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  • Grigoriev, Anton, et al. (creator_code:aut_t)
  • Electron transport in stretched monoatomic gold wires
  • 2006
  • record:In_t: Physical Review Letters. - : American Physical Society. - 0031-9007 .- 1079-7114. ; 97, s. 236807-
  • swepub:Mat_article_t (swepub:level_refereed_t)abstract
    • The conductance of monoatomic gold wires containing 3-7 gold atoms has been obtained from ab initio calculations. The transmission is found to vary significantly depending on the wire stretching and the number of incorporated atoms. Such oscillations are determined by the electronic structure of the one-dimensional (1D) part of the wire between the contacts. Our results indicate that the conductivity of 1D wires can be suppressed without breaking the contact.
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4.
  • Laukkanen, P., et al. (creator_code:aut_t)
  • Anomalous bismuth-stabilized (2x1) reconstructions on GaAs(100) and InP(100) surfaces
  • 2008
  • record:In_t: Physical Review Letters. - 0031-9007 .- 1079-7114. ; 100, s. 086101-
  • swepub:Mat_article_t (swepub:level_refereed_t)abstract
    • First-principles phase diagrams of bismuth-stabilized GaAs- and InP(100) surfaces demonstrate for the first time the presence of anomalous (2 x 1) reconstructions, which disobey the common electron counting principle. Combining these theoretical results with our scanning-tunneling-microscopy and photoemission measurements, we identify novel (2 x 1) surface structures, which are composed of symmetric Bi-Bi and asymmetric mixed Bi-As and Bi-P dimers, and find that they are stabilized by stress relief and pseudogap formation.
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5.
  • Laukkanen, P., et al. (creator_code:aut_t)
  • Bismuth-stabilized c(2X6) reconstruction on a InSb(100) substrate : Violation of the electron counting model
  • 2010
  • record:In_t: Physical Review B. Condensed Matter and Materials Physics. - 1098-0121 .- 1550-235X .- 2469-9950 .- 2469-9969. ; 81:3
  • swepub:Mat_article_t (swepub:level_refereed_t)abstract
    • By means of scanning tunneling microscopy/spectroscopy (STM/STS), photoelectron spectroscopy, and first-principles calculations, we have studied the bismuth (Bi) adsorbate-stabilized InSb(100) substrate surface which shows a c(2X6) low-energy electron diffraction pattern [thus labeled Bi/InSb(100)c(2X6) surface] and which includes areas with metallic STS curves as well as areas with semiconducting STS curves. The first-principles phase diagram of the Bi/InSb(100) surface demonstrates the presence of the Bi-stabilized metallic c(2X6) reconstruction and semiconducting (4X3) reconstruction depending on the chemical potentials, in good agreement with STS results. The existence of the metallic c(2X6) phase, which does not obey the electron counting model, is attributed to the partial prohibition of the relaxation in the direction perpendicular to dimer rows in the competing reconstructions and the peculiar stability of the Bi-stabilized dimer rows. Based on (i) first-principles phase diagram, (ii) STS results, and (iii) comparison of the measured and calculated STM and photoemission data, we show that the measured Bi/InSb(100)c(2X6) surface includes metallic areas with the stable c(2X6) atomic structure and semiconducting areas with the stable (4X3) atomic structure.
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6.
  • Laukkanen, P., et al. (creator_code:aut_t)
  • Core-level shifts of the c(8 x 2)-reconstructed InAs(100) and InSb(100) surfaces
  • 2010
  • record:In_t: Journal of Electron Spectroscopy and Related Phenomena. - : Elsevier BV. - 0368-2048 .- 1873-2526. ; 177:1, s. 52-57
  • swepub:Mat_article_t (swepub:level_refereed_t)abstract
    • We have studied In-stabilized c(8 2)-reconstructed InAs(1 0 0) and InSb(1 0 0) semiconductor surfaces, which play a key role in growing improved III-V interfaces for electronics devices, by core-level photoelectron spectroscopy and first-principles calculations. The calculated surface core-level shifts (SCLSs) for the zeta and zeta a models, which have been previously established to describe the atomic structures of the III-V(1 00)c(8 x 2) surfaces, yield hitherto not reported interpretation for the As 3d, In 4d, and Sb 4d core-level spectra of the III-V(1 00)c(8 x 2) surfaces, concerning the number and origins of SCLSs. The fitting analysis of the measured spectra with the calculated zeta and zeta a SCLS values shows that the InSb spectra are reproduced by the zeta SCLSs better than by the zeta a SCLSs. Interestingly, the zeta a fits agree better with the InAs spectra than the zeta fits do, indicating that the zeta a model describes the InAs surface better than the InSb surface. These results are in agreement with previous X-ray diffraction data. Furthermore, an introduction of the complete-screening model, which includes both the initial and final state effects, does not improve the fitting of the InSb spectra, proposing the suitability of the initial-state model for the SCLSs of the III-V(1 0 0)c(8 x 2) surfaces. The found SCLSs are discussed with the ab initio on-site charges.
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7.
  • Punkkinen, M. P. J., et al. (creator_code:aut_t)
  • Bismuth-stabilized (2x1) and (2x4) reconstructions on GaAs(100) surfaces : Combined first-principles, photoemission, and scanning tunneling microscopy study
  • 2008
  • record:In_t: Physical Review B. Condensed Matter and Materials Physics. - 1098-0121 .- 1550-235X. ; 78, s. 195304-
  • swepub:Mat_article_t (swepub:level_refereed_t)abstract
    • Bismuth adsorbate-stabilized (2x1) and (2x4) reconstructions of the GaAs(100) surfaces have been studied by first-principles calculations, valence-band and core-level photoelectron spectroscopies, and scanning tunneling microscopy. It is demonstrated that large Bi atom size leads to the formation of the pseudogap at the Fermi energy and to the lower energy of an adsorbate-derived surface band, which contributes to the stabilization of the exceptional Bi/GaAs(100)(2x1) reconstruction. It is proposed that the Bi/GaAs(100)(2x4) reconstructions include asymmetric mixed Bi-As dimers, in addition to the Bi-Bi dimers. Based on the calculations, we solve the atomic origins of the surface core-level shifts (SCLSs) of the Bi 5d photoemission spectra from the Bi/GaAs(100)(2x4) surfaces. This allows for resolving the puzzle related to the identification of two SCLS components often found in the measurements of the Bi 5d and Sb 4d core-level emissions of the Bi/III-V and Sb/III-V(100)(2x4) surfaces. Finally, the reason for the absence of the common (2x4)-beta 2 structure and additional support for the stability of the (2x1) structure on the Bi/III-V(100) surfaces are discussed in terms of Bi atom size and subsurface stress.
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9.
  • Ahuja, Rajeev, et al. (creator_code:aut_t)
  • Electronic and optical properties of lead iodide
  • 2002
  • record:In_t: Journal of Applied Physics. - : AIP Publishing. - 0021-8979 .- 1089-7550. ; 92:12, s. 7219-7224
  • swepub:Mat_article_t (swepub:level_refereed_t)abstract
    • The electronic properties and the optical absorption of lead iodide (PbI2) have been investigated experimentally by means of optical absorption and spectroscopic ellipsometry, and theoretically by a full-potential linear muffin-tin-orbital method. PbI2 has been recognized as a very promising detector material with a large technological applicability. Its band-gap energy as a function of temperature has also been measured by optical absorption. The temperature dependence has been fitted by two different relations, and a discussion of these fittings is given.
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