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General Questions and Answers / calculateEnergyBands() and hexagonal lattice
« on: May 7, 2009, 01:06 »
Hello,
I have a question about using calculateEnergyBands() on hexagonal lattice (specifically 2D graphene sheet).
I was wondering, since the manual said " The k-points are dimensionless, and given in units of the reciprocal lattice vectors. " - does that means that when calculateEnergyBands() takes in a set of k-points (n1, n2, n3), it is actually multiples of the reciprocal vectors.
What I'd like know is, if I say a k-point is (n1, n2, n3) and the reciprocal vectors are a,b,c (a=b for hexagonal lattice) then the k-point would be located at (n1*a, n2*a, n3*c) in reciprocal space?
I have a question about using calculateEnergyBands() on hexagonal lattice (specifically 2D graphene sheet).
I was wondering, since the manual said " The k-points are dimensionless, and given in units of the reciprocal lattice vectors. " - does that means that when calculateEnergyBands() takes in a set of k-points (n1, n2, n3), it is actually multiples of the reciprocal vectors.
What I'd like know is, if I say a k-point is (n1, n2, n3) and the reciprocal vectors are a,b,c (a=b for hexagonal lattice) then the k-point would be located at (n1*a, n2*a, n3*c) in reciprocal space?