Questions tagged [tight-binding]

Questions related to the tight binding method in materials science.

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How to understand the time-reversal symmetry in graphene?

A lot of references say that the Dirac cone in graphene is protected by inversion and time-reversal symmetries. How can one understand this statement? How can one show explicitly that the gapless ...
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17 votes
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Benchmark transition state geometries in condensed phases

I'm seeking references/benchmarks for transition state geometries of reactions in condensed phases like crystals, zeolites, or surfaces. Basically the system just needs to be considered big, yet ...
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How to use wavefunctions/density to determine which orbitals lead to edge states?

I have a large matrix for a 1D zigzag edge model of an otherwise $3\times 3$ tight-binding Hamiltonian (3 basis functions, each corresponding to an atomic orbital), involving the variable $k_x$. The ...
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