Augmented-plane wave calculations

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. 

In Sect. C, the band structure data based on self-consistent relativistic augmented-plane-wave calculations performed by the author " are presented. Besides the electronic bands and the densities of states, the nature of the chemical bond is discussed. In Sect. D the electronic states in Zintl phases are compared with those having the B2 type of structure. As shown in Sect. B the B2 structure is closely related to the B32 structure. For intermetallic compounds the B2 structure seems to be the more natural because in this lattice all nearest neighbours of an atom A are B atoms. The reason why the compounds mentioned above crystallize in the B32 structure whereas similar compounds like LiTl and KTl form B2 phases has been frequently discussed in the literature 5 ... 

Singh D and Krakauer H 1991 H-point phonon in moiybdenum Superiinearized augmented-plane-wave calculations Phys. Rev. B 43 1441-5... 

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

Villain, J., l959, J. Phys. Chem. Solids 11, 303. Waber, J.T. and A.C. Switendick, 1965, Results of augmented plane wave calculation of the band structure of cerium metal. Proceedings of the Fifth Rare Earth Research Conference, Ames, Iowa, 1%5, Book II. pp. 75-88. 

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

Fig. 1. Partial DOS for (a) TiC, (b) TiN, and (c) TiO according to APW (augmented plane wave) calculations. Solid lines represent Ti M states dashed curve, C (N, 0) 2p states dots, C (N, O) 2s states.

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. 

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

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. 

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. 

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... 

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