Abstract
A general method for the calculation of electronic states in solids and molecules is proposed. As in the augmented-plane-wave scheme, we use the variational principle for the Hamiltonian in an energy-dependent basis. The basis functions, so-called muffin-tin orbitals, are generalizations of Heine's resonant orbitals. For a muffin-tin potential, the secular matrix has form $(1+\ensuremath{\Lambda}U)\ensuremath{\Lambda}$, where $\ensuremath{\Lambda}$ is the matrix of the Korringa-Kohn-Rostoker (KKR) method and $U$ is a simple matrix element of the potential. In contrast to the KKr scheme, the present method easily includes perturbations to the muffin-tin Hamiltonian.
Keywords
Hamiltonian (control theory)Atomic orbitalPhysicsQuantum mechanicsLambdaHamiltonian matrixTinElectronic structureMatrix (chemical analysis)Condensed matter physicsMathematical physicsEigenvalues and eigenvectorsMaterials scienceMathematicsSymmetric matrixElectron
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Publication Info
- Year
- 1971
- Type
- article
- Volume
- 4
- Issue
- 4
- Pages
- 1064-1069
- Citations
- 71
- Access
- Closed
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Cite This
O. K. Andersen,
R. V. Kasowski
(1971).
Electronic States as Linear Combinations of Muffin-Tin Orbitals.
Physical review. B, Solid state
, 4
(4)
, 1064-1069.
https://doi.org/10.1103/physrevb.4.1064
Identifiers
- DOI
- 10.1103/physrevb.4.1064