Experimental and Theoretical Study of Zircon and Scheelite Phases of DyVO_4

• Authors: O. Ermakova , W. Paszkowicz , J. López-Solano , A. Muñoz , H. Dabkowska
• Languages of publication: 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.

Keywords

EN

42.70.Hj; 61.43.Bn; 61.66.Fn

Discipline

• 61.66.Fn: Inorganic compounds
• 42.70.Hj: Laser materials
• 61.43.Bn: Structural modeling: serial-addition models, computer simulation

• Publisher: Institute of Physics, Polish Academy of Sciences
• Journal: Acta Physica Polonica A
• Year: 2012
• Volume: 121
• Issue: 4
• Pages: 920-927

Dates

published

2012-04

Contributors

author

O. Ermakova

• 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

W. Paszkowicz

• Polish Academy of Sciences, Institute of Physics, al. Lotników 32/46, Warszawa 02-668, Poland

author

J. López-Solano

• Departamento de Física Fundamental II, MALTA Consolider Team and Instituto de Materiales y Nanotecnología, Universidad de La Laguna, 38205, Tenerife, Spain

author

A. Muñoz

• Departamento de Física Fundamental II, MALTA Consolider Team and Instituto de Materiales y Nanotecnología, Universidad de La Laguna, 38205, Tenerife, Spain

author

H. Dabkowska

• Department of Physics, McMaster University, Hamilton L8S 4M1, Canada

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Identifiers

DOI

10.12693/APhysPolA.121.920