Band structure features of nonlinear optical yttrium aluminium borate crystal
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60076658%3A12640%2F08%3A00009362" target="_blank" >RIV/60076658:12640/08:00009362 - isvavai.cz</a>
Alternative codes found
RIV/67179843:_____/08:00343296
Result on the web
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DOI - Digital Object Identifier
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Alternative languages
Result language
angličtina
Original language name
Band structure features of nonlinear optical yttrium aluminium borate crystal
Original language description
The band structure and density of states are calculated for yttrium aluminium borate YAl3(BO3)(4) (YAB) single crystal, which is a nonlinear optical crystal, using the full-potential linear augmented plane wave method. Our calculations show that this crystal possesses a direct energy gap (Gamma) of 5.1 eV in reasonable agreement with experimental value of 5.70 eV. The small discrepancy between the experimental and the calculated values of the energy gap is typical for the local density approximation. Our calculations show coexistence of strong and weak hybridizations between the states. The calculated density of states was compared reasonably well with our experimental density of states measured by Xray photoelectron spectroscopy with respect to peak positions but not with respect to peak heights. This could be attributed to the presence of defect states.
Czech name
Strukturní vlastnosti nelineárního optického krystalu tetrakis(boritanu) trihlinito-ytterbitého
Czech description
Struktura a hustota stavů jsou počítány pro jeden nelineární optický krystal tetrakis(boritanu) trihlinito-ytterbitého YAl3(BO3)(4) (YAB) za použití lineární metody ?the full-potential linear augmented plane wave method?. Výpočty ukazují, že přímá energetická mezera (Gama) tohoto krystalu je 5,1 eV, to se s porovnáním s experimentální hodnotou 5,7 eV přijatelně shoduje. Tato malá nesrovnalost mezi vypočítanými a experimentálními hodnotami energetické mezery je pro aproximaci hustot typická.
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
2008
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Solid State Sciences
ISSN
1293-2558
e-ISSN
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Volume of the periodical
10
Issue of the periodical within the volume
10
Country of publishing house
NL - THE KINGDOM OF THE NETHERLANDS
Number of pages
4
Pages from-to
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UT code for WoS article
000260580500029
EID of the result in the Scopus database
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