1985
DOI: 10.1515/zna-1985-0301
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On the Role of the Nonlocal Hartree-Fock (HF) Exchange in Narrow-Band Materials

Abstract: The influence of the nonlocal Hartree-Fock (HF) exchange in narrow-band materials with finite band gaps is analyzed. The mean-field Hamiltonian in the crystal orbital (CO) basis contains two k-dependent matrix elements responsible for the dispersion of the one-electron levels: the classical tight-binding integrals (kinetic energy of the electrons) that decay exponentially as well as the (non)local exchange. The asymptotic behavior of the two-electron potential is determined by the fall-off of the intercell bon… Show more

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Cited by 8 publications
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References 54 publications
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