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Can I get Bandgap of 3D material with 1D Hamiltonian 
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#1
Feb1814, 05:56 PM

P: 8

Hi All,
Greetings! I have a 3d material and I use result from first principal for getting the potential (U(x,y,z)). I then find average U(x) from U(x,y,z). Now if I write one dimensional Hamiltonian in X direction and use this value of U(x), can I get bandgap of the original 3d material (I am not interested to see the bandstructure, bandgap is what I need) Thanks, _Arya 


#2
Feb1914, 12:41 PM

P: 419

No. Why do you think this should be possible? A onedimensional chain of something is a completely different physical system than a 3d bulk material. (And that is not even considering the /massive/ approximations in what I can only guess you are doing)



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