Инд. авторы:	Reshak A.H., Alahmed Z.A., Bila J., Atuchin V.V., Bazarov B.G., Chimitova O.D., Molokeev M.S., Prosvirin I.P., Yelisseyev A.P.
Заглавие:	Exploration of the Electronic Structure of Monoclinic α-Eu2(MoO4)3: DFT-Based Study and X-ray Photoelectron Spectroscopy
Библ. ссылка:	Reshak A.H., Alahmed Z.A., Bila J., Atuchin V.V., Bazarov B.G., Chimitova O.D., Molokeev M.S., Prosvirin I.P., Yelisseyev A.P. Exploration of the Electronic Structure of Monoclinic α-Eu2(MoO4)3: DFT-Based Study and X-ray Photoelectron Spectroscopy // Journal of Physical Chemistry C. - 2016. - Vol.120. - Iss. 19. - P.10559-10568. - ISSN 1932-7447. - EISSN 1932-7455.
Внешние системы:	DOI: 10.1021/acs.jpcc.6b01489; SCOPUS: 2-s2.0-84971282437;
Реферат:	eng: 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.
Ключевые слова:	Solid state reaction method; Short wavelengths; Powder products; Phase purity; Energy differences; Constituent elements; Ab initio method; X ray diffraction analysis; X ray photoelectron spectroscopy; Photons; Photoelectrons; Molybdenum oxide; Magnetic moments; Europium; Energy gap; Electronic structure; Binding energy; Solid state reactions; Spin magnetic moments;
Издано:	2016
Физ. характеристика:	с.10559-10568