Density of states partial

For the paramagnetic case the expre.ssion for the photo current in Eq. (2) can be simplified to a concentration weighted sum over the products of the K-resolved partial density of states (DOS) ri (F) and a corresponding matrix element that smoothly varies with energy [13]. This simple interpretation of the XPS-spectra essentially also holds for the more complex spin-resolved ca e in the presence of spin-orbit coupling as studied here. 

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. 

Figure 1. Densities-of-states and partial densities-of-states corresponding to Na and Sn for different compositions of liquid NaSn.

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...

Figure 9.7 presents the DOS distribution of FeS2 (100) surface. By comparing the PDOS (partial density of state) on the surface with the PDOS from the bulk, a slight narrowing and an upward shift of the Fe (3d) band can be seen because the surface Fe atom loses one neighbor S atom. However, the most important effects... 

These results suggest that the most significant relaxation of the ZnS (110) surface is a downward displacement of the surface Zn atoms by approximately 0.02 nm. The surface S atoms relax out the surface by about 0.01 nm. The band structure and partial density of state (PDOS) of relaxed ZnS (110) surface are illustrated in Fig. 9.13. The atomic and bond overlap population analysis of ZnS (110) surface is listed in Table 9.6. It shows that the band gap of ZnS (110) surface is 1.5 eV, and it is smaller than that of bulk ZnS. The reason for band gap... 

A very important advantage of TTF-TCNQ is that its band structure can be compared to those of neutral TTF and TCNQ because both molecules exist as neutral and charged species (see Section 2.4). Figure 6.4 shows the band structure and the partial density of states (PDQS) of TTF-TCNQ and Fig. 6.5 the band structures and PDOS of neutral TTF and neutral TCNQ. Note that there are two molecules per repeat unit of the crystal structure for neutral TTF (a = 0.736 nm, b = 0.402 nm, c = 1.392 nm, ft = 101.42° (Cooper et al, 1971)) but four for neutral TCNQ (a = 0.891 nm, b = 0.706 nm, c = 1.639 nm, = 98.54° (Long et al, 1965)). TTF contains ID stacks along the ( -direction where every successive molecule slides along the long molecular axis. These stacks are similar to those found in TTF-TCNQ. 

Fig. 4, Schematic partial density of states scheme for light actinide metals (s and p states are counted together) with f electrons delocalized...

Fig. 6. Schematic partial density of states scheme for an NaCl-type (binary) compound (with UN as an example) with f electrons delocalized and unhybridized. Uranium is on the left and nitrogen on the right. In ascending order nitrogen valence band f-band tied to the Fermi level the d conduction band. The Fermi level is at zero on the energy scale. The unhybridized band centres, Qi, are shown on the right. This unhybridized model corresponds to the fully ionic model...

This expression is stationary with respect to small variations in AE for just that value of AE = A LCN, which results from filling up the skew rectangular partial densities of states and requiring local charge neutrality. Thus, this simple model is internally consistent. 

Fig. 23. The spin polarized Mn 3d partial density of states of Gao.938Mno.063 As from the LSDA and the...

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. 8.5 Comparison between the energy dependences of the partial density of states C 1,...

The partial density of states (DOS) of the n-th subband gives a step-like increase of the total DOS when the chemical potential reaches the bottom of the subband n=l,2,3 where a type (I) ETT occurs as shown in Fig. 5. The DOS peaks in Fig. 5 are due to partial DOS of each subband tuning the chemical potential by electron doping at the vHs associated with the type (III) ETT in each subband. The panel (b) of Fig. 5 shows the details of the DOS near the type (III) ETT at Ec in the third subband as a function of the reduced Liftshitz parameter " z"—(EF —Ec)/W where W is the dispersion of the third subband in the y direction of the superlattice, transversal to the nanotube direction. 

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

In order to discuss the valence electronic state and chemical bonding of lithium vanadium oxide we made calculations using cluster models. The density of states (DOS) and the partial density of states (PDOS) of Li1.1V0.9O2 are obtained by this study as shown in Figure 3.4. The filled band located from —8 to —3 eV is mainly composed of O 2p orbital. The partially filled band located around —2 to 4 eV is mainly composed of V 3d orbital. Unoccupied band located above 5 eV is... 

Figure 14.11 Site-specific experimental valence X-ray photoelectron spectrum of the rutile Ti02 single-crystal sample, obtained using the XRSW technique, in comparison with the calculated partial density of states (corrected for individual angular-momentum-dependent photoionization cross sections) [32]. (a) Ti, (b) O. The spectra are normalized to equal peak height.

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