Total and partial density of states

Fig. 2.5 Total and partial densities of states forTiF Pbcm, (a) and Fm-3m (b).

Figure 9.5 Total and partial density of state of bulk FeSi...

Fig. 16. Total and partial density of states calculated for YNi2B2C. using the local density approximation. The Fermi level Ef is at zero energy (Rosner et al. 2001).

Fig 1. Total and partial density of states of In203 obtained by local density of states of atoms near the center of the (10430,20) " cluster. Highest occupied molecular orbital (HOMO) was taken to be zero in the MO energy. 

The electronic structures of borohydrides MBH4 were investigated by first-principles calculations. Figure 15.5 depicts the total and partial densities of states and valence charge contour plot for orthorhombic LiBH4. The electronic... 

F. 6.2 Band structure and total and partial densities of states for ZnMo04 crystal with the Perdew-Burke-Emzerhof (PBE) functional calculation... 

Fig. 11 (Color online) Total and partial density of states of Be (left panel) and Mg (right panel) from DFT calculations, using the FPLO code. ...

Fig. 8.19 Total and partial densities of states for the BTijCu and OTisC,3 clusters modelling the TiC (100) surface with B and O impurities.

Fig. 5.12. Calculated density of states and partial density of states for NazSiOj (a) total DOS in arbitrary units (b)-(e) PDOS for each type of atom, as indicated and normalized to the number of states per atom [0(1), nonbridging oxygens 0(2), bridging oxygens] (after Ching et al., 1983 reproduced with the publisher s permission).

Fig. 3.13 Total and partial densities of DOSs states for B1 MoN by Papaconstantopoulos et al (1985).

For comparison, we applied also a simplified LCAO-DFT method to get the conductivity by means of the Kubo-Greenwood formula. This method is a hybrid between ab initio and empirical methods and is described in detail in Ref. [12]. It allows a faster computation of the electronic properties and the consideration of larger supercells than the Car-Parrinello method. Within this scheme it is also possible to split the total DOS into fractions referring to the sodium and tin atoms, respectively, i.e. to get the partial densities-of-states. 

The distances found between platinum centers in these molecules have been correlated with the resonating valence bond theory of metals introduced by Pauling. The experimentally characterized partially oxidized one-dimensional platinum complexes fit a correlation of bond number vs. metal-metal distances, and evidence is presented that Pt—Pt bond formation in the one-dimensional chains is resonance stabilized to produce equivalent Pt—Pt distances.297 The band structure of the Pt(CN)2- chain has also been studied by the extended Huckel method. From the band structure and the density of states it is possible to derive an expression for the total energy per unit cell as a function of partial oxidation of the polymer. The equilibrium Pt-Pt separation estimated from this calculation decreases to less than 3 A for a loss of 0.3 electrons per platinum.298... 

FIGURE 6.17 (a) Total density of states and the partial densities of states projected on selected atomic wave... 

Fig. 4.23. Results of band-structure calculations on TiO, using the SCF aug-mented-spherical-wave method. Shown are the total densities of states and the site-projected partial densities of states for Ti 3d, O 2s. and O 2p (normalized to one atom) (after Schwarz, 1987 reproduced with the publisher s permission).

To a first approximation angle integrated photoemission measures the density of occupied electronic states, but with the caveat that the contribution of a given state to the spectrum must be weighted by appropriate ionisation cross sections. Comprehensive tabulations of ionisation cross sections calculated within an independent electron framework are available [8]. At X-ray energies cross sections for ionisation of second and third row transition metal d states are often very much greater than for ionisation of O 2p states, so that valence band X-ray photoemission spectra represent not so much the total density of states as the metal d partial density of states [9],... 

First-principles calculations have been performed to study the electronic band structure and the magnetic properties for thiazole complex, Fe(thiazole)2Cl2. From the total and the partial density of states and the atomic spin magnetic moments, it was found that Fe(thiazole)2Cl2 is a metallic antiferromagnet and has a half-metallic (HM) ferromagnetic metastable state <2006PLE245>. 

For the AB compounds Kg of the alkali nuclei is almost zero. From the band structure it follows that this result is caused by two effects. Firstly, the density at the Fermi surface is very small (first term in Eqs. (36)) and secondly, the s-partial amplitudes for the alkali atomic spheres are very small for the electronic states at the Fermi level (cf. qs(EF)/q(EF) in Table 15). As the s partial density of states for the electronic states at the Fermi surface cannot be traced back to the total charge density distribution, the theoretical investigations show that it is not possible to deduce a charge distribution A B in Zintl phases from a vanishing Knight shift (cf. Sect. A). 

Figure 10.14 Partial density of states (PDOS) and group orbital densities of states (GODOS) for surface Ag 5s orbitals in bare Ag(lll) slab according to the extended Hiickel method. The dark solid line is the total Ag 5s PDOS. The Ag 5s GODOS are...

Figure 7.2 Typical total and partial DOS at p in Ti2AC compounds with increasing p electron for select MAX phases, (a) Total DOS forTi2AlN, concentrations [40]. The DOS are color-coded Ti3AIN2 (which does not exist) andTi4AIN3 [38] as indicated in the bottom panel (c) Partial and (b) Partial density of states ofTi, A and C atoms total DOS for Ti3SiC2 [30],...

FIGURE 14.8 Comparison of the total and the partial density of states (DOS) of Pdj adsorbed on 2L (top panel) and 3L (bottom panel) slabs of TiO2(110) surface. Black, dashed green, dotted red, and dash-dotted blue lines correspond to total DOS, Ti 3d, O 2p, and Pd 4d states, respectively. Up and down arrows in diagram correspond to up- and down-spin channels, respectively. 

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