Electronic structure augmented plane waves

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... 

Theileis, V. and Bross, H. (2000) Relativistic modified augmented plane wave method and its application to the electronic structure of gold and platinum. Physical Review B - Condensed Matter, 62, 13338-13346. 

The first principles molecular dynamics simulation has been applied, based on the linearized-augmented-plane-wave (LAPW) method, to Seg and Seg+ clusters. The equilibrium structures have been obtained for Se8 and Se8+ clusters for the ionized cluster Seg-, a remarkable change from that for the neutral cluster has been found, which reflects the strong electron-lattice coupling in the cluster <1997MI1660, 1997MI75, 1997MI472>. 

We have seen, particularly in the discussion of covalent crystals in terms of pseudopotentials, the importance of recognizing which matrix elements or effects are dominant and which should be treated as corrections afterward. Tliis is also true in transition-metal systems, and different effects arc dominant in different transition-metal systems thus the correct ordering of terms is of foremost importance. For many transition-metal systems, we find that band calculations, particularly those by L. F. Mattheiss, provide an invaluable guide to electronic structure. Mattheiss uses the Augmented Plane Wave method (APW method), which is analogous to the OPW method discussed in Appendix D. 

The band structures of the transition metal monoxides including NiO have been a topic of considerable interest for many years, and study of spectra and transport properties continues in an effort to determine band widths, separations and electrostatic correlation energies. NiO is a Mott insulator (96) and the localized electron description assumed here is probably appropriate. Augmented plane wave band structure calculations have recently been made for NiO and other monoxides (97) and a localized electron multiple scattering Xa calculation for NiO (98). Neither type of calculation includes electron-electron correlation effects. 

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 ... 

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... 

Hartree-Fock (table), 534 Herman and Skillman (table), 50f for optical absorption, 100 significance, 53,450f use of Hartree-Fock, 451,454 values, 50f, and Solid State Table Atoms, electronic structure, 81T, 29pr Augmented Plane Wave method, 433... 

T. L. Loucks, Augmented Plane Wave Method a Guide to Performing Electronic Structure Calculations, Benjamin, New York 1967. 

On the electronic structure of the carbides of the group III elements (scandium, yttrium and the lanthanides), only a few theoretical investigations are available. The bond structure of ScC was calculated by Schwarz et al, (1969) using the augmented-plane-wave method, Ivashchenko et al, (1984) applied the same method to YC and presented the densities of states for YC,, = O-Sj 0-7 and 0.6, which were calculated by using the coherent potential approximation. The results have been used to analyze the stability of the compounds. However, both calculations (Schwarz et al. 1969, Ivashchenko et al. 1984) were not performed self-consistently. Zhukov et al. (1987)... 

Augmented Plane Wave Method A Guide to Performing Electronic Structure Calculations— A Lecture Note and Reprint Volume, 1967... 

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