- Tytuł:
- Experimental and Theoretical Study of Zircon and Scheelite Phases of $DyVO_4$
- Autorzy:
-
Ermakova, O.
Paszkowicz, W.
López-Solano, J.
Muñoz, A.
Dabkowska, H. - Powiązania:
- https://bibliotekanauki.pl/articles/1431671.pdf
- Data publikacji:
- 2012-04
- Wydawca:
- Polska Akademia Nauk. Instytut Fizyki PAN
- Tematy:
-
42.70.Hj
61.43.Bn
61.66.Fn - Opis:
- 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.
- Źródło:
-
Acta Physica Polonica A; 2012, 121, 4; 920-927
0587-4246
1898-794X - Pojawia się w:
- Acta Physica Polonica A
- Dostawca treści:
- Biblioteka Nauki
Artykuł