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
Affiliated Institutions
Related Publications
Discrete Variational Method for the Energy-Band Problem with General Crystal Potentials
A general variational method for efficiently calculating energy bands and charge densities in solids is presented; the method can be viewed as a weighted local-energy procedure ...
Self-consistent cluster calculations with correct embedding for<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mn>3</mml:mn><mml:mi>d</mml:mi></mml:math>,<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mn>4</mml:mn><mml:mi>d</mml:mi></mml:math>, and some<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mi>sp</mml:mi></mml:math>impurities in copper
Self-consistent calculations are presented for the electronic structure of $3d$, $4d$, and some $\mathrm{sp}$ impurities in Cu. The calculations are based on density-functional ...
Precise density-functional method for periodic structures
A density-functional method for calculations on periodic systems (periodicity in one, two, or three dimensions) is presented in which all aspects of numerical precision are effi...
Adsorption of Cu and Ag atoms on Si(111) surfaces: Local density functional determination of geometries and electronic structures
The electronic structures, adsorption geometries, chemisorption energies, and vibrational frequencies of single Cu and Ag atoms on Si(111) surfaces are determined by self-consis...
Publication Info
- Year
- 1984
- Type
- article
- Volume
- 53
- Issue
- 27
- Pages
- 2571-2574
- Citations
- 2732
- Access
- Closed
External Links
Social Impact
Altmetric
PlumX Metrics
Social media, news, blog, policy document mentions
Citation Metrics
2732
OpenAlex
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