|
International
Tables for Crystallography Volume D Physical properties of crystals Edited by A. Authier © International Union of Crystallography 2006 |
International Tables for Crystallography (2006). Vol. D. ch. 2.2, p. 302
Section 2.2.11.4. APW (augmented plane wave) and LAPW methods
a
Institut für Materialchemie, Technische Universität Wien, Getreidemarkt 9/165-TC, A-1060 Vienna, Austria |
The partition of space (i.e. the unit cell) between (non-overlapping) atomic spheres and an interstitial region (see Fig. 2.2.12.1![[link]](/graphics/greenarr.gif)
) is used in several schemes, one of which is the augmented plane wave (APW) method, originally proposed by Slater (Slater, 1937) and described by Loucks (1967), and its linearized version (the LAPW method), which is chosen as the one representative method that is described in detail in Section 2.2.12.
The basis set is constructed using the muffin-tin approximation (MTA) for the potential [see the discussion below in connection with (2.2.12.5)]. In the interstitial region the wavefunction is well described by plane waves, but inside the spheres atomic-like functions are used which are matched continuously (at the sphere boundary) to each plane wave.
References
Loucks, T. L. (1967). Augmented plane wave method. New York, Amsterdam: W. A. Benjamin, Inc.Google Scholar
Slater, J. C. (1937). Wavefunctions in a periodic crystal. Phys. Rev. 51, 846–851.Google Scholar
