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A combined study of the equation of state of monazite‐type lanthanum orthovanadate using in situ high‐pressure diffraction and ab initio calculations
Author(s) -
Ermakova Olga,
LópezSolano Javier,
Minikayev Roman,
Carlson Stefan,
Kamińska Agata,
Głowacki Michał,
Berkowski Marek,
Mujica Andrés,
Muñoz Alfonso,
Paszkowicz Wojciech
Publication year - 2014
Publication title -
acta crystallographica section b
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.604
H-Index - 33
ISSN - 2052-5206
DOI - 10.1107/s2052520614010816
Subject(s) - monazite , lanthanum , ab initio , equation of state , diffraction , bulk modulus , chemistry , density functional theory , anisotropy , powder diffraction , lutetium , ab initio quantum chemistry methods , thermodynamics , materials science , crystallography , computational chemistry , inorganic chemistry , physics , yttrium , quantum mechanics , molecule , organic chemistry , nuclear physics , zircon , oxide
Lanthanum orthovanadate (LaVO 4 ) is the only stable monazite‐type rare‐earth orthovanadate. In the present paper the equation of state of LaVO 4 is studied using in situ high‐pressure powder diffraction at room temperature, and ab initio calculations 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.