Can we increase the limit of k-space region from 0,0 to

I want to simulate the Ultra-thin body Silicon for [0,0] to [1,0]  instead of [0,0] to [0.5,0] in k-space.I am unable to change that manually.Please can you help me out?

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### 1 Responses

1. Samik Mukherjee

Hi Akash,

To get the dispersion relation for a UTB , you have to specify the starting and ending kpoint in 2D reciprocal (kx1,ky1) and (kx2,ky2) , which I denote as [(kx1,ky1),(kx2,ky2)] .

To answer your question , there is no need to change to [(0,0),(0,1)] from [(0,0),(0,0.5)] .

The reciprocal lattice spans from [(0,-0.5),(0,+0.5) ] and is symmetric about (0,0) in both reciprocal directions. Therefore , having [(0,0),(0,+0.5)] is sufficient.

Please review how reciprocal lattice is defined in 2D. (Slide 24 of http://www.engr.sjsu.edu/rkwok/Phys175A/Chapter%202.pdf )

Also , please take a look at the input deck. The kspace points are defined as reciprocal. This means that if b1 and b2 are the reciprocal lattice vectors , then the starting point in kspace (0,0) corresponds to

(0,0) -> 0*b1 + 0*b2

And the terminating k-point (0,0.5) means

(0,0.5) -> 0*b1 + 0.5*b2

Similarly

(0.5,0) -> 0.5*b1 + 0*b2

Hope this explains.

Regards,

Samik