Ab Initio Calculation of the Electronic Band Structure, Density of States and Optical Properties of alpha-2-Methyl-1-nitroisothiourea

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60076658%3A12640%2F09%3A00010021" target="_blank" >RIV/60076658:12640/09:00010021 - 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

Ab Initio Calculation of the Electronic Band Structure, Density of States and Optical Properties of alpha-2-Methyl-1-nitroisothiourea

Popis výsledku v původním jazyce

The electronic and optical properties of alpha-2-methyl-1-nitroisothiourea have been Studied using a full potential linear augmented plane wave method within density-functional theory along with the Engel-Vosko exchange Correlation function. The structural data obtained by Vasil'ev et al. [Vasil'ev, A. D.; Astakhov, A. M.; Gelemurzina, I. V.; Stepanov, R. S. Dokl. Chem. 2001, 379, (4-6), 232-235; translated from Dokl. Akad. Nauk 2001, 379 (6), 781-784] from X-ray diffraction was used. Our calculations show that the valence band maximum (VBM) is located at the T and the conduction band minimum (CBM) is located at the R point of the Brillouin zone, resulting in an indirect energy gap of 3.1 eV. The calculated partial density of states shows that the upper valence band and the lower conduction band arise predominantly from the O-p, N-p and S-p states. The compound has a large uniaxial dielectric anisotropy and a large negative birefringence.

Název v anglickém jazyce

Ab Initio Calculation of the Electronic Band Structure, Density of States and Optical Properties of alpha-2-Methyl-1-nitroisothiourea

Popis výsledku anglicky

The electronic and optical properties of alpha-2-methyl-1-nitroisothiourea have been Studied using a full potential linear augmented plane wave method within density-functional theory along with the Engel-Vosko exchange Correlation function. The structural data obtained by Vasil'ev et al. [Vasil'ev, A. D.; Astakhov, A. M.; Gelemurzina, I. V.; Stepanov, R. S. Dokl. Chem. 2001, 379, (4-6), 232-235; translated from Dokl. Akad. Nauk 2001, 379 (6), 781-784] from X-ray diffraction was used. Our calculations show that the valence band maximum (VBM) is located at the T and the conduction band minimum (CBM) is located at the R point of the Brillouin zone, resulting in an indirect energy gap of 3.1 eV. The calculated partial density of states shows that the upper valence band and the lower conduction band arise predominantly from the O-p, N-p and S-p states. The compound has a large uniaxial dielectric anisotropy and a large negative birefringence.

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

38

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

7

Strana od-do

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Kód UT WoS článku

000269747300006

EID výsledku v databázi Scopus

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