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Structural, electronic and optical properties of AgI under pressure

The result's identifiers

  • Result code in IS VaVaI

    <a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F67179843%3A_____%2F08%3A00343308" target="_blank" >RIV/67179843:_____/08:00343308 - isvavai.cz</a>

  • Result on the web

  • DOI - Digital Object Identifier

Alternative languages

  • Result language

    angličtina

  • Original language name

    Structural, electronic and optical properties of AgI under pressure

  • Original language description

    We report results of first-principles total-energy calculations for structural properties of the group I-VII silver iodide (AgI) semiconductor compound under pressure for B1 (rocksalt), B2 (cesium chloride), B3 (zinc-blende) and B4 (wurtzite) structures.Calculations have been performed using all-electron full-otential linearized augmented plane wave plus local orbitals FP-LAPW + lo method based on density-functional theory (DFT) and using generalised gradient approximation for the purpose of exchange correlation energy functional. In agreement with experimental and earlier ab initio calculations, we find that the B3 phase is slightly lower in energy than the B4 phase, and it transforms to B1 structure at 4.19 GPa. Moreover, we found AgI has direct gapin B3 structure with a band gap of 1.378 eV and indirect band gap in B1 phase with a bandgap around 0.710 eV. We also present results of the effective masses for the electrons in the conduction band and the holes in the valence band.

  • 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

    2008

  • Confidentiality

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

Data specific for result type

  • Name of the periodical

    Physics Letters. A

  • ISSN

    0375-9601

  • e-ISSN

  • Volume of the periodical

    372

  • Issue of the periodical within the volume

    14

  • Country of publishing house

    NL - THE KINGDOM OF THE NETHERLANDS

  • Number of pages

    7

  • Pages from-to

  • UT code for WoS article

    000254946000029

  • EID of the result in the Scopus database