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American Physical Society, Physical review B, 14(81)

DOI: 10.1103/physrevb.81.144126

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Theoretical and experimental study of the structural stability ofTbPO4at high pressures

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This paper is available in a repository.

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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.