Altered reactivity and the emergence of ionic metal ordered structures in Li-Cs at high pressures.

@article{Zhang2010AlteredRA,
  title={Altered reactivity and the emergence of ionic metal ordered structures in Li-Cs at high pressures.},
  author={Xiuwen Zhang and Alex Zunger},
  journal={Physical review letters},
  year={2010},
  volume={104 24},
  pages={245501}
}
We show how pressure fundamentally alters the repulsive nature of the nonreactive Li-Cs mixture, converting it from strongly phase separating at ambient pressure to strongly long-range ordering at high pressures. The ordered phases found via a global space group optimization within the density-functional theory are Li7Cs in the Cmmm structure, LiCs in the B2 structure, and Li7Cs in the C2/m structure. These structures are remarkably stabilized by a pressure-induced increase in charge transfer… CONTINUE READING