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Published in 2023 at "Nano letters"
DOI: 10.1021/acs.nanolett.3c00875
Abstract: In this work, we determined the phase diagram and electronic properties of the Li-Cs system by using an evolutionary crystal structure prediction algorithm coupled with first-principles calculations. We found that Li-rich compounds are more easily…
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Keywords:
topology;
system;
novel topological;
topological motifs ... See more keywords