TY  - JOUR
AU  - Paszkowicz, Wojciech
AU  - Ermakova, Olga
AU  - López-Solano, Javier
AU  - Mujica, Andres
AU  - Munoz, Alfonso
AU  - Minikayev, Roman
AU  - Lathe, Christian
AU  - Gierlotka, Stanislaw
AU  - Nikolaenko, Irina
AU  - Dabkowska, Hanna
TI  - Equation of state of zircon-and scheelite-type dysprosium orthovanadates: a combined experimental and theoretical study
JO  - Journal of physics / Condensed matter
VL  - 26
IS  - 2
SN  - 0953-8984
CY  - Bristol
PB  - IOP Publ.
M1  - PUBDB-2015-00793
SP  - 025401
PY  - 2014
AB  - Dysprosium orthovanadate, DyVO4, belongs to a family of zircon-type orthovanadates showing a phase transition to scheelite-type structures at moderate pressures below 10 GPa. In the present study, the equations of state (EOSs) for both these phases were determined for the first time using high-pressure x-ray diffraction experiments and ab initio calculations based on the density functional theory. Structural parameters forscheelite-type DyVO4 were calculated from x-ray powder diffraction data as well. The high-pressure experiments were performed under pseudo-hydrostatic conditions at pressures up to 8.44 GPa and 5.5 GPa for the stable zircon-type and metastable (quenched) scheelite-type samples, respectively. Assuming as a compression model the Birch–Murnaghan EOS, we obtained the EOS parameters for both phases. The experimental bulk moduli .K0/ for zircon-type and scheelite-type DyVO4 are 118(4) GPa and 153(6) GPa, respectively. Theoretical equations of state were determined by ab initio calculations using the PBE exchange–correlation energy functional of Perdew, Burke, and Ernzerhof. These calculations provide K0 values of 126.1 GPa and 142.9 GPa for zircon-type and scheelite-type DyVO4, respectively. The reliability of the present experimental and theoretical results is supported by (i) the consistency between the values yielded by the two methods (the discrepancy in K0 is as low as about 7
LB  - PUB:(DE-HGF)16
UR  - <Go to ISI:>//WOS:000328329700006
C6  - pmid:24305496
DO  - DOI:10.1088/0953-8984/26/2/025401
UR  - https://bib-pubdb1.desy.de/record/206288
ER  -