Physics Commons^™

Molecular-Dynamics Simulations Of Some Baxf4 Compounds, John Flocken, Z. Mo, Wai-Ning Mei, John R. Hardy, Dorian Hatch

Physics Faculty Publications

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 …