependence mainly concerns the spectral weights of the quasiparticle peaks and not so much the energetic positions. An exchange caused splitting remains even forT<T _c .     

Formation of planar optical waveguides in the new nonlinear gadolinium calcium oxoborate, Ca(4)GdO(BO(3))(3), crystal by 2-MeV He(+) implantation

A planar waveguide composed of the new nonlinear material, Ca(4)GdO(BO(3))(3) (GdCOB), is reported. This crystal belongs to the calcium oxoborate family. It has attractive nonlinear properties that can be of great interest in integrated optics applications. We used a method of He(+) implantation to fabricate waveguides in GdCOB crystals by creating a buried layer of lowered refractive index a few micrometers beneath the surface. Both TE and TM modes were observed. Therefore, according to the Y cut of the crystal, refractive-index values of n(x) , n(y) , and n(z) were obtained. Index profiles were reconstructed by an improved inverse WKB method. The profiles showed a steplike index behavior, indicating that the guiding region obtained was of good optical quality.     

Electronic structure of NiAl

Using the local approximation for exchange-correlation effects we employ the linearized augmented-plane-wave method (LAPW) to compute self-consistently the band structure, equilibrium lattice constant, and x-ray spectra of the B2-phase of the NiAl intermetallic alloy. The results are compared to other theoretical and experimental data.Translated from Izvestiya Vysshikh Uchebnykh Zavedenii, Fiziki, No. 7, pp. 41–45, July, 1987.     

Electronic structure of CsAu

Self-consistent non-relativistic and relativistic LMTO band structure calculations have been carried out for CsAu. In the non-relativistic model CsAu is a metal, whereas — in agreement with experiments — the relativistic calculations predict CsAu to be a semiconductor. The gap is not caused by the spin-orbit coupling. The importance of the core-like Cs-5s and Cs-5p states for the alloy formation is discussed, and charge distribution calculations are used to illustrate the ionic nature of the bonding.     

Electronic structure of Ce-pnictides

High-resolution x-ray photoemission has been used to study the electronic structure of the Ce-pnictides (CeN, CeP, CeAs and CeSb). This series of isostructural compounds allows us to follow the evolution of the 4f level as the distance between Ce atoms varies. Core level spectra show clearly that the 4f state is localized in all the compounds. In the valence band region, the width of the 4f peak is strongly influenced by the energy overlap with the extended states originating from anion p states. The spectra of CeN reveal the existence of a mixed configuration.     

Electronic structure of silicene

In this topical review, we discuss the electronic structure of free-standing silicene by comparing results obtained using different theoretical methods. Silicene is a single atomic layer of silicon similar to graphene. The interest in silicene is the same as for graphene, in being two-dimensional and possessing a Dirac cone. One advantage of silicene is due to its compatibility with current silicon electronics. Both empirical and first-principles techniques have been used to study the electronic properties of silicene. We will provide a brief overview of the parameter space for first-principles calculations.However, since the theory is standard, no extensive discussion will be included. Instead, we will emphasize what empirical methods can provide to such investigations and the current state of these theories. Finally, we will review the properties computed using both types of theories for free-standing silicene, with emphasis on areas where we have contributed.Comparisons to graphene is provided throughout.     

Electronic structure of MnSb

On the basis of a two center tight binding model the recursion method of Haydock et al. was applied to calculate spin polarized and non-polarized electronic densities of states and magnetic moments for the B8₁ crystal structure and a fictitious B32 structure of MnSb. The model implies the itinerant nature of the Mn d-states hybridizing with Sb p-states. For the non-polarized densities of states the self-consistent charge transfer amounts to 0.6 electrons from Mn to Sb with a band center difference of E_p ? E_d = - 0.75 eV. For the magnetic moments, which were also calculated self-consistently, 3.5 μ_B for the d-band and 3.34 μ_B in total were obtained for the B8₁ crystal structure. For the B31 structure bigger moments of 3.67 μ_B and 3.53 μ_B were obtained, correspondingly. The results for MnSb are also discussed with respect to very recent results for MnAs calculated within the same model. The local densities of states as obtained for MnSb are in good agreement with experimental XPS results.     

Electronic structure of polyperylene

The electronic structure of polyperylene is studied on the basis of the one-dimensional tight-binding SCF-CO (self consistent field-crystal orbital) method. The geometry of this polymer is optimized from the energetic point of view. The analysis of the electronic properties of polyperylene reveals that this polymer will be a promising member of the one-dimensional graphite as a new electrically conductive or semi-conductive material.     

Electronic structure of SmOFeAs

The electronic structure of SmOFeAs, a parent compound of iron arsenic superconductors, is measured by angle resolved photoemission spectroscopy. Due to the surface contribution, the measured electronic structure deviates strongly from the calculations. One of the bulk bands is identified by photon energy dependence measurements. Moreover, the appearance of sharp quasiparticle peaks at low temperatures implies the drastic reduction of the scattering rate. No energy gap is observed at Fermi level, indicating that the Fermi surface nesting is irrelevant in the spin density wave formation.     

Electronic structure of CsAu

X-ray photoemission spectra of CsAu prepared in vacuum are in good agreement with the ionic character expected for this material. The Cs 5p doublet lies well below flat Au 5d bands. The Au 6s valence band is located somewhat closer to the 5d states than recent band structure calculations indicate. The charge transfer to gold is in the range 0.6 to 0.8 electrons.     

Electronic structure of solids

A review of progress in calculating properties related to the electronic structure of solids is presented with emphasis on the pseudopotential method.     

Electronic structure of PCBM

We have studied the electronic structure of [6,6]-phenyl-C₆₁-butyric-acid-methyl-ester (PCBM) using synchrotron radiation photoelectron spectroscopy (PES) measurements and first-principles calculations. The PES spectrum of the entire occupied valence band is reported, which exhibits abundant spectral features from the Fermi level to ～24 eV binding energy. All the spectral features are broadened as compared with the cases of C₆₀. The reasons for the broadening are analysed by comparing the experimental data with the calculated energy levels and density of states. Special attention is paid to the analysis of the C₆₀ highest occupied molecular orbital (HOMO)-1 derived states, which can play a crucial role in the bonding at the interfaces of PCBM/polymer blenders or PCBM/electrodes. Besides the well-known energy level splitting of the C₆₀ backbone caused by the lowered symmetry, C 2p states from the side chain mix or hybridize with the molecular orbitals of parent C₆₀. The contribution of the O 2p states can substantially modify the PES spectrum.     

Isotope shifts and hyperfine structure in the transitions of gadolinium

High-resolution resonance ionization mass spectrometry has been used to measure isotope shifts and hyperfine structure in all (J = 2-6) and the transitions of gadolinium (Gd I). Gadolinium atoms in an atomic beam were excited with a tunable single-frequency laser in the wavelength range of 422-429 nm. Resonant excitation was followed by photoionization with the 363.8 nm line of an argon ion laser and resulting ions were mass separated and detected with a quadrupole mass spectrometer. Isotope shifts for all stable gadolinium isotopes in these transitions have been measured for the first time. Additionally, the hyperfine structure constants of the upper states have been derived for the isotopes ^{155, 157} Gd and are compared with previous work. Using prior experimental values for the mean nuclear charge radii, derived from the combination of muonic atoms and electron scattering data, field shift and specific mass shift coefficients for the investigated transitions have been determined and nuclear charge parameters for the minor isotopes ^{152, 154} Gd have been calculated. Received 18 November 1999