FPLAPW method

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... 

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... 

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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