A comparative first-principles study of the structural and electronic properties of the liquid Li-Si and Li-Ge alloys.

@article{Chiang2017ACF,
  title={A comparative first-principles study of the structural and electronic properties of the liquid Li-Si and Li-Ge alloys.},
  author={Han-Hsin Chiang and Chin-Lung Kuo},
  journal={The Journal of chemical physics},
  year={2017},
  volume={146 6},
  pages={
          064502
        }
}
We have performed a comparative first-principles study on the structural and electronic properties of the liquid Li1-xSix and Li1-xGex alloys over a range of composition from x = 0.09 to 0.50. Our calculations showed that Si and Ge atoms can exhibit very distinct local bonding characteristics as they were alloyed with the Li atoms in the liquid state, where Si atoms tended to form a variety of covalent bonding configurations while Ge atoms predominantly appeared as the isolated anions in the… CONTINUE READING
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