Full potential augmented plane wave method

Electronic structure calculations for Sr2EeMo06 and Sr2EeRe06 with the full-potential augmented plane-wave (ELAPW) method based on the generalised gradient approximation (GGA) produce a half-metallic... 

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... 

Wimmer E, Krakauer H, Weinert M and Freeman A J 1981 Full-potential self-consistent linearized-augmented-plane-wave method for calculating the electronic structure of molecules and surfaces O2 molecule Phys. Rev. B 24 864... 

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). 

TABLES 1 and 2 show the calculated and measured results of splitting energies in WZ and ZB structures, respectively. Suzuki et al derived the values of A and Ar for WZ and ZN GaN and AIN from a full-potential linearised augmented plane wave (FLAPW) and band calculation [3,4], Another result with LAPW calculation was given by Wei and Zunger [5], Kim et al [6] determined them by the linear muffm-tin orbital (LMTO) method within the atomic sphere approximation (ASA). Majewski... 

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],... 

The delocalized (right-hand) side of Fig. 1.1 involves some form of calculation on the full lattice such as a band-theory calculation. Again, the Hartree-Fock wave function may be employed in an ab initio method or some approximate method such as Huckel band theory, or the local-exchange approximations employed leading to augmented-plane-wave or ab initio pseudopotential (PP) methods. As an alternative to band theory, the development of the ionic approach using pair potentials or modified electron-gas (MEG) theory has proved effective for certain crystalline species. 

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... 

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