[Pw_forum] A question about constructing model hamiltonian using PWSCF

[庞瑞(PANG Rui)]

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
 




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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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