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The three-center integrals involve hopping matrix elements between orbitals centered at second neighbor sites (A and B) whose values depend on the position of the common nearest-neighbor site (C) in the zinc-blende structure. For distorted configurations, the relative displacement between A and B has been taken into account in the direction cosines (Ref. 29), while the displacement of C with respect to A and B has been taken into account by interpolating linearly from the perfect structure matrix elements (Ref. 27) according to the deviation in the position of C with respect to the AB line
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The three-center integrals involve hopping matrix elements between orbitals centered at second neighbor sites (A and B) whose values depend on the position of the common nearest-neighbor site (C) in the zinc-blende structure. For distorted configurations, the relative displacement between A and B has been taken into account in the direction cosines (Ref. 29), while the displacement of C with respect to A and B has been taken into account by interpolating linearly from the perfect structure matrix elements (Ref. 27) according to the deviation in the position of C with respect to the AB line.
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