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

Kód výsledku v 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>

Výsledek na webu

—

DOI - Digital Object Identifier

—

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

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

Popis výsledku anglicky

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.

Druh

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

CEP obor

BO - Biofyzika

OECD FORD obor

—

Projekt

—

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

Japanese Journal of Applied Physics

ISSN

0021-4922

e-ISSN

—

Svazek periodika

48

Číslo periodika v rámci svazku

1

Stát vydavatele periodika

JP - Japonsko

Počet stran výsledku

4

Strana od-do

—

Kód UT WoS článku

000264013500038

EID výsledku v databázi Scopus

—