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- Persson, Clas, et al.
(författare)
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A full-band FPLAPW plus k center dot p-method for solving the Kohn-Sham equation
- 2007
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Ingår i: Computer Physics Communications. - : Elsevier BV. - 0010-4655 .- 1879-2944. ; 177:3, s. 280-287
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Tidskriftsartikel (refereegranskat)abstract
- 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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| 3. |
- Reyes-Huamantinco, Andrei, et al.
(författare)
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Stacking-fault energy and anti-Invar effect in Fe-Mn alloy from first principles
- 2012
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Ingår i: Physical Review B. Condensed Matter and Materials Physics. - 1098-0121 .- 1550-235X. ; 86:6, s. 060201-
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Tidskriftsartikel (refereegranskat)abstract
- Based on state-of-the-art density-functional-theory methods we calculate the stacking-fault energy of the prototypical high-Mn steel Fe-22.5 at% Mn between 300 and 800 K. We estimate magnetic thermal excitations by considering longitudinal spin fluctuations. Our results demonstrate that the interplay between the magnetic excitations and the thermal lattice expansion is the main factor determining the anti-Invar effect, the hcp-fcc transformation temperature, and the stacking-fault energy, all of which are in good agreement with measurements.
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