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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