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units in the band plots
Date: 2016/06/03 00:57
Name: PR

Can somebody please comment on the units of the band plots?

I want to have E-K band plot which E is in Hartree and K is in units of 1/Bohr

So as far as I know the units of E in band plot is eV so I easily convert it to Hartree by multiplying the E by 0.0367493.

However I am not sure about the units of K. It seems that the units of K is in 1/A?

So to calculate the effective mass is it enough to devide the K vercotr by 1.889725989 to convert the units to 1/Bohr and then calculate the curvature of E-K?

Is the 2Pi/a already there in the k-spacing?

I would be grateful if somebody can comment on this.
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Re: units in the band plots ( No.1 )
Date: 2016/06/05 11:24
Name: T. Ozaki


The k-vector is given by

k = ka*ra + kb*rb + kc*rc

with the reciprocal vectors ra, rb, and rc defined by

ra = 2*pi/V b x c
rb = 2*pi/V c x a
rc = 2*pi/V a x b

where x stands for cross product, and V is the volume of Brillouin given by a.(b x c).
Then, k is defined in unit of 1/Bohr, not 1/A as you considered.
Once you figure out the relations above, it is easy to convert them.



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