Experimental and Theoretical Study of Zircon and Scheelite Phases of DyVO4

O. Ermakovaa,b, W. Paszkowicza, J. López-Solano c, A. Muñoz c and H. Dabkowska d aPolish Academy of Sciences, Institute of Physics, al. Lotników 32/46, Warszawa 02-668, Poland bRussian Academy of Sciences, Ural Division, Institute of Solid State Chemistry (ISSC), Pervomaiyskaya 91, Ekaterinburg 620219, Russian Federation cDepartamento de Física Fundamental II, MALTA Consolider Team and Instituto de Materiales y Nanotecnología, Universidad de La Laguna 38205, Tenerife, Spain dDepartment of Physics, McMaster University, Hamilton L8S 4M1, Canada

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Polycrystalline zircon-type dysprosium orthovanadate, DyVO4, prepared from a single crystal grown by slow cooling from PbO/PbF2 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(O2-)=0.4300(4); Z(O2-)=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 RVO4 family. In addition, density functional theory calculations were performed for the scheelite-type DyVO4; 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.

DOI: 10.12693/APhysPolA.121.920 PACS numbers: 42.70.Hj; 61.43.Bn, 61.66.Fn