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- Persson, ClasKTH,Tillämpad materialfysik (author)
A full-band FPLAPW plus k center dot p-method for solving the Kohn-Sham equation
- Article/chapterEnglish2007
Publisher, publication year, extent ...
- Elsevier BV,2007
- printrdacarrier
Numbers
- LIBRIS-ID:oai:DiVA.org:kth-16859
- https://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-16859URI
- https://doi.org/10.1016/j.cpc.2007.02.111DOI
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- Language:English
- Summary in:English
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- SwePubSwePub
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Notes
- QC 20100525
- 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%.
Subject headings and genre
- k center dot p
- full-potential LAPW
- electronic band structure
- optical properties
- Kohn-Sham equation
- electron-gas
- germanium
- silicon
- energy
- holes
Added entries (persons, corporate bodies, meetings, titles ...)
- Ambrosch-Draxl, Claudia (author)
- KTHTillämpad materialfysik (creator_code:org_t)
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- In:Computer Physics Communications: Elsevier BV177:3, s. 280-2870010-46551879-2944
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