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
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DOI - Digital Object Identifier
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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
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Czech description
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Classification
Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
BO - Biophysics
OECD FORD branch
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Result continuities
Project
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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
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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
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UT code for WoS article
000265529900019
EID of the result in the Scopus database
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