Electronic and magnetic properties of Ti(2)O(3), Cr(2)O(3), and Fe(2)O(3) calculated by the screened exchange hybrid density functional.

The electronic and magnetic properties of the transition metal sesqui-oxides Cr(2)O(3), Ti(2)O(3), and Fe(2)O(3) have been calculated using the screened exchange (sX) hybrid density functional. This functional is found to give a band structure, bandgap, and magnetic moment in better agreement with experiment than the local density approximation (LDA) or the LDA+U methods. Ti(2)O(3) is found to be a spin-paired insulator with a bandgap of 0.22 eV in the Ti d orbitals. Cr(2)O(3) in its anti-ferromagnetic phase is an intermediate charge transfer Mott-Hubbard insulator with an indirect bandgap of 3.31 eV. Fe(2)O(3), with anti-ferromagnetic order, is found to be a wide bandgap charge transfer semiconductor with a 2.41 eV gap. Interestingly sX outperforms the HSE functional for the bandgaps of these oxides.

Evaluation and modeling of lanthanum diffusion in TiN/La 2O 3/HfSiON/SiO 2/Si high-k stacks

In this study, TiN/La 2O 3/HfSiON/SiO 2/Si gate stacks with thick high-k (HK) and thick pedestal oxide were used. Samples were annealed at different temperatures and times in order to characterize in detail the interaction mechanisms between La and the gate stack layers. Time-of-flight secondary ion mass spectrometry (ToF-SIMS) measurements performed on these samples show a time diffusion saturation of La in the high-k insulator, indicating an La front immobilization due to LaSiO formation at the high-k/interfacial layer. Based on the SIMS data, a technology computer aided design (TCAD) diffusion model including La time diffusion saturation effect was developed. © 2012 American Institute of Physics.