Plane-augmented waves

Other methods for detennining the energy band structure include cellular methods. Green fiinction approaches and augmented plane waves [2, 3]. The choice of which method to use is often dictated by die particular system of interest. Details in applying these methods to condensed matter phases can be found elsewhere (see section B3.2). 

We now discuss the most important theoretical methods developed thus far the augmented plane wave (APW) and the Korringa-Kolm-Rostoker (KKR) methods, as well as the linear methods (linear APW (LAPW), the linear miiflfm-tin orbital [LMTO] and the projector-augmented wave [PAW]) methods. 

Figure B3.2.4. A schematic illustration of an energy-independent augmented plane wave basis fimction used in the LAPW method. The black sine fimction represents the plane wave, the localized oscillations represent the augmentation of the fimction inside the atomic spheres used for the solution of the Sclirodinger equation. The nuclei are represented by filled black circles. In the lower part of the picture, the crystal potential is sketched.

Floizwarth N A W, Matthews G E, Dunning R B, Tackett A R and Zeng Y 1997 Comparison of the pro]ector augmented-wave, pseudopotentlal and linearized augmented-plane-wave formalisms for density-functional calculations of solids Phys. Rev. B 55 2005... 

Jansen H J F and Freeman A J 1984 Total-energy full-potential linearized augmented plane-wave method for bulk solids electronic and structural properties of tungsten Phys. Rev. B 30 561-9... 

APW (augmented plane wave) a band structure computation method atomic mass unit (amu) atomic unit of mass... 

One of the most accurate approaches to solve the LDF equations for the single slab geometry is the full-potential linearized augmented plane wave (FLAPW) method (10). Here, we highlight only the essential characteristics of this approach for further details the reader is referred to a recent review article (11). 

Theileis, V. and Bross, H. (2000) Relativistic modified augmented plane wave method and its application to the electronic structure of gold and platinum. Physical Review B - Condensed Matter, 62, 13338-13346. 

Wdowik, U.D., Ruebenbauer, K. Calibration of the isomer shift for the 77.34 keV transition in 197-Au using the full-potential linearized augmented plane-wave method. J. Chem. Phys. 129 (10), 104504 (2008)... 

Hamada, N. and Ohnishi, S. (1986) Self-interaction correction to the local-density approximation in the calculation of the energy band gaps of semiconductors based on the full-potential linearized augmented-plane-wave method, Phys. Rev., B34,9042-9044. 

Blaha, P., Schwarz, K., Dufek, P. et al. (1995) WIEN95 A Full Potential Linearized Augmented Plane Wave Package for Calculating Crystal Properties. Technical University, Vienna. 

Knight shift in p-type PbTe has been calculated based on relativistic augmented plane wave functions [227]. 

Figure 1. The (augmented plane wave) wave function produced by a combination of atomic states with a free electron wave function between the ion cores."...

APW, see Augmented-plane-wave Archetype molecules, 32 164-165, 171 Arenes... 

Augmented-plane-wave method, 34 246 Austemite, decarburization of, 21 332-334 Autocatalysis, 25 275, 34 15, 36 Automobile exhaust emission control, 34 275, 278... 

FLAPW Full potential linearised augmented plane wave Jansen and Freeman (1984)... 

A number of theoretical calculations are available for comparison with the experimental results on Be metal. The increase of the valence density in the tetrahedral holes is well reproduced by both the early augmented plane wave (APW) calculation of Inoue and Yamashita (1973), and the all-electron HF-LCAO calculation of Dovesi et al. (1982), but the latter gives somewhat better agreement with the experimental results. 

The local density approximation (LDA) and GGA within a plane-wave pseudopotential method was used in Ishibashi and Kohyama (2000) while DFT within the linearized augmented plane wave (LAPW) approach was employed in Sing et al. (2003b). 

FPLAPW full-potential linearized augmented plane wave... 

Calculated and experimental percent relaxations for various (0001) terminations of a-FejC. The DMol calculations were done according to the method outlined in [85]. LAPW refers to linear augmented plane wave calculations. 

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