Band Structure, Density of States, and Optical Susceptibilities of a Novel Lithium Indium Orthoborate Li3InB2O6

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60076658%3A12640%2F09%3A00010024" target="_blank" >RIV/60076658:12640/09:00010024 - isvavai.cz</a>

Výsledek na webu

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DOI - Digital Object Identifier

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Jazyk výsledku

angličtina

Název v původním jazyce

Band Structure, Density of States, and Optical Susceptibilities of a Novel Lithium Indium Orthoborate Li3InB2O6

Popis výsledku v původním jazyce

By use of the structural parameters of the single crystal lithium indium orthoborate obtained by Penin et al. (Solid State Sci, 2001, 3, 461-468), from X-ray diffraction data, we present a first-principle Study of the electronic structure and the linearoptical properties for the novel lithium indium orthoborate Li3InB2O6. A full-potential linear augmented plane wave method within density functional theory with the Engel-Vosko exchange correlation was used. This compound has a wide direct energy band gap of about 3.8 eV with both the valence band maximum and conduction band minimum located at the center of the Brillouin zone. Our calculations of the partial density of states shows that the upper valence band originates predominantly from the O-p, B-p,and In-p states, and the lower conduction band is dominated by the O-s/p, In-p, and B-p states. Thus the O-p states in the Upper valence band and lower conduction band has a significant effect oil the energy band gap dispersion. The uniax

Název v anglickém jazyce

Band Structure, Density of States, and Optical Susceptibilities of a Novel Lithium Indium Orthoborate Li3InB2O6

Popis výsledku anglicky

By use of the structural parameters of the single crystal lithium indium orthoborate obtained by Penin et al. (Solid State Sci, 2001, 3, 461-468), from X-ray diffraction data, we present a first-principle Study of the electronic structure and the linearoptical properties for the novel lithium indium orthoborate Li3InB2O6. A full-potential linear augmented plane wave method within density functional theory with the Engel-Vosko exchange correlation was used. This compound has a wide direct energy band gap of about 3.8 eV with both the valence band maximum and conduction band minimum located at the center of the Brillouin zone. Our calculations of the partial density of states shows that the upper valence band originates predominantly from the O-p, B-p,and In-p states, and the lower conduction band is dominated by the O-s/p, In-p, and B-p states. Thus the O-p states in the Upper valence band and lower conduction band has a significant effect oil the energy band gap dispersion. The uniax

Druh

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

CEP obor

BO - Biofyzika

OECD FORD obor

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Projekt

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Návaznosti

Z - Vyzkumny zamer (s odkazem do CEZ)

Rok uplatnění

2009

Kód důvěrnosti údajů

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

Název periodika

Journal of Physical Chemistry B

ISSN

1520-6106

e-ISSN

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Svazek periodika

113

Číslo periodika v rámci svazku

34

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

6

Strana od-do

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Kód UT WoS článku

000269017700006

EID výsledku v databázi Scopus

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