Full-potential linear augmented plane-wave method

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... 

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. 

As mentioned earlier, the existence of surface shifted core levels has been questioned.6 Calculated results for TiC(lOO) using the full potential linearized augmented plane wave method (FLAPW) predicted6 no surface core level shift in the C Is level but a surface shift of about +0.05 eV for the Tis levels. The absence of a shift in the C Is level was attributed to a similar electrostatic potential for the surface and bulk atoms in TiC. The same result was predicted for TiN because its ionicity is close to that of TiC. This cast doubts on earlier interpretations of the surface states observed on the (100) surface of TiN and ZrN which were thought to be Tamm states (see references given in Reference 4), i.e. states pulled out of the bulk band by a shift in the surface layer potential. High resolution core level studies could possibly resolve this issue, since the presence of surface shifted C Is and N Is levels could imply an overall electrostatic shift in the surface potential, as suggested for the formation of the surface states. 

We employed density functional calculations using the ultrasoft pseudopotential plane wave method to investigate the CHQ nanotubes and the encapsulated silver nanowires. The local density approximation (LDA) of Ceperley and Alder and Vanderbilt pseudopotential was employed and the cutoff energy of the plane wave basis set was 20 Ry [27,182-185]. Full-potential linearized augmented plane wave method calculations were also carried out on the isolated silver nanowire [195-197]. To check the reliability of our... 

FLAPW Full-potential linearized-augmented-plane-wave method... 

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). 

There are a number of band-structure methods that make varying approximations in the solution of the Kohn-Sham equations. They are described in detail by Godwal et al. (1983) and Srivastava and Weaire (1987), and we shall discuss them only briefly. For each method, one must eon-struct Bloch functions delocalized by symmetry over all the unit cells of the solid. The methods may be conveniently divided into (1) pesudopo-tential methods, (2) linear combination of atomic orbital (LCAO) methods (3) muffin-tin methods, and (4) linear band-structure methods. The pseudopotential method is described in detail by Yin and Cohen (1982) the linear muffin-tin orbital method (LMTO) is described by Skriver (1984) the most advanced of the linear methods, the full-potential linearized augmented-plane-wave (FLAPW) method, is described by Jansen... 

Shick A B, Liechtenstein A I and Pickett W E 1999 Implementation of the LDA+U method using the full-potential linearized augmented plane-wave basis Phys. Rev. B 60 10 763... 

We illustrate the spatially varying LDOS by means of the ( /7 x /7) R19.1° layer of sulfur on Pd(l 11) [209]. Figure 60 shows characteristic curves that are taken at different positions in the S layer. Within the empty states (<0 V) a lower current and dHU)/dU is found when measured on S atoms. This reduced electron density can be understood by means of the LDOS calculated by the full potential linear augmented plane wave (FLAPW) method [209]. 

Electronic To have access to electronic properties, electronic structure and band symmetries, atomic orbitals approximation are no longer valuable [69]. EHian et al. used the full-potential linear-augmented plane-wave (FLAPW) method and the exchange-correlation potential treated in GGA, to reveal electronic properties... 

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