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A full-band FPLAPW ...
A full-band FPLAPW plus k center dot p-method for solving the Kohn-Sham equation
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- Persson, Clas (författare)
- KTH,Tillämpad materialfysik
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Ambrosch-Draxl, Claudia (författare)
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(creator_code:org_t)
- Elsevier BV, 2007
- 2007
- Engelska.
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Ingår i: Computer Physics Communications. - : Elsevier BV. - 0010-4655 .- 1879-2944. ; 177:3, s. 280-287
- Relaterad länk:
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https://urn.kb.se/re...
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visa fler...
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https://doi.org/10.1...
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Abstract
Ämnesord
Stäng
- We have implemented a full-band k . p-approach into a full-potential linearized augmented plane wave (FPLAPW) code in order to more efficiently-and still accurately - calculate the electronic and optical properties of periodic crystalline solids within the Kohn-Sham singleelectron formalism. The validity of this full-band k - p-method is discussed as well as the convergence of the eigenvalues and eigenvectors with respect to basis set and k-mesh, with applications to the semiconductor ZnO and the metal Al. Moreover, the accuracy of the FPLAPW + k - p-method for computing the band structure and the dielectric function is demonstrated for the more complex materials YBa2Cu3O7 and poly(paraphenylene). For these structures, the full-band k - p-approach reduces the computational time by as much as 90%.
Nyckelord
- k center dot p
- full-potential LAPW
- electronic band structure
- optical properties
- Kohn-Sham equation
- electron-gas
- germanium
- silicon
- energy
- holes
Publikations- och innehållstyp
- ref (ämneskategori)
- art (ämneskategori)
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