Open AccessStudy of phase transition of HoVO4 under high pressure by Raman scattering and ab initio calculations
Author(s) -
Yuanzheng Chen,
Shuo Li,
Liang Li,
Zhiwei Men,
Zhanlong Li,
ChiaChung Sun,
Zuowei Li,
Mi Zhou
Publication year - 2013
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.62.246101
Subject(s) - scheelite , raman spectroscopy , ab initio , materials science , phase transition , raman scattering , zircon , phase (matter) , diamond anvil cell , ab initio quantum chemistry methods , high pressure , thermodynamics , chemistry , optics , physics , molecule , organic chemistry , nuclear physics , tungsten , metallurgy
The aim of this work is to confirm that the HoVO4 has a zircon-to-scheelite phase transition as reported in ScVO4 and YVO4. Firstly, we prepare HoVO4 samples used in the experiments by solid state reaction of appropriate quantities of pre-dried Ho2O3 and V2O5. And the Raman spectra of HoVO4 are measured in a pressure range from ambient pressure to 21.25 GPa at room temperature by using a diamond anvil cell. The discontinuities on Raman mode shifts and the occurrence of new Raman bands provide strong evidence for a phase transition at 9.3 GPa. Secondly, ab initio calculations are performed and the results reveal a zircon-type (I41/amd) to scheelite-type (I41/a) structure in this phase transition. The results are compared with those previously reported for the relevant ScVO4 and YVO4 with a common zircon-to-scheelite phase transition, mainly duo to volume collapses. The results in this work may improve our understanding of the high phase and structure of HoVO4 and benefit the application of this material.