Full potential linear

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... 

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). 

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)... 

One obvious drawback of the LDA-based band theory is that the self-interaction term in the Coulomb interaction is not completely canceled out by the approximate self-exchange term, particularly in the case of a tightly bound electron system. Next, the discrepancy is believed to be due to the DFT which is a ground-state theory, because we have to treat quasi-particle states in the calculation of CPs. To correct these drawbacks the so-called self-interaction correction (SIC) [6] and GW-approximation (GWA) [7] are introduced in the calculations of CPs and the full-potential linearized APW (FLAPW) method [8] is employed to find out the effects. No established formula is known to take into account the SIC. 

Weyrich, K.H. (1988) Full-potential linear muffin-tin-orbital method, Phys. Rev., B37, 10269-10282. 

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. 

FPLAPW full-potential linearized augmented plane wave... 

This paper reports the results of full-potential-linear-augmented-slater-type-orbital (FLASTO) band calculations on the early transition metal monocarbides. Using the results of these calculations we will develop a bonding model which accurately accounts for the chemical properties of these compounds. This model does not require one to determine either the direction or magnitude of charge transfer between metal and non-metal atoms. 

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. 

FP-LMTO full potential-linear muffin tin orbitals ... 

Full potential linearized-augmented-plane-wave calculations for 5d transition metals using the relativistic generalized gradient approximation... 

The calculated and measured electron effective mass m c and its k-dependency for WZ and ZB GaN and AIN are summarised in TABLES 1 and 2, respectively. Suzuki et al derived them with a full-potential linearised augmented plane wave (FLAPW) band calculation [4,5], Miwa et al used a pseudopotential mixed basis approach to calculate them [6]. Kim et al [7] determined values for WZ nitrides by the full-potential linear muffin-tin orbital (FP-LMTO) method. Majewski et al [8] and Chow et al [9,10] used the norm-conserving pseudo-potential plane-wave (PPPW) method. Chen et al [11] also used the FLAPW method to determine values for WZ GaN, and Fan et al obtained values for ZB nitrides by their empirical pseudo-potential (EPP) calculation [12],... 

FAB FEA FEB FET FFP FIB FIELO FIR FLAPW FP FP-LMTO FWHM fast atom beam free A exciton free B exciton field effect transistor far field pattern focused ion beam facet-initiated epitaxial lateral overgrowth far infrared reflectance full-potential linearised augmented plane wave Fabry-Perot full-potential linear muffin-tin orbital full wave at half maximum... 

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... 

The work functions for low-index surfaces of the 4d transition metals have been calculated by a full-potential linear-muffin-tin-orbital method using a slab geometry (a periodic arrangement of 7-layer metal slabs and 10-layer vacuum slabs) (29), and the results (Fig. 8) agree well with experimental results. This is a considerable improvement with respect to extended Hiickel calculations for slab [30 (see footnote 21) ] or cluster [i0 (see Chapter 3)] geometries, which usually yield values closer to the atomic ionization energies. However, the shape of the DOS curves and the relative position of the Fermi level as found by the extended Hiickel calculations are reasonably similar to those obtained by the more sophisticated methods. Therefore, it seems that the major error is in the determination of the dipole layer potential. (Further analysis of this topic would lead us beyond the scope of this chapter.)... 

Fig. 14 Band structure of a fully oxygen defective (1 x 1) MgO(lOO) surface along the three symmetry lines J-F-M of the 2D Brillouin Zone, as obtained through the FP-LMTO calculation (Full Potential- Linear MufiSn-Tin Orbital method). The dashed horizontal line represents the Fermi level, black dots (st indicate the energy positions of the filled (empty) Bloch states at F calculated in a (2v x 2- /2) supercell. The dashed line in the gap of the projected bulk bandstructure gives the dispersion of the F, centre band. The dashed-dotted line is used for the surface conduction band of lowest energy (from Ref. 69).

---