Ionic Displacement Correlations From the Zero-Point Motion of Pressurized Solid Argon
H M. Lawler, E K. Chang, Eric L. Shirley
We have performed first principles calculations of the elastic constants and phonon dispersion for solid argon at pressure ranging from 3.1 GPa to 70 Gpa. We also report our calculations of the spatial correlation function for the ground and its pressure dependence. Arbitrary Cartesian displacements and lattic-site separations are considered. Analytical results, which rely only on knowledge of the elastic constants, are compared with results based on the calculated phonon dispersion throughout the Brillouin zone, and agree satisfactorily. The correlations are presented for pressures ranging from 3.1 Gpa to 70 Gpa, and the results suggest that the anharmonic character of the crystal's ground state is more significant at low pressure.
Physical Review B (Condensed Matter and Materials Physics)
abinitio, argon, correlation function, first-principles, ion displacement
, Chang, E.
and Shirley, E.
Ionic Displacement Correlations From the Zero-Point Motion of Pressurized Solid Argon, Physical Review B (Condensed Matter and Materials Physics)
(Accessed June 3, 2023)