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A full-band FPLAPW plus k center dot p-method for solving the Kohn-Sham equation
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- Persson, Clas (author)
- KTH,Tillämpad materialfysik
- Ambrosch-Draxl, Claudia (author)
- (creator_code:org_t)
- Elsevier BV, 2007
- 2007
- English.
- In: Computer Physics Communications. - : Elsevier BV. - 0010-4655 .- 1879-2944. ; 177:3, s. 280-287
- Journal article (peer-reviewed)
Abstract
Subject headings
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- 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%.
Keyword
- k center dot p
- full-potential LAPW
- electronic band structure
- optical properties
- Kohn-Sham equation
- electron-gas
- germanium
- silicon
- energy
- holes
Publication and Content Type
- ref (subject category)
- art (subject category)
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