P. Herzig

TL;DR: In this article, a self-consistent augmented plane wave (APW) band-structure calculation was performed for stoichiometric titanium carbide with 25% vacancies on the carbon sublattice sites (TiC0 75) assuming a model structure with ordered vacancies.

TL;DR: In this article, the absolute values of Vzz (the largest component of the EFG) are determined from the spectra and they range between 11.6? 1020?V?m?2 with an uncertainty of 0.8

TL;DR: Notably, the (Sternheimer antishielding) contribution from the core electrons--mainly from the Cu 3{ital p} semicore'' electrons--is found to be very small, and the agreement of the oxygen EFG components themselves with experiment is good.

TL;DR: In this paper, two compounds, tetragonal YB4 and cubic YB6, have been investigated by electric-field gradient (EFG) and Knight shift measurements at the boron sites using the 11B nuclear magnetic resonance (NMR) technique and by performing first-principles calculations.

TL;DR: In this paper, the authors considered the crystal structure of NbO as a NaCl structure with 25% ordered vacancies in each sublattice and found that the introduction of the vacancies leads to a lowering of the Nb- d like bands with respect to the O- p bands, an almost completely filled "vacancy band" and a splitting and broadening of the O - p like band.