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2012 | 121 | 4 | 920-927
Article title

Experimental and Theoretical Study of Zircon and Scheelite Phases of DyVO_4

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EN
Abstracts
EN
Polycrystalline zircon-type dysprosium orthovanadate, DyVO_4, prepared from a single crystal grown by slow cooling from PbO/PbF_2 flux, was studied by X-ray diffraction. Rietveld refinement provided the following unit cell size and oxygen atom coordinates: a=7.14811(4) Å; c=6.30825(4) Å, V=322.323(3) Å3, y(O^{2-})=0.4300(4); z(O^{2-})=0.2082(4) which are of a particularly high accuracy and show consistency with earlier reported values. Density functional theory calculations within the generalized gradient approximation for the exchange-correlation energy were also performed, providing values of structure parameters which differ by less than 2% from the experimental ones. The agreement between theory and experiment demonstrates the value of these calculations for understanding the structure of compounds of RVO_4 family. In addition, density functional theory calculations were performed for the scheelite-type DyVO_4; also for this polymorph the discrepancy with the only known set of lattice parameters is less than 2%. Values of oxygen atom coordinates have not been reported yet for this polymorph; here, the calculated ones are quoted.
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EN
Publisher

Year
Volume
121
Issue
4
Pages
920-927
Physical description
Dates
published
2012-04
Contributors
author
  • Polish Academy of Sciences, Institute of Physics, al. Lotników 32/46, Warszawa 02-668, Poland
  • Russian Academy of Sciences, Ural Division, Institute of Solid State Chemistry (ISSC), Pervomaiyskaya 91, Ekaterinburg 620219, Russian Federation
author
  • Polish Academy of Sciences, Institute of Physics, al. Lotników 32/46, Warszawa 02-668, Poland
  • Departamento de Física Fundamental II, MALTA Consolider Team and Instituto de Materiales y Nanotecnología, Universidad de La Laguna, 38205, Tenerife, Spain
author
  • Departamento de Física Fundamental II, MALTA Consolider Team and Instituto de Materiales y Nanotecnología, Universidad de La Laguna, 38205, Tenerife, Spain
author
  • Department of Physics, McMaster University, Hamilton L8S 4M1, Canada
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Document Type
Publication order reference
Identifiers
YADDA identifier
bwmeta1.element.bwnjournal-article-appv121n4p213kz
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