Linearized augmented plane-wave calculation

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. 

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

However, a complete physical Me UPD model does not yet exist. Recently, calculations based on a jellium model with lattices of pseudopotentials for the 2D Meads phase and S were started by Schmickler and Leiva [3.234-3.239]. In addition, local density full potential linearized augmented plane wave calculations were carried out by Neckel [3.240, 3.241). Both approaches are important for a better understanding of Me UPD phenomena on single crystal surfaces taking into account structural aspects. 

Cohen, R.E. (1991) Bonding and elasticity of stishovite Si02 at, high pressures Linearized augmented Plane Wave calculations. Am. Mineral. 76, 733-742. 

Linearized augmented plane wave calculations from Wang et al. (1998)... 

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... 

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. 

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. 

A monolayer of H adsorbed on Be(0001) has been studied in a slab calculation, using Linearized Augmented Plane Wave (LAPW) basis functions (Feibelman, 1993), as well as pseudopotentials (Yu and Lam, 1989). The electronic energy levels as a function of wavevector K parallel to the surface are shown in fig. 18, and we see that a surface state, localized on the H... 

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... 

There is, however, a price for this versatility. The LMTO method is one of several linear methods, and like all the other linear techniques it is accurate only in a certain energy range. The present technique in particular should not be used for states too far above the Fermi level. If such states are required one may still solve the self-consistency problem by the LMTO technique and then turn to the Linear Augmented Plane Wave (LAPW) method for accurate calculation of the unoccupied high-lying levels. Furthermore, in... 

The theory underlying linear methods was presented rather extensively in the unpublished Mont Tremblant notes [1.27] and subsequently published in [1.19], which also contains the linear augmented plane-wave method. At the end of 1975 the LMTO method had been used in actual calculations by Kasowski [1.28-31], Jepsen [1.32], and Jepsen et al. [1.33]. The results showed that although the method is in principle approximate it has in practice an accuracy comparable to that normally obtained with the conventional APW and KKR methods. Computationally, the method was found to be orders of magnitude faster than the others in use at that time. 

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... 

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