Full-potential linear muffin-tin orbital

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

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

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... 

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.)... 

The Fermi surface of optimally-doped Y123, calculated using the full-potential linear muffin-tin orbital (LMTO) method is shown in figs. 19c,d for k = Q,K (Andersen et al. 1991, 1994). As studies on twinned Y123 and numerous other cuprates have made clear (Dessau et al. 1993, King et al. 1993, Liu et al. 1992a), band-theory predictions are at least qualitatively correct for these materials, provide the only ab initio theoretical predictions for comparison with the experimental data, and constitute a useful framework... 

The study of the band structure for (3-Ag2S (monoclinic structure at room temperature) and a-Ag2S (cubic structure above 453 K) is experimentally presented in [12] by using photoelectron spectroscopy and by using the FP-LMTO (full-potential linear muffin-tin orbital) calculation in theory. The band structure calculation was performed for a modified bcc structure, where silver atoms occupy two different positions 1) four silver... 

We use the full-potential linear-muffin-tin-orbital (FP-LMTO) method [17-19] to calculate formation energies of different compounds in the Al-Zr binary system, all based on a fee lattice. Details of ab initio calculation can be found in appendix A. They are the same as in our previous work [20], except the fact that we use the generalized gradient approximation (GGA) instead of the local density approximation (LDA) for the exchange-correlation functional. 

O. Le Bacq, F. Willaime, and A. Pasturel, Unrelaxed vacancy formation energies in group-IV elements calculated by the full-potential linear muffin-tin orbital method Invmiance with crystal... 

In order to comprehensively show the chemical dissociation process of CO on metal surfaces, electronic structure calculations have been performed for simple models. We have chosen two methods for the present analyses. The first method is the Discrete Variational Xa (DV-Xa) method, which is the first-principles molecular orbital calculation using Slater s Xa fimctional for the electron many body term [21]. This method is applied for the electronic structural analyses of CO adsorption on metal surfaces. The second method is the Full-Potential Linear Muffin-Tin Orbital (FP-LMTO) method, which is the first-principles band structure calculation method [22]. The FP-LMTO implementation code of LmtART [23, 24] is used for the calculations of the density of states (DOS) of non-magnetic fee iron phase. We discuss the electronic structure of transition metal alloys from the rigid band analyses using this DOS. The local density approximation (LDA) parameterized by Vosko et al. [25] is used for the present FP-LMTO calculations. The tetrahedron... 

In the 1980s, methods were introduced that permit dealing with a crystal potential of completely general shape ( full-potential methods). The full-potential linearized augmented plane wave (FLAPW) method was developed by Wimmer et al. (43) in 1981. Another version of the FLAPW method was elaborated by Blaha et al. (44,45). A full-potential linear muffin tin orbital method has also been introduced (46,47). 

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