Electronic properties of orthorhombic LiGaS2 and LiGaSe2

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60076658%3A12640%2F09%3A00010077" target="_blank" >RIV/60076658:12640/09:00010077 - isvavai.cz</a>

Result on the web

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DOI - Digital Object Identifier

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Result language

angličtina

Original language name

Electronic properties of orthorhombic LiGaS2 and LiGaSe2

Original language description

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.

Czech name

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Czech description

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Type

J_x - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)

CEP classification

BO - Biophysics

OECD FORD branch

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Project

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Continuities

Z - Vyzkumny zamer (s odkazem do CEZ)

Publication year

2009

Confidentiality

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

Name of the periodical

Applied Physics A - Materials Science and Processing

ISSN

0721-7250

e-ISSN

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Volume of the periodical

94

Issue of the periodical within the volume

2

Country of publishing house

US - UNITED STATES

Number of pages

6

Pages from-to

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UT code for WoS article

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EID of the result in the Scopus database

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