Comparison of the Density of States Obtained from the X-ray Photoelectron Spectra with the Electronic Structure Calculations for alpha-BiB3O6

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60076658%3A12640%2F09%3A00010060" target="_blank" >RIV/60076658:12640/09:00010060 - 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

Comparison of the Density of States Obtained from the X-ray Photoelectron Spectra with the Electronic Structure Calculations for alpha-BiB3O6

Original language description

We report measurements of the X-ray photoelectron spectrum on single crystals of alpha-BiB3O6. We also present first principles calculations of the band structure and density of states using the full potential augmented plane wave method. In this paper we make a detailed comparison of the density of states deduced from the X-ray photoelectron spectra with our calculations. We find that the valence band maximum (VB) is located at M symmetry point, while and the conduction band minimum is around half waybetween the symmetry points Z and Gamma resulting in an indirect energy gap of 4.1 eV compared to our measured experimental value of 4.55 eV. 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. We have analyzed the calculated density of states and find a strong/weak hybridization between the B, O, and Bi states in the valence and conduction bands.

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

Japanese Journal of Applied Physics

ISSN

0021-4922

e-ISSN

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Volume of the periodical

48

Issue of the periodical within the volume

1

Country of publishing house

JP - JAPAN

Number of pages

4

Pages from-to

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UT code for WoS article

000264013500038

EID of the result in the Scopus database

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