Band structure and DOS for Si.  

Contexts in source publication

Context 1

... found to be 3.87 Å, which coincides with other GGA results, [23][24][25][26] while slightly exceeding the experimental value of 3.84 Å. [20][21][22] As mentioned above, LDA as well as GGA calculations tend to underestimate the band gap. [23][24][25][26] This feature is more pronounced for semiconductors-the calcu- lated indirect band gap for Si (Fig. 3) appears to be 0.8 eV, which is in agreement with values obtained in other GGA studies, but considerably smaller than the experimental value of 1.1 eV. [20][21][22] We will recall this feature in further discus- sion of the electronic structure of the Si001 surface and STO adsorbed layers. To this end, it is worth noting that the width ...

Context 2

... sion of the electronic structure of the Si001 surface and STO adsorbed layers. To this end, it is worth noting that the width of the valence band of Si, approximately 12 eV, is much greater than that of STO (5 eV; cf. Fig. 2), whereas the DOS peaks for STO have larger amplitudes than those for Si (note the different scales for DOS plots in Figs. 2 and 3). Hence, it may be expected that valence band spectra for STO films on the Si surface will contain a high-intensity region of 5 eV in width, which originates from STO, and a low-intensity but wide 10-12 eV band, which originates from the Si substrate. 10 Reconstruction of the Si001 surface. Our total-energy static minimization ...