Nano-scale Morphology and Crystallography of Laser-Deposited TiN Thin Films

Abstract

Absback.We performed a least-squares fit for crystal potentials derived by APW band structure calculations for monatomic, as well as diatomic, structures. The potential is described by an eighth order polynomial multiplied by an exponential function. The fitted potentials yield eigenvalues, for a variety ofk points, within 2-3 mRyd of the first-principles APW results We have also discovered that starting with the fitted potential at a given lattice constant and using the potential in the interstitial region (muffin-tin zero) as a single