Published in

International Union of Crystallography, Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials, 3(70), p. 533-538, 2014

DOI: 10.1107/s2052520614010816

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A combined study of the equation of state of monazite-type lanthanum orthovanadate usingin situhigh-pressure diffraction andab initiocalculations

This paper was not found in any repository, but could be made available legally by the author.
This paper was not found in any repository, but could be made available legally by the author.

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Abstract

Lanthanum orthovanadate (LaVO4) is the only stable monazite-type rare-earth orthovanadate. In the present paper the equation of state of LaVO4is studied usingin situhigh-pressure powder diffraction at room temperature, andab initiocalculations within the framework of the density functional theory. The parameters of a second-order Birch–Murnaghan equation of state,i.e.those fitted to the experimental and theoretical data, are found to be in perfect agreement – in particular, the bulk moduli are almost identical, with values of 106 (1) and 105.8 (5) GPa, respectively. In agreement with recent reported experimental data, the compression is shown to be anisotropic. Its nature is comparable to that of some other monazite-type compounds. The softest compression direction is determined.