Compounds band structure

As described in the chapter on band structures, these calculations reproduce the electronic structure of inhnite solids. This is important for a number of types of studies, such as modeling compounds for use in solar cells, in which it is important to know whether the band gap is a direct or indirect gap. Band structure calculations are ideal for modeling an inhnite regular crystal, but not for modeling surface chemistry or defect sites. 

Vibration spectra of fluoride and oxyfuoride compounds correspond to X Me ratios, especially in the case of island-type structure compounds. Analysis of IR absorption spectra provides additional indication of the coordination number of the central atom. Fig. 45 shows the dependence on the X Me ratio of the most intensive IR bands, which correspond to asymmetric Me-F modes in fluoride complexes, as well as v(Me=0) and v(Me-F) in oxyfluoride complexes. Wave numbers of TaF5, NbF5 and NbOF3 IR spectra were taken from [283-286]. 

First reported by Fredenhagen in 1926 F3, F4), the graphite-alkali-metal compounds possess a relative simplicity with respect to other intercalation compounds. To the physicist, their uncomplicated structure and well defined stoichiometry permit reasonable band-structure calculations to be made S2,12) to the chemist, their identity as solid, "infinite radical-anions frequently allows their useful chemical substitution for such homogeneous, molecular-basis reductants as alkali metal-amines and aromatic radical anions N2, B5). 

Although residue compounds are difficult to characterize experimentally, they should constitute only a minor perturbation on the band structure of pure graphite. Efforts to model the electronic properties in the dilute-concentration limit by perturbing the Slonczewski-Weiss-McClure model for graphite have been made (D5). 

With respect to the physical properties mentioned, band-structure calculations have attracted considerable interest, e.g., for SbSBr, SbSI, and SbSel (234). For the compounds having reference 22i in column 4 of Table XXIX, a temperature-independent diamagnetism has been found, with values of about 10 cm" g between 77 and 340 K. A small temperature-dependence is exhibited by BiTel, a narrow-gap semiconductor (41). The anisotropy of the magnetic susceptibility has been studied for SbSI, BiSel, and BiTel (41, 420). 

Basically, when analysing the band structures, the equivalent observations apply to typical solid state compounds like thallium halides and lead chalcogenides. In studies on the origin of distortion in a-PbO, it was found that the classical theory of hybridization of the lead 6s and 6p orbitals is incorrect and that the lone pair is the result of the lead-oxygen interaction [44]. It was also noted... 

Calculated band structures of aU these compounds feature the fermi level above a density-of-state peak that is consistent with the 3d bands for nickel. The [BN]" anion in CaNi(BN) compromises an electronic situation with a filled 3(7 (HOMO) level that is B-N anti-bonding (Fig. 8.13). Any additional electron will... 

Fig. 9.3 DFT (CASTER) band structure and densities of states calculated for the cFl 6-type compound Li2AIAg.

Fig. 9.8 Band structure and densities of states calculated for the compound Li2ZnGe in the non-centrosymmetric F43m cubic arrangement. Zn 3d inert orbitals (flat levels at -8 eV in the band structure) are not represented in the DOS.

First we consider the origin of band gaps and characters of the valence and conduction electron states in 3d transition-metal compounds [104]. Band structure calculations using effective one-particle potentials predict often either metallic behavior or gaps which are much too small. This is due to the fact that the electron-electron interactions are underestimated. In the Mott-Hubbard theory excited states which are essentially MMCT states are taken into account dfd -y The subscripts i and] label the transition-metal sites. These... 

The Peierls distortion is not the only possible way to achieve the most stable state for a system. Whether it occurs is a question not only of the band structure itself, but also of the degree of occupation of the bands. For an unoccupied band or for a band occupied only at values around k = 0, it is of no importance how the energy levels are distributed at k = n/a. In a solid, a stabilizing distortion in one direction can cause a destabilization in another direction and may therefore not take place. The stabilizing effect of the Peierls distortion is small for the heavy elements (from the fifth period onward) and can be overcome by other effects. Therefore, undistorted chains and networks are observed mainly among compounds of the heavy elements. 

Si(Pc)0] (S04)o.09)n> i-s limited by the oxidative stability of the sulfate anion. Thermoelectric power, optical reflectivity, magnetic susceptibility, and four-probe electrical conductivity measurements evidence behavior typical of an [Si(PcP+)0]n compound where p 0.20. That is, there is no evidence that the more concentrated counterion charge has induced significant localization of the band structure. 

The different types of quinones active in photosynthesis are being used as electron acceptors in solar cells. The compounds such as Fd and NADP could also be used as electron/proton acceptors in the photoelectrochemical cells. Several researchers have attempted the same approach with a combination of two or more solid-state junctions or semiconductor-electrolyte junctions using bulk materials and powders. Here, the semiconductors can be chosen to carry out either oxygen- or hydrogen-evolving photocatalysis based on the semiconductor electronic band structure. 

V. L. Bonch-Bruevich, Effect of Heavy Doping on the Semiconductor Band Structure Donald Long, Energy Band Structures of Mixed Crystals of III-V Compounds Laura M. Roth and Petros N. Argyres, Magnetic Quantum Effects... 

Richard J. Stirn, Band Structure and Galvanomagnetic Effects in III-V Compounds with Indirect Band Gaps... 

LEDs and semiconductor, 22 174-175 in organic semiconductors, 22 201, 202 silicon, 22 485, 488 silicon carbide, 22 530 Band gap transition type, for binary compound semiconductors, 22 145, 146-147t Band structure... 

For a discussion on general properties for the three-connected nets (the A1B2 and ThSi2 structures and their transition metal derivatives) see Zheng and Hoffmann (1989). Characteristic band structures were presented for these two compounds and their derivative structures (CaCuGe, LaPtSi) and other three-connected nets... 

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