[QE-users] Projected bulk band structure - how to?

[Christoph Wolf]

Dear all,

I apologize for this fairly general question but after several hours of
reading I cannot quite wrap my head around how to calculate the "projected
bulk" band structure (to identify surface states).

I tried the fairly simple (001) surface of Ag but I am quite sure I am
doing something wrong.

I can construct a slab model (lets assume an orthorhombic cell with lattice
vectors (a,0,0), (0,a,) and (0,0,b)) exposing the 001 surface and calculate
a "x-y" band structure along a high symmetry path, e.g.  Gamma - X - M -
Gamma (where X=(0.5, 0,0), M=(0.5, 0.5,0) in crystal_b coordinates).

Silver bulk (fcc) has different basis vectors (ibrav=2: v1 = (a/2)(-1,0,1),
v2 = (a/2)(0,1,1), v3 = (a/2)(-1,1,0)). Now I want to project the fcc BZ
onto the 2-D BZ from the slab (or is this already wrong?), I take the path
from G(0,0,0) to X(0.5,0,0) as an example. How do I define the equivalent
"bulk" band circuit for the "bands" calculation?

Any hint is greatly appreciated - thank you for your time and effort!

Best,
Chris



-- 
Postdoctoral Researcher
Center for Quantum Nanoscience, Institute for Basic Science
Ewha Womans University, Seoul, South Korea
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