Crystal stability and pressure‐induced phase transitions in scheelite AWO<sub>4</sub> (A = Ca, Sr, Ba, Pb, Eu) binary oxides. II: Towards a systematic understanding

Manjón, F. J.; Errandonea, Daniel; López-Solano, J.; Rodríguez‐Hernández, P.; Radescu, S.; Mújica, A.; Múñoz, A.; Garro, N.; Pellicer‐Porres, J.; Segura, A.; Ferrer-Roca, Ch.; Kumar, Ravhi S.; Tschauner, Oliver; Aquilanti, Giuliana

doi:10.1002/pssb.200672588

Cited by 35 publications

(23 citation statements)

References 32 publications

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“…2,29 We have studied the relative stability of 17 high-pressure candidate structures using the calculation method outlined in the previous section. Figure 1 shows a diagram of Bastide with all the structures analyzed in order to understand the pressure-induced phase transitions in rare-earth orthophosphates and, particularly, in TbPO 4 .…”

Section: Ab Initio Resultsmentioning

confidence: 99%

Theoretical and experimental study of the structural stability ofTbPO4at high pressures

et al. 2010

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We have performed a theoretical and experimental study of the structural stability of terbium phosphate at high pressures. Theoretical ab initio total-energy and lattice-dynamics calculations together with x-ray diffraction experiments have allowed us to completely characterize a phase transition at ϳ9.8 GPa from the zircon to the monazite structure. Furthermore, total-energy calculations have been performed to check the relative stability of 17 candidate structures at different pressures and allow us to propose the zircon→ monazite→ scheelite→ SrUO 4 -type sequence of stable structures with increasing pressure. In this sequence, sixfold P coordination is attained for the SrUO 4 -type structure above 64 GPa. The whole sequence of transitions is discussed in association with the high-pressure structural behavior of oxides isomorphic to TbPO 4 .

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Section: Ab Initio Resultsmentioning

confidence: 99%

Theoretical and experimental study of the structural stability ofTbPO4at high pressures

et al. 2010

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“…In the Bi 2 (MoO 4 ) 3 -type structure, La and W are, respectively, eightfold and sixfold coordinated, whereas in the p th 4 structure La is ninefold and W sixfold or eightfold coordinated, depending on the site. It should be noted that these coordinations are also usual for the high pressure phases of the better known ABX 4 compounds [32,[43][44][45].…”

Section: Pressure Evolution Of Raman Spectramentioning

confidence: 72%

Effect of pressure onLa2(WO4)3with a modulated scheelite-type structure

et al. 2014

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We have studied the effect of pressure on the structural and vibrational properties of lanthanum tritungstate La 2 (WO 4 ) 3 . This compound crystallizes under ambient conditions in the modulated scheelite-type structure known as the α phase. We have performed x-ray diffraction and Raman scattering measurements up to a pressure of 20 GPa, as well as ab initio calculations within the framework of the density functional theory. Up to 5 GPa, the three methods provide a similar picture of the evolution under pressure of α-La 2 (WO 4 ) 3 . At 5 GPa, we begin to observe some structural changes, and above 6 GPa we find that the x-ray patterns cannot be indexed as a single phase. However, we find that a mixture of two phases with C2/c symmetry accounts for all diffraction peaks. Our ab initio study confirms the existence of several C2/c structures, which are very close in energy in this compression range. According to our measurements, a state with medium-range order appears at pressures above 9 and 11 GPa, from x-ray diffraction and Raman experiments, respectively. Based upon our theoretical calculations we propose several high-pressure candidates with high cationic coordinations at these pressures. The compound evolves into a partially amorphous phase at pressures above 20 GPa.

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“…The only case for the scheelite to wolframite transition seems to be that of CdMoO 4 [246] which is a compound in the borderline of the stability of both structures according to the Bastide's diagram (see Refs. [240,247]). …”

Section: Featurementioning

confidence: 97%

Pressure‐induced structural phase transitions in materials and earth sciences

Manjón

Errandonea

2008

Physica Status Solidi (b)

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Pressure is an important thermodynamic parameter since it allows an increase of matter density by reducing volume. The reduction of volume by applying high pressures leads to an overall decrease of interatomic and intermolecular distances that allows exploring in detail atomic and molecular interactions. Therefore, high‐pressure research has improved our fundamental understanding of these interactions in solids, liquids and gasses. The study of the structure of matter under compression is a rapid developing field that is receiving increasing attention especially due to continuous experimental and theoretical developments. In this article, we give a brief description of the experimental and theoretical methods employed in the study of solid matter at high pressures and summarize the high‐pressure phases of the most relevant elements and inorganic compounds of the AX, A2X, AX2, ABX2, A2X3, ABX3, ABX4 and AB2X4 families giving an overview of the state of the art in high‐pressure research by highlighting recent discoveries, hot spots, controversial questions, and future directions of research. (© 2009 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)

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Crystal stability and pressure‐induced phase transitions in scheelite AWO₄ (A = Ca, Sr, Ba, Pb, Eu) binary oxides. II: Towards a systematic understanding

Cited by 35 publications

References 32 publications

Theoretical and experimental study of the structural stability ofTbPO4at high pressures

Theoretical and experimental study of the structural stability ofTbPO4at high pressures

Effect of pressure onLa2(WO4)3with a modulated scheelite-type structure

Pressure‐induced structural phase transitions in materials and earth sciences

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Crystal stability and pressure‐induced phase transitions in scheelite AWO4 (A = Ca, Sr, Ba, Pb, Eu) binary oxides. II: Towards a systematic understanding

Cited by 35 publications

References 32 publications

Theoretical and experimental study of the structural stability ofTbPO4at high pressures

Theoretical and experimental study of the structural stability ofTbPO4at high pressures

Effect of pressure onLa2(WO4)3with a modulated scheelite-type structure

Pressure‐induced structural phase transitions in materials and earth sciences

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Product

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Crystal stability and pressure‐induced phase transitions in scheelite AWO₄ (A = Ca, Sr, Ba, Pb, Eu) binary oxides. II: Towards a systematic understanding