Orbital phase and the sign of one-dimensional hopping
ID: orbital-phase-and-the-sign-of-one-dimensional-hopping
In an orthogonal one-orbital nearest-neighbor tight-binding model, the hopping integral is and the dispersion is the displayed cosine. Using the same orbital-phase convention at every site, equal s-orbital coefficients usually make a bonding state at the zone center, so and is a band minimum. For orbitals along the chain, with every positive lobe pointing right, equal site coefficients bring opposite-sign lobes together between atoms. This is antibonding; alternating coefficients are bonding, giving the usual and a band maximum at zero. Changing conventions requires transforming the Bloch basis consistently. The physical statement concerns the curvature and orbital character of a specified Bloch state, not an isolated hopping sign divorced from its basis.
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