First-principles simulations of ionic molecular solids: The phase transitions in <span class="aps-inline-formula"><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><mrow><msub><mrow><mi mathvariant="normal">K</mi></mrow><mrow><mn>2</mn></mrow></msub></mrow></math></span><span class="aps-inline-formula"><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><mrow><msub><mrow><mi mathvariant="normal">SeO</mi></mrow><mrow><mn>4</mn></mrow></msub></mrow></math></span>

H. M. Lu; J. R. Hardy

doi:10.1103/PhysRevLett.64.661

First-principles simulations of ionic molecular solids: The phase transitions in $K_{2}$ ${SeO}_{4}$

H. M. Lu and J. R. Hardy

Phys. Rev. Lett. 64, 661 – Published 5 February 1990

Abstract

We present a new approach to first-principles simulations of the statics and dynamics of ionic molecular crystals. It is shown that the new method gives very realistic simulations of the phase transitions in $K_{2}$ ${SeO}_{4}$ and that a double-well type of structure in the potential-energy surface is the driving mechanism of these phase transitions.