TY - JOUR
T1 - Theoretical and experimental study of the structural stability of TbPO 4 at high pressures
AU - López-Solano, J.
AU - Rodríguez-Hernández, P.
AU - Muñoz, A.
AU - Gomis, O.
AU - Santamaría-Perez, D.
AU - Errandonea, D.
AU - Manjón, F. J.
AU - Kumar, R. S.
AU - Stavrou, E.
AU - Raptis, C.
PY - 2010/4/30
Y1 - 2010/4/30
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=77955219784&partnerID=8YFLogxK
U2 - 10.1103/PhysRevB.81.144126
DO - 10.1103/PhysRevB.81.144126
M3 - 文章
AN - SCOPUS:77955219784
SN - 1098-0121
VL - 81
JO - Physical Review B - Condensed Matter and Materials Physics
JF - Physical Review B - Condensed Matter and Materials Physics
IS - 14
M1 - 144126
ER -