The energetics and structural properties of near-interface nitrogen incorporation were studied from first-principles total-energy calculations. The N2, NH, and NO molecules as well as atomic N were considered as the precursor species. Calculations were performed in the framework of the density functional theory using a basis set of numerical atomib orbitals as implemented in the SIESTA code. The resultant data were analyzed in detail.
Áreas temáticas de ASJC Scopus
- Física y astronomía (miscelánea)