A full-band FPLAPW plus k center dot p-method for solving the Kohn-Sham equation

Ambrosch-Draxl, Claudia (författare)

(creator_code:org_t)

Elsevier BV, 2007
2007
Engelska.
Ingår i: Computer Physics Communications. - : Elsevier BV. - 0010-4655 .- 1879-2944. ; 177:3, s. 280-287

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Abstract Ämnesord

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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%.

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