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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