FPLAPW

FPLAPW full-potential linearized augmented plane wave... 

The FPLAPW method has also been used to study bimetallic bonding in PdAV(llO), Pd/Re(0001) and Pd/Ru(0001) [34], In general, electron density plots show an important shift of electrons from the Pd layer toward the metal-metal... 

The main area of application of XANES calculations is in structural research, and obviously the translational symmetry necessary for a A -space calculation of XANES is of limited use in this context. However A-space calculations on crystalline materials are of interest when investigating the influence of various approximations. Programs which find a DFT ground state and also have an option for a XANES calculation are now available from a number of sources, using full-potential linear augmented plane wave (FPLAPW) or linearized muffin-tin orbital (LMTO) schemes. To date none of these schemes include the effects of a core hole. 

Table 8.8. Equilibrium volume V (a.u) and bulk modulus B (GPa) for Th and Pu with FP-LMTO, LCGTO and FPLAPW calculations, using DFT LDA and GGA Hamiltonians, with and without spin-orbit (SO) effects included [555]. Experimental data for fee Th V=221.7 a.u., B=58 GPa...

As in the FPLAPW method the further increasing of the superceU is sufficiently difficult that the dependence of the results on the superceU size was not studied in [718]. Such a study was made in semiempirical cyclic-cluster calculations of Li and... 

The spin-polarized DPT FPLAPW and LCAO electronic and atomic-structure calculations [754] use the exchange-correlation PBE functional. 

Table 10.19. Formation energies of different superstructures (in eV per atom on La/Sr sublattice) as calculated by means of the WIEN-2k (FPLAPW) and CRYSTAL-03 (LCAO) codes, [754]...

Table 9. Calculated surface free energy y of metals for various orientations. The subscripts A and B refer to the two possible surface terminations of (1010) surfaces of hep crystals [910ve], where the termination with the smaller lattice spacing is denoted A [98Vit]. Calculations were performed for T = 0 K. The method of calculation is indicated FS empirical n-body Finnis-Sinclair potential, PSP total energy pseudopotential, EAM embedded atom method, DFT density functional theory, FPLAPW full potential linear combination of augmented waves, FPLMTO full potential linear combination of muffin tin orbitals.

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