Exploration of the Electronic Structure of Monoclinic α-Eu2(MoO4)3: DFT-Based Study and X-ray Photoelectron Spectroscopy Full article
Journal |
The Journal of Physical Chemistry C
ISSN: 1932-7447 , E-ISSN: 1932-7455 |
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Output data | Year: 2016, Volume: 120, Number: 19, Pages: 10559-10568 Pages count : 10 DOI: 10.1021/acs.jpcc.6b01489 | ||||||||||||||||||||||||||
Tags | Binding energy; Electronic structure; Energy gap; Europium; Magnetic moments; Molybdenum oxide; Photoelectrons; Photons; Solid state reactions; X ray diffraction analysis | ||||||||||||||||||||||||||
Authors |
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Affiliations |
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Funding (4)
1 | The Ministry of Education and Science of the Russian Federation | |
2 | Russian Foundation for Basic Research | 15-32-50586 |
3 | Russian Foundation for Basic Research | 15-52-53080 |
4 |
European Commission Ministry of Finance of the Czech Republic |
CZ.1.05/2.1.00/03.0088 |
Abstract:
The powder α-Eu2(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 μA/cm2) 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 α-Eu2(MoO4)3 tablet is λ = 0.41-0.97 μm, as estimated at the transmission level of 5%. The short-wavelength cut edge in α-Eu2(MoO4)3 is governed by the direct allowed optical transitions within the band gap of Eg = 3.74 eV (300 K). The band structure of α-Eu2(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 (↑) and the structures situated at around 6.5 and 5.5 eV for spin down (↓) 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 ∼5.99 μB. © 2016 American Chemical Society.
Cite:
Reshak A.H.
, Alahmed Z.A.
, Bila J.
, Atuchin V.V.
, Bazarov B.G.
, Chimitova O.D.
, Molokeev M.S.
, Prosvirin I.P.
, Eliseev A.P.
Exploration of the Electronic Structure of Monoclinic α-Eu2(MoO4)3: DFT-Based Study and X-ray Photoelectron Spectroscopy
The Journal of Physical Chemistry C. 2016. V.120. N19. P.10559-10568. DOI: 10.1021/acs.jpcc.6b01489 WOS Scopus РИНЦ
Exploration of the Electronic Structure of Monoclinic α-Eu2(MoO4)3: DFT-Based Study and X-ray Photoelectron Spectroscopy
The Journal of Physical Chemistry C. 2016. V.120. N19. P.10559-10568. DOI: 10.1021/acs.jpcc.6b01489 WOS Scopus РИНЦ
Dates:
Submitted: | Feb 12, 2016 |
Accepted: | Apr 19, 2016 |
Published online: | May 5, 2016 |
Published print: | May 19, 2016 |
Identifiers:
Web of science | WOS:000376417500048 |
Scopus | 2-s2.0-84971282437 |
Elibrary | 27048910 |
Chemical Abstracts | 2016:629455 |
Chemical Abstracts (print) | 164:574409 |
OpenAlex | W2342009261 |