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Theoretical study of protactinium at high pressure

  • Börje Johansson (a1), Sa Li (a2), Eyvaz Eyvaz (a3) and Rajeev Ahuja (a4)

Abstract

We have studied the crystal structure of Pa metal under high pressure by means of first-principles calculations based on the density functional theory (DFT) using the generalized gradient approximation (GGA). The body centered tetragonal (bct) to orthorhombic (α-U) phase transition was calculated to take place at 29 GPa and with a volume change of 1.3%. The calculated c/a for the bct phase reaches the ideal c/a value (0.816) at around 50 GPa. A bulk modulus of 113 GPa was derived from a Murnaghan equation of state (EOS) fitting procedure. Our results are in general good agreement with recent experiment performed by Haire et al. [Phys. Rev. B 67, 134101 (2003)]. We have also calculated the phonon spectrum for fcc, bct and bcc Pa. The latter gives imaginary frequencies showing the low temperature instability of this crystallographic phase for Pa.

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Keywords

Theoretical study of protactinium at high pressure

  • Börje Johansson (a1), Sa Li (a2), Eyvaz Eyvaz (a3) and Rajeev Ahuja (a4)

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