X-ray photoelectron spectrum, X-ray diffraction data, and electronic structure of chalcogenide quaternary sulfide Ag2In2GeS6: experiment and theory

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60076658%3A12520%2F13%3A43885152" target="_blank" >RIV/60076658:12520/13:43885152 - isvavai.cz</a>

Výsledek na webu

<a href="http://link.springer.com/article/10.1007%2Fs10853-012-6879-z" target="_blank" >http://link.springer.com/article/10.1007%2Fs10853-012-6879-z</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1007/s10853-012-6879-z" target="_blank" >10.1007/s10853-012-6879-z</a>

Jazyk výsledku

angličtina

Název v původním jazyce

X-ray photoelectron spectrum, X-ray diffraction data, and electronic structure of chalcogenide quaternary sulfide Ag2In2GeS6: experiment and theory

Popis výsledku v původním jazyce

We report measurements of the X-ray diffraction and X-ray photoelectron spectrum on single crystals of Ag2In2GeS6. We also present first principles calculations of the band structure and density of states using the state-of-the-art full potential augmented plane wave method with different possible approximation for the exchange correlation potential. In this paper, we make a detailed comparison of the density of states deduced from the X-ray photoelectron spectra with our calculations. The theoretical results of the density of states are in reasonable agreement with the X-ray photoelectron spectroscopy (VB-XPS) measurements with respect to peak positions. The calculated density of states shows there is a strong hybridization between the states in the valence and conduction bands states. We have calculated the electron charge density distribution in the (100) and (110) planes. In the plane (100), there exists Ag, In, and S atoms, while the plane (110) Ag, S, and Ge atoms are present. Th

Název v anglickém jazyce

X-ray photoelectron spectrum, X-ray diffraction data, and electronic structure of chalcogenide quaternary sulfide Ag2In2GeS6: experiment and theory

Popis výsledku anglicky

We report measurements of the X-ray diffraction and X-ray photoelectron spectrum on single crystals of Ag2In2GeS6. We also present first principles calculations of the band structure and density of states using the state-of-the-art full potential augmented plane wave method with different possible approximation for the exchange correlation potential. In this paper, we make a detailed comparison of the density of states deduced from the X-ray photoelectron spectra with our calculations. The theoretical results of the density of states are in reasonable agreement with the X-ray photoelectron spectroscopy (VB-XPS) measurements with respect to peak positions. The calculated density of states shows there is a strong hybridization between the states in the valence and conduction bands states. We have calculated the electron charge density distribution in the (100) and (110) planes. In the plane (100), there exists Ag, In, and S atoms, while the plane (110) Ag, S, and Ge atoms are present. Th

Druh

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

CEP obor

BO - Biofyzika

OECD FORD obor

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Projekt

<a href="/cs/project/ED2.1.00%2F01.0024" target="_blank" >ED2.1.00/01.0024: Jihočeské výzkumné centrum akvakultury a biodiverzity hydrocenóz</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2013

Kód důvěrnosti údajů

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

Název periodika

JOURNAL OF MATERIALS SCIENCE

ISSN

0022-2461

e-ISSN

—

Svazek periodika

48

Číslo periodika v rámci svazku

3

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

9

Strana od-do

1342-1350

Kód UT WoS článku

000312904900044

EID výsledku v databázi Scopus

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