Strukturní vlastnosti nelineárního optického krystalu tetrakis(boritanu) trihlinito-ytterbitého

Kód výsledku v 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>

Nalezeny alternativní kódy

RIV/67179843:_____/08:00343296

Výsledek na webu

—

DOI - Digital Object Identifier

—

Jazyk výsledku

angličtina

Název v původním jazyce

Band structure features of nonlinear optical yttrium aluminium borate crystal

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

Band structure features of nonlinear optical yttrium aluminium borate crystal

Popis výsledku anglicky

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.

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

BO - Biofyzika

OECD FORD obor

—

Projekt

—

Návaznosti

Z - Vyzkumny zamer (s odkazem do CEZ)

Rok uplatnění

2008

Kód důvěrnosti údajů

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

Název periodika

Solid State Sciences

ISSN

1293-2558

e-ISSN

—

Svazek periodika

10

Číslo periodika v rámci svazku

10

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

4

Strana od-do

—

Kód UT WoS článku

000260580500029

EID výsledku v databázi Scopus

—