First-principle molecular dynamics study of bond disruption and formation in SiO2 upon irradiation

First-principles and molecular-dynamics

First-principles and molecular-dynamics study of structure and bonding in perovskite-type oxynitrides ABO2N (A = Ca, Sr, Ba; B = Ta, Nb)

✍ Holger Wolff; Richard Dronskowski 📂 Article 📅 2008 🏛 John Wiley and Sons 🌐 English ⚖ 542 KB

## Abstract A series of perovskite‐type phases of alkaline‐earth‐based tantalum and niobium oxynitrides has been studied using both first‐principles electronic‐structure calculations and molecular‐dynamics simulations, in particular by investigating different structural arrangements and anion distr