Elemental and layer based analysis of optical properties: A new technique applied to four MAX-phases

Here we present here a novel technique to calculate partial contributions to the optical properties by atoms, elements, and layers. Following the same methodology as the calculation of the partial density of states from the density of states, we have decomposed the optical properties into the partial optical properties. Using this technique the differences of elemental resolved optical properties as well as layer-resolved optical properties are displayed for both the 211 and 312 phases of TiSiC and TiAlC MAX-phase materials.. Authors: Weigand, Alysse [Univ. of Missouri, Kansas City, MO (United States)] (ORCID:0009000705045186); Rulis, Paul [Univ. of Missouri, Kansas City, MO (United States)]. DOE Contract: NA0002839. Subjects: 36 MATERIALS SCIENCE; MAX-phase; density functional theory; optical properties