Computer Physics Communications Program LibraryPrograms in Physics & Physical Chemistry |

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Manuscript Title: Band structure calculations of cubic metals, elementary
semiconductors and semiconductor compounds with spin-orbit
interaction. | ||

Authors: D.R. Masovic, F.R. Vukajlovic | ||

Program title: SPINORB | ||

Catalogue identifier: ACKV_v1_0Distribution format: gz | ||

Journal reference: Comput. Phys. Commun. 30(1983)207 | ||

Programming language: Fortran. | ||

Computer: CDC 3600. | ||

Operating system: SCOPE 6.3. | ||

RAM: 43K words | ||

Word size: 48 | ||

Keywords: K-space, Energy bands, Pseudopotential, Spin-orbit interaction, Solid state physics, Band structure. | ||

Classification: 7.3. | ||

Nature of problem:This work is concerned with the band structure calculations of metals, elementary semiconductors and semiconductor compounds with spin-orbit interaction included. | ||

Solution method:We applied the double expansion technique for the exact inclusion of the spin-orbit interaction influence in the band structure calculations of cubic metals, elementary semiconductors and semiconductor compounds. Our approach is based on the pseudopotential theory. The semiempirical variant of pseudopotential theory is the most successful in the description of electronic properties of crystals. In order to apply the the double expansion technique it is necessary to solve the eigenvalue problem of one electron pseudo-Hamiltonian without spin-orbit interaction. For this, we use Brust's modification of Lowdin's perturbation technique. The eigenfunctions obtained in this way have been used for the formation of new trial functions. After that, new trial functions have been applied for solving the eigenvalue problem of the Hamiltonian with spin-orbit term included, in the framework of the matrix method. | ||

Restrictions:Only applies to cubic metals, elementary semiconductors and semiconductor compounds. | ||

Running time:About 40 min for test. |

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