Research Papers in Physics and Astronomy

 

Date of this Version

1994

Comments

Published in Phys. Rev. B 49, 5811 - 5816 (1994). Copyright © 1994 The American Physical Society. Used by permission.

Abstract

We have carried out molecular-dynamics simulations on BaXF4 compounds, where X is Mg, Mn, or Zn. Ab initio potentials, with no adjustable parameters, were used to obtain short-range interactions between ion pairs. We found a polar ground-state structure which is in agreement with the A21am space group reported experimentally. We were able to reverse polarization in BaMgF4 at high temperatures, using large fields, but were unable to reverse polarization in the other compounds. The second-order phase transition in the Mn compound at 250 K was reproduced. We believe this to be the first extension of molecular dynamics to materials consisting of chains of F octahedra.

Included in

Physics Commons

Share

COinS