Scattering matrix of arbitrary tight-binding Hamiltonians

Tight-binding Hamiltonians for Carbon and Silicon1

We demonstrate that our tight-binding method { which is based on tting the energy bands and the total energy of rst-principles calculations as a function of volume { can be easily extended to accurately describe carbon and silicon. We present equations of state that give the correct energy ordering between structures. We also show that quantities that were not tted, such as elastic constants an...

Mobility Edge and Level Statistics of Random Tight-binding Hamiltonians

The energy level spacing distribution of a tight-binding hamiltonian is monitored across the mobility edge for a fixed disorder strength. Any mixing of extended and localized levels is avoided in the configurational averages, thus approaching the critical point very closely and with high energy resolution. By finite size scaling the method is shown to provide a very accurate estimate of the mob...

Energy Spectra and Eigenstates of Quasiperiodic Tight–Binding Hamiltonians

Accurate Tight-Binding Hamiltonians for 2D and Layered Materials

Luis A. Agapito, 2 Marco Fornari, 4 Davide Ceresoli, Andrea Ferretti, Stefano Curtarolo, 7 and Marco Buongiorno Nardelli 4, ∗ Department of Mechanical Engineering and Materials Science, Duke University, Durham, NC 27708, USA Department of Physics, University of North Texas, Denton, TX 76203, USA Department of Physics, Central Michigan University, Mt. Pleasant, MI 48859 Center for Materials Geno...

Accurate tight-binding Hamiltonians for two-dimensional and layered materials

Luis A. Agapito,1,2 Marco Fornari,3,4 Davide Ceresoli,5 Andrea Ferretti,6 Stefano Curtarolo,4,7 and Marco Buongiorno Nardelli2,4,* 1Department of Mechanical Engineering and Materials Science, Duke University, Durham, North Carolina 27708, USA 2Department of Physics, University of North Texas, Denton, Texas 76203, USA 3Department of Physics, Central Michigan University, Mount Pleasant, Michigan ...