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X-ray Photoelectron Spectrum and Electronic Properties of a Noncentrosymmetric Chalcopyrite Compound HgGa2S4: LDA, GGA, and EV-GGA

The result's identifiers

  • Result code in IS VaVaI

    <a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60076658%3A12640%2F09%3A00010050" target="_blank" >RIV/60076658:12640/09:00010050 - isvavai.cz</a>

  • Alternative codes found

    RIV/67179843:_____/09:00342936

  • Result on the web

  • DOI - Digital Object Identifier

Alternative languages

  • Result language

    angličtina

  • Original language name

    X-ray Photoelectron Spectrum and Electronic Properties of a Noncentrosymmetric Chalcopyrite Compound HgGa2S4: LDA, GGA, and EV-GGA

  • Original language description

    An all electron full potential linearized augmented plane wave method has been applied for a theoretical study of the band structure, density of states, and electron charge density of a noncentrosymmetric chalcopyrite compound HgGa2S4 using three different approximations for the exchange cot-relation potential. Our calculations show that the valence band maximum (VBM) and conduction band minimum (CBM) are located at F resulting, in a direct energy gap of about 2.0, 2.2, and 2.8 eV for local density approximation (LDA), generalized gradient approximation (GGA), and Engel-Vosko (EVGGA) compared to the experimental value of 2.84 eV. We notice that EVGGA shows excellent agreement with the experimental data. This agreement is attributed to the fact that theEngel-Vosko GGA formalism optimizes the corresponding potential for band structure calculations. We make a detailed comparison of the density of states deduced from the X-ray photoelectron spectra with our calculations. We find that ther

  • Czech name

  • Czech description

Classification

  • Type

    J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)

  • CEP classification

    BO - Biophysics

  • OECD FORD branch

Result continuities

  • Project

  • Continuities

    Z - Vyzkumny zamer (s odkazem do CEZ)

Others

  • Publication year

    2009

  • Confidentiality

    S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Data specific for result type

  • Name of the periodical

    Journal of Physical Chemistry B

  • ISSN

    1520-6106

  • e-ISSN

  • Volume of the periodical

    113

  • Issue of the periodical within the volume

    17

  • Country of publishing house

    US - UNITED STATES

  • Number of pages

    5808

  • Pages from-to

  • UT code for WoS article

    000265529900019

  • EID of the result in the Scopus database