Structural, vibrational, electronic, and luminescence properties of the cyclotetravanadates A(2)M(VO(3))(4) (A=Na,Ag; M=Ca,Sr) / Zubkov V. G.,Surat L. L.,Tyutyunnik A. P.,Berger I. F.,Tarakina N. V.,Slobodin B. V.,Kuznetsov M. V.,Denisova T. A.,Zhuravlev N. A.,Perelyaeva L. A.,Baklanova I. V.,Shein I. R.,Ivanovskii A. L.,Shulgin B. V.,Ishchenko A. V.,Tcherepanov A. N.,Svensson G.,Forslund B.,Skripkin M. Yu. // PHYSICAL REVIEW B. - 2008. - V. 77, l. 17.

ISSN/EISSN:

1098-0121 / нет данных

Type:

Article

Abstract:

The physical properties of the family of cyclotetravanadates A(2)M(VO(3))(4), where A=Na,Ag and M=Ca,Sr, have been studied by means of x-ray powder diffraction, neutron diffraction, electron diffraction, infrared, Raman, NMR, photoexcitation and pulse cathode beam excitation, and x-ray photoelectron spectroscopies, and band structure calculations. The differences between the structural, vibrational, luminescence, and electronic properties of the alkali metal-containing {[}Na(2)Ca(VO(3))(4) and Na(2)Sr(VO(3))(4)] and the d metal-containing cyclotetravanadates {[}Ag(2)Ca(VO(3))(4) and Ag(2)Sr(VO(3))(4)] are analyzed. Na(2)Ca(VO(3))(4), Ag(2)Ca(VO(3))(4), Na(2)Sr(VO(3))(4), and Ag(2)Sr(VO(3))(4) have tetragonal structures, P4/nbm, with a=10.438 49(6), 10.445 24(5), 10.634 49(4), and 10.625 74(6), and c=4.938 73(5), 4.968 45(5), 4.962 05(4), and 4.979 30(4) angstrom, respectively. The main structural feature of A(2)M(VO(3))(4) is the tetracyclic {[}V(4)O(12)] units. The hybridized O 2p-V 3d states of the tetracyclic {[}V(4)O(12)] units have a dominant influence on the electronic structure of these compounds. The compounds are semiconducting with a local density approximation band gap increasing, from 1.85 eV for Ag(2)Ca(VO(3))(4) to 3.02 eV for Na(2)Ca(VO(3))(4). The prospects of these compounds as advanced materials for detectors of photon and corpuscular radiation as well as for color correction of light emission sources such as lamp and light emitting diode sources are discussed.

Author keywords:

DENSITY-FUNCTIONAL THEORY; CRYSTAL-STRUCTURE; BAND OFFSETS; OXIDES; METAVANADATES; CALCIUM; YVO4; GAP; NMR

DOI:

10.1103/PhysRevB.77.174113

Web of Science ID:

ISI:000256763800040

Соавторы в МНС:

Другие поля

Поле	Значение
Month	MAY
Publisher	AMER PHYSICAL SOC
Address	ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA
Language	English
Article-Number	174113
Keywords-Plus	DENSITY-FUNCTIONAL THEORY; CRYSTAL-STRUCTURE; BAND OFFSETS; OXIDES; METAVANADATES; CALCIUM; YVO4; GAP; NMR
Research-Areas	Physics
Web-of-Science-Categories	Physics, Condensed Matter
Author-Email	gunnar@struc.su.se
ResearcherID-Numbers	Tyutyunnik, Alexander/P-2230-2015 Kuznetsov, Mikhail/N-4007-2014 Shein, Igor/H-3436-2016 Ishchenko, Arcady/D-1491-2009 Ishchenko, Aleksey/E-1017-2014 Skripkin, Mikhail/G-9944-2013 Tarakina, Nadezda/A-7870-2013
ORCID-Numbers	Kuznetsov, Mikhail/0000-0002-4464-0355 Shein, Igor/0000-0003-0153-0225 Ishchenko, Arcady/0000-0001-7183-3905 Ishchenko, Aleksey/0000-0002-9883-6652 Skripkin, Mikhail/0000-0001-9841-150X Tarakina, Nadezda/0000-0002-2365-861X
Number-of-Cited-References	38
Usage-Count-Last-180-days	1
Usage-Count-Since-2013	23
Journal-ISO	Phys. Rev. B
Doc-Delivery-Number	313TV