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Effects of spin–orbit coupling on actinium under pressure
Author(s) -
RubioPonce A.,
Rivera J.,
Olguí n D.
Publication year - 2015
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.201451569
Subject(s) - actinide , plane wave , chemistry , spin–orbit interaction , phase diagram , hydrostatic pressure , lattice (music) , hydrostatic equilibrium , electronic structure , relativistic quantum chemistry , atomic physics , condensed matter physics , thermodynamics , physics , phase (matter) , computational chemistry , quantum mechanics , inorganic chemistry , organic chemistry , acoustics
Actinium (Ac) is a radioactive metal and the first element of the actinide series. At ambient conditions Ac crystallizes in the fcc lattice, however, up to date its phase diagram is unknown. In the present work, we have studied the structural and electronic properties of Ac under hydrostatic pressure assuming the fcc structure as well as three hypothetical structures, namely the hcp, bcc, and sc, and for pressures up to 100 GPa. From our calculations, we found only one structural transition allowed, from the fcc to hcp, our calculated pressure was 39.85 GPa. The calculations were performed by means of the full potential linearized augmented plane wave (FLAPW) method and the generalized gradient approximation (GGA) for the exchange–correlation energy, where we have included in our study the spin–orbit coupling which is important for heavy elements. The total energy results were fitted to the third order Birch–Murnaghan's equation of state.