Exploration of the Electronic Structure of Monoclinic alpha-Eu-2(MoO4)(3): DFT-Based Study and X-ray Photoelectron Spectroscopy
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68407700%3A21220%2F16%3A00307646" target="_blank" >RIV/68407700:21220/16:00307646 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1021/acs.jpcc.6b01489" target="_blank" >http://dx.doi.org/10.1021/acs.jpcc.6b01489</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/acs.jpcc.6b01489" target="_blank" >10.1021/acs.jpcc.6b01489</a>
Alternative languages
Result language
angličtina
Original language name
Exploration of the Electronic Structure of Monoclinic alpha-Eu-2(MoO4)(3): DFT-Based Study and X-ray Photoelectron Spectroscopy
Original language description
The powder alpha-Eu-2(MoO4)(3) sample was prepared by the solid-state reaction method. The phase purity of the final powder product was verified by X-ray diffraction analysis. The constituent element core levels and valence band are measured by X-ray photoelectron spectroscopy as a function of Ar+ ion (2.5 keV, 7-8 mu A/cm(2)) bombardment time. The formation of Mo5+ and Mo4+ states at high bombardment times was detected. The Eu-O and Mo-O bonding was considered in comparison with other Eu3+- and Mo6+-containing oxides using binding energy difference parameters. The transparency range obtained for the pure alpha-Eu-2(MoO4)(3) tablet is lambda = 0.41-0.97 mu m, as estimated at the transmission level of 5%. The short-wavelength cut edge in alpha-Eu-2(MoO4)(3) is governed by the direct allowed optical transitions within the band gap of E-g = 3.74 eV (300 K). The band structure of alpha-Eu-2(MoO4)(3) was calculated by ab initio methods and strongly different results were obtained for the spin up/down configurations. The Eu-4f states are located around 2.2 eV and 4.0 eV for spin up (up arrow) and the structures situated at around 6.5 and 5.5 eV for spin down (down arrow) configuration. The calculated spin magnetic moments are in excellent relation to the Slater-Pauling rule and within the Eu sphere the magnetic moment of 4f electrons is, similar to 5.99 mu B.
Czech name
—
Czech description
—
Classification
Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
—
Result continuities
Project
—
Continuities
S - Specificky vyzkum na vysokych skolach
Others
Publication year
2016
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
JOURNAL OF PHYSICAL CHEMISTRY C
ISSN
1932-7447
e-ISSN
—
Volume of the periodical
120
Issue of the periodical within the volume
19
Country of publishing house
US - UNITED STATES
Number of pages
10
Pages from-to
10559-10568
UT code for WoS article
000376417500048
EID of the result in the Scopus database
—