Calculated TDDFT photoabsorption cross sections (in arbitrary units) for sandwich clusters, with and , V, and Cr, for excitation energies up to 6 eV. Spectra for two nearly degenerate states with different net spin magnetic moments are shown for and . The excitation peaks have been broadened by Lorentzian functions. The geometrical structures are included as insets.
Calculated GW-BSE photoabsorption cross sections (in arbitrary units) of and sandwich clusters and infinite chains. The individual , , and polarization contributions and the spectrum averaged over the three polarizations are shown in different colors. TDDFT results are included for comparison. The inset in the bottom-left panel shows the GW energy band diagram for the infinite TiBz chain: , band (solid line); band (dashed line); , band (dotted line).
Comparison between the TDDFT photoabsorption cross sections for the and sandwich clusters, calculated by using two different XC functionals (LDA-PZ and GGA-PBE0), and the GW-BSE cross sections. The excitation peaks have been broadened by Lorentzian functions. The geometrical structures are shown as insets in Fig. 1.
Frontier orbitals of (top panel) and (bottom panel), and axis set chosen in the calculations. On the right hand side, the orbitals are labeled in accordance with the point group symmetry. The thick vertical red arrows indicate the transitions responsible for the low energy peaks of Fig. 2.
Frontier orbitals of for its two different spin configurations with and . On the left and right hand sides, the orbitals are labeled in accordance with the point group symmetry.
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