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A full-band FPLAPW plus k center dot p-method for solving the Kohn-Sham equation
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.ORCID iD: 0000-0002-9050-5445
2007 (English)In: Computer Physics Communications, ISSN 0010-4655, E-ISSN 1879-2944, Vol. 177, no 3, 280-287 p.Article in journal (Refereed) Published
Abstract [en]

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%.

Place, publisher, year, edition, pages
2007. Vol. 177, no 3, 280-287 p.
Keyword [en]
k center dot p, full-potential LAPW, electronic band structure, optical properties, Kohn-Sham equation, electron-gas, germanium, silicon, energy, holes
URN: urn:nbn:se:kth:diva-16859DOI: 10.1016/j.cpc.2007.02.111ISI: 000248640100002ScopusID: 2-s2.0-34347332338OAI: diva2:334902
QC 20100525Available from: 2010-08-05 Created: 2010-08-05Bibliographically approved

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