Band connectivity for topological quantum chemistry: Band structures as a graph theory problem
نویسندگان
چکیده
منابع مشابه
Extended Hückel theory for band structure , chemistry , and transport .
In this second paper, we develop transferable semiempirical extended Hückel theoretical EHT parameters for the electronic structure of another technologically important material, namely, silicon. The EHT parameters are optimized to experimental target values of the band dispersion of bulk silicon. We quantitatively benchmark our parameters to bulk electronic properties such as band edge energie...
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ژورنال
عنوان ژورنال: Physical Review B
سال: 2018
ISSN: 2469-9950,2469-9969
DOI: 10.1103/physrevb.97.035138