Dear all
It is popular recent years that using wannier function to construct a tight
binding model. But recently in a textbook(Fundamentals of Semiconductors,Peter
Y. Yu, Manuel Cardona,Springer,2010), I found that they proposed to do the same
job. I tried to transform the KS hamiltionian of graphene back to atomic
orbital representation with the transform matrix provided by projwfc.x, found
it gave a reasonable result, at least the pz-pz hopping is 2.8 eV, quite close
to the value in wannier representation. So my question is what is the drawback
of using Lowdin orbitals so that everyone use wannier function? Or is there any
misundertanding of me in using these conception?
Welcome for any suggestion.
Sincerely
PangRui
------------------
庞瑞(PANG Rui)
South University of Science and Technology of China/Department of Physics
No.1088,Xueyuan Road, Shenzhen,Guangdong
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