X-ray photoelectron spectra and the electronic band structure for non-centrosymmetric Bi2ZnB2O7 nonlinear single crystal

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60076658%3A12640%2F09%3A00010054" target="_blank" >RIV/60076658:12640/09:00010054 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/67179843:_____/09:00342939

Výsledek na webu

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DOI - Digital Object Identifier

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Jazyk výsledku

angličtina

Název v původním jazyce

X-ray photoelectron spectra and the electronic band structure for non-centrosymmetric Bi2ZnB2O7 nonlinear single crystal

Popis výsledku v původním jazyce

We have synthesized and characterized the bismuth borate Bi2ZnB2O7 single crystals. The results of the experimental measurements of the X-ray diffraction (XRD) and X-ray photoelectron spectrum (XPS) along with an ab initio theoretical study of the electronic band structure, and density of states, are reported. The theoretical calculations are based on crystal structure built from our experimentally determined atomic parameters. The theoretical calculations have been done by using the full potential linearized augmented plane wave (FP-LAPW) method. We applied the Perdew-Burke-Ernzerhof generalized gradient approximation (GGA) and the Engel-Vosko GGA formalism. The observed XPS pattern is in good agreement with the theoretical one, confirming the pure phase of Bi2ZnB2O7. The purity and composition of the as-prepared sample are studied by XPS analysis. XPS measurements show that the bismuth possesses +3 valence state, and Zn and B species exist only in the traditional valence states of Zn

Název v anglickém jazyce

X-ray photoelectron spectra and the electronic band structure for non-centrosymmetric Bi2ZnB2O7 nonlinear single crystal

Popis výsledku anglicky

We have synthesized and characterized the bismuth borate Bi2ZnB2O7 single crystals. The results of the experimental measurements of the X-ray diffraction (XRD) and X-ray photoelectron spectrum (XPS) along with an ab initio theoretical study of the electronic band structure, and density of states, are reported. The theoretical calculations are based on crystal structure built from our experimentally determined atomic parameters. The theoretical calculations have been done by using the full potential linearized augmented plane wave (FP-LAPW) method. We applied the Perdew-Burke-Ernzerhof generalized gradient approximation (GGA) and the Engel-Vosko GGA formalism. The observed XPS pattern is in good agreement with the theoretical one, confirming the pure phase of Bi2ZnB2O7. The purity and composition of the as-prepared sample are studied by XPS analysis. XPS measurements show that the bismuth possesses +3 valence state, and Zn and B species exist only in the traditional valence states of Zn

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

Current Opinion in Solid State & Materials Science

ISSN

1359-0286

e-ISSN

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Svazek periodika

12

Číslo periodika v rámci svazku

2

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

6

Strana od-do

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Kód UT WoS článku

000265047800002

EID výsledku v databázi Scopus

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