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Hydrogen segregation and its roles in structural stability and metallization: silane under pressure

We present results from first-principles calculations on silane (SiH(4)) under pressure. We find that a three dimensional P-3 structure becomes the most stable phase above 241 GPa. A prominent structural feature, which separates the P-3 structure from previously observed/predicted SiH(4) structures,...

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Bibliografske podrobnosti
izdano v:Sci Rep
Main Authors: Cui, Wenwen, Shi, Jingming, Liu, Hanyu, Yao, Yansun, Wang, Hui, Iitaka, Toshiaki, Ma, Yanming
Format: Artigo
Jezik:Inglês
Izdano: Nature Publishing Group 2015
Teme:
Online dostop:https://ncbi.nlm.nih.gov/pmc/articles/PMC4533316/
https://ncbi.nlm.nih.gov/pubmed/26266340
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1038/srep13039
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