Abstract
The minimal base of muffin-tin orbitals is transformed exactly into a tight-binding base. The linear transformations, the orbitals, and the Hamiltonian, overlap, and Green's function matrices are expressed in terms of one matrix, the canonical structure matrix ${S}_{\mathrm{ij}}$. It vanishes beyond second-nearest neighbors and is tabulated. Tight-binding two-center forms with transfer integrals proportional to ${S}_{\mathrm{ij}}$ are derived.
Keywords
Tight bindingPhysicsAtomic orbitalHamiltonian (control theory)Mathematical physicsHamiltonian matrixQuantum mechanicsElectronic structureMathematicsSymmetric matrixEigenvalues and eigenvectors
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Publication Info
- Year
- 1984
- Type
- article
- Volume
- 53
- Issue
- 27
- Pages
- 2571-2574
- Citations
- 2732
- Access
- Closed
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Cite This
O. K. Andersen,
O. Jepsen
(1984).
Explicit, First-Principles Tight-Binding Theory.
Physical Review Letters
, 53
(27)
, 2571-2574.
https://doi.org/10.1103/physrevlett.53.2571
Identifiers
- DOI
- 10.1103/physrevlett.53.2571