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A full-band FPLAPW ...
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Persson, ClasKTH,Tillämpad materialfysik
(författare)
A full-band FPLAPW plus k center dot p-method for solving the Kohn-Sham equation
- Artikel/kapitelEngelska2007
Förlag, utgivningsår, omfång ...
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Elsevier BV,2007
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printrdacarrier
Nummerbeteckningar
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LIBRIS-ID:oai:DiVA.org:kth-16859
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https://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-16859URI
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https://doi.org/10.1016/j.cpc.2007.02.111DOI
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Språk:engelska
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Sammanfattning på:engelska
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Ämneskategori:ref swepub-contenttype
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Ämneskategori:art swepub-publicationtype
Anmärkningar
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QC 20100525
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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%.
Ämnesord och genrebeteckningar
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k center dot p
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full-potential LAPW
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electronic band structure
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optical properties
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Kohn-Sham equation
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electron-gas
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germanium
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silicon
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energy
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holes
Biuppslag (personer, institutioner, konferenser, titlar ...)
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Ambrosch-Draxl, Claudia
(författare)
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KTHTillämpad materialfysik
(creator_code:org_t)
Sammanhörande titlar
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Ingår i:Computer Physics Communications: Elsevier BV177:3, s. 280-2870010-46551879-2944
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