Theoretical and experimental study of the structural stability of TbPO 4 at high pressures

Lopez-Solano, J; Rodriguez-Hernandez, P; Munoz, A; Gomis, O; Santamaria-Perez, D; Errandonea, D; Manjon, FJ; Kumar, RS; Stavrou, E; Raptis, C

dc.contributor.author	Lopez-Solano, J	en
dc.contributor.author	Rodriguez-Hernandez, P	en
dc.contributor.author	Munoz, A	en
dc.contributor.author	Gomis, O	en
dc.contributor.author	Santamaria-Perez, D	en
dc.contributor.author	Errandonea, D	en
dc.contributor.author	Manjon, FJ	en
dc.contributor.author	Kumar, RS	en
dc.contributor.author	Stavrou, E	en
dc.contributor.author	Raptis, C	en
dc.date.accessioned	2014-03-01T01:34:47Z
dc.date.available	2014-03-01T01:34:47Z
dc.date.issued	2010	en
dc.identifier.issn	1098-0121	en
dc.identifier.uri	https://dspace.lib.ntua.gr/xmlui/handle/123456789/20855
dc.subject	Experimental Study	en
dc.subject	High Pressure	en
dc.subject	Structural Stability	en
dc.subject.classification	Physics, Condensed Matter	en
dc.subject.other	GENERALIZED GRADIENT APPROXIMATION	en
dc.subject.other	RARE-EARTH ORTHOPHOSPHATES	en
dc.subject.other	INDUCED PHASE-TRANSITIONS	en
dc.subject.other	EU BINARY OXIDES	en
dc.subject.other	AB-INITIO	en
dc.subject.other	CRYSTAL STABILITY	en
dc.subject.other	SCHEELITE AWO(4)	en
dc.subject.other	MONAZITE-TYPE	en
dc.subject.other	ZIRCON-TYPE	en
dc.subject.other	TEMPERATURE	en
dc.title	Theoretical and experimental study of the structural stability of TbPO 4 at high pressures	en
heal.type	journalArticle	en
heal.identifier.primary	10.1103/PhysRevB.81.144126	en
heal.identifier.secondary	http://dx.doi.org/10.1103/PhysRevB.81.144126	en
heal.identifier.secondary	144126	en
heal.language	English	en
heal.publicationDate	2010	en
heal.abstract	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 ∼9.8 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→ SrUO4 -type sequence of stable structures with increasing pressure. In this sequence, sixfold P coordination is attained for the SrUO4 -type structure above 64 GPa. The whole sequence of transitions is discussed in association with the high-pressure structural behavior of oxides isomorphic to TbPO4. © 2010 The American Physical Society.	en
heal.publisher	AMER PHYSICAL SOC	en
heal.journalName	Physical Review B - Condensed Matter and Materials Physics	en
dc.identifier.doi	10.1103/PhysRevB.81.144126	en
dc.identifier.isi	ISI:000277210200056	en
dc.identifier.volume	81	en
dc.identifier.issue	14	en