Bulletin of the American Physical Society
APS March Meeting 2011
Volume 56, Number 1
Monday–Friday, March 21–25, 2011; Dallas, Texas
Abstract: C1.00174 : Magnetic and thermodynamic properties of Americium-II: An \textit{Ab Initio }Study
Author:
Hybrid density functional theory based method has been used to study the
structural, magnetic, electronic, and thermodynamic properties of
Americium-II. Non-magnetic, ferromagnetic (FM), and anti-ferromagnetic (AFM)
configurations without and with spin-orbit coupling (SOC) have been
considered. The experimental NM ground state configuration is indeed
obtained for Am-II at a level of 40{\%} HF exchange with SOC and the
computed structural properties and electronic density of states are in good
agreement with experimental observations. The importance of SOC is found to
be significant. The phonon related properties of Am-II are presented for the
NM ground state configuration and the computed heat capacity and entropy are
in good agreement with the experimental measurements. The lattice constant,
bulk modulus, heat capacity, and entropy of Am-II are predicted to be 9.44
a.u., 21.7 GPa, 24.3 JK$^{-1}$mol$^{-1}$, and 55.7 JK$^{-1}$mol$^{-1}$,
respectively.
To cite this abstract, use the following reference: http://meetings.aps.org/link/BAPS.2011.MAR.C1.174
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