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Simulation of optical spectra of novel Tl4CdI6 and Tl4HgI6 optoelectronic crystals

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Warianty tytułu
Języki publikacji
EN
Abstrakty
EN
The results of calculations using local density approximation and generalized gradient approximation: the total energy depending on the volume of the unit cell, the distribution of the total density of states and the partial contributions of electronic orbitals in the band structure of Tl4CdI6 and Tl4HgI6 crystals are shown in this paper. The spectra of the real part of the dielectric permittivity, the spectra of the imaginary part of permittivity, the reflection spectra and the absorption coefficient of both crystals are obtained using the Kramers–Kronig method. A comparative analysis of theoretical calculations with experimental data is carried out. Substantial influence of electron–phonon broadening is shown.
Czasopismo
Rocznik
Strony
317--326
Opis fizyczny
Bibliogr. 22 poz., rys., wykr.
Twórcy
autor
  • Ivan Franko National University of Lviv, Faculty of Electronics, 8, Kyrylo and Mefodii St., Lviv 79005, Ukraine, vafraniv@yahoo.co.uk
autor
  • Ivan Franko National University of Lviv, Faculty of Physics, 8, Kyrylo and Mefodii St., Lviv 79005, Ukraine
autor
  • Ivan Franko National University of Lviv, Faculty of Electronics, 8, Kyrylo and Mefodii St., Lviv 79005, Ukraine
autor
  • Ivan Franko National University of Lviv, Faculty of Physics, 8, Kyrylo and Mefodii St., Lviv 79005, Ukraine
  • Military University of Technology, Electronic Department, Kaliskiego 2, Warsaw, Poland
Bibliografia
  • [1] BADIKOV D.V., BADIKOV V.V., KUZ’MICHEVA G.M., PANYUTIN V.L., RYBAKOV V.B., CHIZHIKOV V.I., SHEVYRDYAEVA G.S., SHCHERBAKOVA E.S., Growth and X-ray diffraction study of Tl4HgI6 crystals, Inorganic Materials 40(3), 2004, pp. 314–320.
  • [2] PIASECKI M., LAKSHMINARAYANA G., FEDORCHUK A.O., KUSHNIR O.S., FRANIV V.A., FRANIV A.V., MYRONCHUK G., PLUCINSKI K.J., Temperature operated infrared nonlinear optical materials based on Tl4HgI6, Journal of Materials Science: Materials in Electronics 24(4), 2013, pp. 1187–1193.
  • [3] FRANIV A.V., KUSHNIR O.S., GIRNYK I.S., FRANIV V.A., KITYK I., PIASECKI M., PLUCINSKI K.J., Growth, crystal structure, thermal properties and optical anisotropy of Tl4CdI6 single crystals, Ukrainian Journal of Physical Optics 14(1), 2013, pp. 6–14.
  • [4] HOHENBERG P., KOHN W., Inhomogeneous electron gas, Physical Review 136(3B), 1964, pp. B864–B871; KOHN W., SHAM L.J., Self-consistent equations including exchange and correlation effects, Physical Review A 140(4), 1965, pp. A1133–A1138.
  • [5] PERDEW J.P., BURKE K., ERNZERHOF M., Generalized gradient approximation made simple, Physical Review Letters 77(18), 1996, pp. 3865–3868
  • [6] VANDERBILT D., Soft self-consistent pseudopotentials in a generalized eigenvalue formalism, Physical Review B 41(11), 1990, pp. 7892–7895.
  • [7] BIRCH F., Finite strain isotherm and velocities for single-crystal and polycrystalline NaCl at high pressures and 300 K, Journal of Geophysical Research: Solid Earth 83(B3), 1978, pp. 1257–1268.
  • [8] COHEN R.E., GÜLSEREN O., HEMLEY R.J., Accuracy of equation-of-state formulations, American Mineralogist 85(2), 2000, pp. 338–344.
  • [9] BECKE A.D., Density functional thermochemistry. III. The role of exact exchange, The Journal of Physical Chemistry 98(7), 1993, pp. 5648–5652.
  • [10] KLINTENBERG M., DERENZO S.E., WEBER M.J., Potential scintillators identified by electronic structure calculations, Nuclear Instruments and Methods in Physics Research Section A: Accelerators, Spectrometers, Detectors and Associated Equipment 486(1–2), 2002, pp. 298–302.
  • [11] ADAMIV V.T., BURAK YA.V., KITYK I.V., KASPERCZYK J., SMOK R., CZERWIŃSKI M., Nonlinear optical properties of Li2B4O7 single crystals doped with potassium and silver, Optical Materials 8(3), 1997, pp. 207–213.
  • [12] STEPHENS P.J., DEVLIN F.J., CHABALOWSKI C.F., FRISCH M.J., Ab initio calculation of vibrational absorption and circular dichroism spectra using density functional force fields, The Journal of Physical Chemistry 98(45), 1994, pp. 11623–11627.
  • [13] CHENGTEH LEE, WEITAO YANG, PARR R.G., Development of the Colle–Salvetti correlation-energy formula into a functional of the electron density, Physical Review B 37(2), 1988, pp. 785–789.
  • [14] SHPOTYUK O.I., KASPERCZYK J., KITYK I.V., Mechanism of reversible photoinduced optical effects in amorphous As2S3, Journal of Non-Crystalline Solids 215(2–3), 1997, pp. 218–225.
  • [15] RYBAK O., BLONSKII I.V., BILYI YA.M., LUN YU., MAKOWSKA-JANUSIK M., KASPERCZYK J., BERDOWSKI J., KITYK I.V., SAHRAOUI B., Luminescent Spectra of PbI2 single crystals doped by 3d-metal impurities, Journal of Luminescence 79(4), 1998, pp. 257–267.
  • [16] WASYLAK J., KUCHARSKI J., KITYK I.V., SAHRAOUI B., Photoinduced effects in the Sb2Se3-BaCl2 -PbCl2 glasses, Journ of Applied Physics 85(1), 1999, pp. 425–431.
  • [17] KITYK I.V., KASPERCZYK J., PLUCINSKI K., Two-photon absorption and photoinduced second-harmonic generation in Sb2Te3-CaCl2-PbCl2 glasses, Journal of the Optical Society of America B 16(10), 1999, pp. 1719–1724.
  • [18] PLUCIŃSKI K.J., GRUHN W., KITYK I.V., IMIOŁEK W., KADDOURI H., BENET S., Photoinduced second harmonic generation in Bi2Se3-CaBr2-PbCl2 optical fibers, Optics Communications 204(1–6), 2002, pp. 355–361.
  • [19] GRUHN W., KITYK I.V., EBOTHE J., KARAFIAT A., KOZARZEWSKI B., BENET S., Appearance of ferroelectricity in thin SexTe1–x crystalline films, Materials Science and Engineering B 96(3), 2002, pp. 263–267.
  • [20] KITYK I.V., IR-induced second harmonic generation in Sb2Te3-BaF2-PbCl2 glasses, The Journal of Physical Chemistry B 107(37), 2003, pp. 10083–10087.
  • [21] KITYK I.V., IR-stimulated second harmonic generation in Sb2Te2Se-BaF2-PbCl2 glasses, Journal of Modern Optics 51(8), 2004, pp. 1179–1189.
  • [22] ANTONYAK O.T., PIDZYRAILO N.S., Spectroscopy of activator centers of different local symmetry in SrCl2, Optics and Spectroscopy 69(3), 1990, pp. 361–364.
Typ dokumentu
Bibliografia
Identyfikator YADDA
bwmeta1.element.baztech-6127bc98-bd47-4515-85c5-e46cb034f0d2
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