[Back]

M. Weinert, G. Schneider, R. Podloucky, J. Redinger:
"FLAPW: applications and implementations";
Journal of Physics: Condensed Matter, 21 (2009), 0842011 - 08420114.

Modern material design involves a close collaboration between experimental and computational
materials scientists. To be useful, the theory must be able to accurately predict the stability and
properties of new materials, describe the physics of the experiments, and be applicable to new
and complex structures-the all-electron full-potential linearized augmented plane wave
(FLAPW) is one such method that provides the requisite level of numerical accuracy, albeit at
the cost of complexity. Technical aspects and modifications related to the choice of basis
functions (energy parameters, core-valence orthogonality, extended local orbitals) that affect
the applicability and accuracy of the method are described, as well as an approach for obtaining
k-independent matrix elements. The inclusion of external electric fields is illustrated by results
for the induced densities at the surfaces of both magnetic and non-magnetic metals, and the
relationship to image planes and to nonlinear effects such as second harmonic generation. The
magnetic coupling of core hole excitations in Fe, the calculation of intrinsic defect formation
energies, the concentration-dependent chemical potentials, entropic contributions, and the
relative phase stability of Zr-rich Zr-Al alloys are also discussed.\