High-pressure lattice-dynamics of NdVO4

被引：27

作者：

Panchal, V. ^{[1
]}

Errandonea, D. ^{[2
]}

Manjon, F. J. ^{[3
]}

Munoz, A. ^{[4
]}

Rodriguez-Hernandez, P. ^{[4
]}

Achary, S. N. ^{[5
]}

Tyagi, A. K. ^{[5
]}

机构：

[1] Royal Coll Arts Sci & Commerce, Mira Rd, Bombay 401107, Maharashtra, India

[2] Univ Valencia, MALTA Consolider Team, Dept Fis Aplicada ICMUV, Edificio Invest,C Dr Moliner 50, E-46100 Valencia, Spain

[3] Univ Politecn Valencia, MALTA Consolider Team, Inst Diseno Fabricac & Prod Automatizada, Camino de Vera S-N, E-46022 Valencia, Spain

[4] Univ La Laguna, MALTA Consolider Team, Inst Mat & Nanotecnol, Dept Fis Fundamental 2, Tenerife 38205, Spain

[5] Bhabha Atom Res Ctr, Div Chem, Bombay 400085, Maharashtra, India

来源：

JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS | 2017年 / 100卷

关键词：

Raman spectroscopy; Ab initio calculations; High pressure; Phase transitions; X-RAY-DIFFRACTION; ZIRCON-TYPE LAVO4; ELECTRONIC-PROPERTIES; SCHEELITE TUNGSTATES; PHASE-TRANSITIONS; RAMAN-SCATTERING; STABILITY; TRANSFORMATIONS; ORTHOVANADATE; PHONON;

D O I：

10.1016/j.jpcs.2016.10.001

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

High-pressure Raman-scattering measurements and ab initio calculations on NdVO4 have been carried out up to 30 GPa. Our combined experimental and theoretical study confirms that beyond 5.9 GPa NdVO4 undergoes an irreversible zircon to monazite transition. The coexistence of zircon and monazite phases is experimentally observed up to similar to 8 GPa (which agrees with the theoretical transition pressure), stabilizing the monazite phase as a single phase around 10 GPa. Calculations additionally predict the existence of a second high-pressure phase transition at 12.4 GPa. This reversible phase transition has been experimentally observed beyond 18.1 GPa and remains stable up to 30 GPa. The post-monazite phase is predicted to have a monoclinic structure isomorphic to the BaWO4-II type structure. The calculated structure for the three polymorphs of NdVO4 is reported and the pressure dependence of their Raman modes is discussed.

引用

页码：126 / 133

页数：8

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