Band structure calculations of cubic metals, elementary semiconductors and semiconductor compounds with spin-orbit interaction
✍ Scribed by D.R. Mas̆ović; F.R. Vukajlović
- Publisher
- Elsevier Science
- Year
- 1983
- Tongue
- English
- Weight
- 646 KB
- Volume
- 30
- Category
- Article
- ISSN
- 0010-4655
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✦ Synopsis
Method of solution We applied the double expansion technique for the exact Catalogue number: ACKV inclusion of the spin-orbit interaction influence in the band structure calculations of cubic metals, elementary semiconducP rogram obtainable from: CPC Program Library, Queen's Urn-tots and semiconductor compounds. Our approach is based on versity of Belfast, N. Ireland (see application form in this issue) the pseudopotential theory. The semiempincal vanant of pseudopotential theory is the most successful in the description of Computer: CDC-3600; Installation: Boris Kidrië Institute of electronic properties of crystals. In order to apply the double Nuclear Sciences, Belgrade expansion technique it is necessary to solve the eigenvalue problem of one electron pseudo-Hamiltonian without Operating system: SCOPE 6,3 spin-orbit interaction. For this, we use Brust's modification of Lbwdin's perturbation technique [1]. The eigenfunctions ob-Programming language used: FORTRAN tamed in this way have been used for the formation of new trial functions. After that, new trial functions have been applied for High speed storage required: 43536 words solving the eigenvalue problem of the Hamiltonian with spin-orbit term included, in the framework of the matrix No. of bits in a word: 48 method [2]. Peripheral used: CR Restrictions on the complexity of the problem Only applies to cubic metals, elementary semiconductors and No. of lines in combined program and test deck: 1350 semiconductor compounds. CPC library subprograms used: AAAF, AARC (included in Typical running time deck) About 40 mm for test.