Electronic properties of orthorhombic LiGaS2 and LiGaSe2

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F67179843%3A_____%2F09%3A00343290" target="_blank" >RIV/67179843:_____/09:00343290 - 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

Electronic properties of orthorhombic LiGaS2 and LiGaSe2

Popis výsledku v původním jazyce

We report theoretical calculations of the band structure and density of states for orthorhombic LiGaS2 (LGS) and LiGaSe2 (LGSe). These calculations are based on the full potential linear augmented plane wave (FP-LAPW) method within a framework of densityfunctional theory. Our calculations show that these crystals have similar band structures. The valence band maximum (VBM) and the conduction band minimum (CBM) are located at Gamma, resulting in a direct energy band gap. The VBM is dominated by S/Se-p and Li-p states, while the CBM is dominated by Ga-s, S/Se-p and small contributions of Li-p and Ga-p. From the partial density of states we find that Li-p hybridizes with Li-s below the Fermi energy (EF), while Li-s/p hybridizes with Ga-p below and aboveEF. Also, we note that S/Se-p hybridizes with Ga-s below and above EF.

Název v anglickém jazyce

Electronic properties of orthorhombic LiGaS2 and LiGaSe2

Popis výsledku anglicky

We report theoretical calculations of the band structure and density of states for orthorhombic LiGaS2 (LGS) and LiGaSe2 (LGSe). These calculations are based on the full potential linear augmented plane wave (FP-LAPW) method within a framework of densityfunctional theory. Our calculations show that these crystals have similar band structures. The valence band maximum (VBM) and the conduction band minimum (CBM) are located at Gamma, resulting in a direct energy band gap. The VBM is dominated by S/Se-p and Li-p states, while the CBM is dominated by Ga-s, S/Se-p and small contributions of Li-p and Ga-p. From the partial density of states we find that Li-p hybridizes with Li-s below the Fermi energy (EF), while Li-s/p hybridizes with Ga-p below and aboveEF. Also, we note that S/Se-p hybridizes with Ga-s below and above EF.

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

Applied Physics A - Materials Science & Processing

ISSN

0947-8396

e-ISSN

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Svazek periodika

94

Číslo periodika v rámci svazku

2

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

6

Strana od-do

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Kód UT WoS článku

000261257100017

EID výsledku v databázi Scopus

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