XANES/ X-ray absorption studiesunoccupied d-band statesAu L 2,3 edge XANES of Au 2Ag, AuAl 2, and AuGa 2 and Ni L 2,3 edge XANES of NiAl and NiSb have been analyzed. Emphasis was placed on the derivation of unoccupied d-state population from the integrated absorption coefficient ...
The presence is shown of narrow early-transition-metal d bands in the unoccupied states, sometimes several electronvolts above the occupied states, in alloys of early with late transition metals. The widths of these states are small if the early-transition-metal concentration and the host density...
以Cu为例,计算PDOS完成后,打开计算完成文件夹内的.xsd文件,选择DMol3/Analysis,在弹出的DMol3 Analysis对话框中,选择Density of states,点击Partial,只勾选d,点击View按钮。将显示只有d轨道的PDOS图。 直接鼠标右键点击输出的PDOS图任意处,选择copy。然后新建一个Excel数据表,在表中粘贴数据。将会得到A和B两列数...
1.计算d-轨道的态密度(Density of States,DOS):使用第一性原理方法,如密度泛函理论(Density Functional Theory,DFT),计算过渡金属表面的电子结构,得到d-轨道的态密度。 2.计算d-带中心:通过积分d-轨道的态密度来计算d-带中心。d-带中心的计算公式为: 其中, 是能量, 是d-轨道在能量 处的态密度。 这个积分...
The electronic density-of-states and the partial-density-of-states functions for the 14 primary bands of the ABOcubic d-band perovskites are derived as simple, closed form, analytical formulas with the use of an empirical linear-combinations-of-atomic-orbitals model. Comparisons of the model dens...
When molecules adsorb on metal surfaces, the interaction has covalent, ionic, and dispersion contributions. The most studied term is the covalency appearing from the coupling of the metalsp- andd-states with the adsorbate. Thesppart depends on the species but it is rather constant along the met...
We have investigated the Ti d-electronic states of stoichiometric TiSe2 for k-vectors in the neighborhood of the L-point at temperatures above and below the critical temperature using angle-resolved photoemission. Strong changes observed in the spectra upon lowering the temperature definitely demostrate...
It is shown that L-edge electron energy loss spectroscopy (EELS) can be used as a direct probe of the number of unoccupied d-states in amorphous transition metal alloys. Since LIII and LII “white lines” arise predominantly from p-d transitions, these spectra can be used to measure ...
Excited states and pairing interactions in model systemsCharge-density-wave systemsNonconventional mechanismsWe show that repulsive local Coulomb interaction alone can drive valence-skipping charge disproportionation in the degenerate d-band, resulting in effective negative-U. This effect is shown to ...
Influence of MgO overlayers on the electronic states of bct Co(001) thin film grown on bcc Fe(001)/GaAs(001 Such a large negative spin polarization is attributed to a change in the energy band structure at the bct Co/bcc Fe(001) interface... LN Tong,CL Deng,F Matthes,... - 《Phys...