Linearized augmented plane wave method

Different basis equations are applied in these regions. Inside the spheres, one uses the radial solutions of equations. A linear combination of radial functions ui r)Yim r) and their derivatives with respect to the linearization parameters / is utilized. These functions and derivatives are matched on the sphere boimdaries. 

Computation of the magnetic dipolar anisotropy. Generation of wave functions and plotting on spatial grids. Calculation of phonon spectrum. 

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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... 

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. 

Krasovski E E 1997 Accuracy and convergence properties of the extended linear augmented-plane-wave method... 

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... 

LAPW Linearized augmented plane wave (method)... 

The linearized augmented plane wave method (LAPW) was developed and widely used to investigate materials. 

Linearized Augmented Plane Wave Method 1127 The integrals over the Brillouin zone are given by Vo... 

The authors of [23] demonstrated the power of the linear augmented plane wave method (LAPW) for intermetallic compounds. They calculated lattice constants, electronic structure, and elastic moduli in SbY (the NaCl type structure), CoAl (the CsCl structure), and Nbir (the CuAu structure). The predicted bulk moduli are within 7% of experimental values (14—16th rows of Table 9.1). 

The bands have been calculated by many groups of researchers with similar results. Figure 9.6 shows the comparison of the band structures of MgB2 and graphite. The linearized augmented plane waves method was used for calculations. The symmetry point notations are those for the simple hexagonal Brillouin zone, presented in Figure 4.15. 

The dependence energy of the phase on volume was calculated using density functional theory and the linear augmented plane wave method (see Section 8.6). We made use of the Wien2k program for calculating the crystal properties [19]. 

The linear augmented plane-wave method has been used to study the electronic structure and band edge discontinuities at the (110) interface of diamond and p-BN. By studying N-layer/N-layer C/BN (110) superlattices with N = 1.3 and 5 it has been shown that three layers of each material are sufficient to give a central layer which has a core-level position nearly representative of the bulk. Resultant data are valence band discontinuity=1.42 0.04 eV, which, by using the experimental band gaps (5.5 eV for diamond, 6.2 eV for p-BN), leads to a conduction band discontinuity of 0.7 eV. The lowest conduction band at the interface is the X-point band in boron nitride for a detailed discussion, see [9]. 

LAPW linearized augmented-plane-wave method... 

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