title: Automated first-principles mapping for phase-change materials.
abstract: Plotting materials on bi-coordinate maps according to physically meaningful descriptors has a successful tradition in computational solid-state science spanning more than four decades. Equipped with new ab initio techniques introduced in this work, we generate an improved version of the treasure map for phase-change materials (PCMs) as introduced previously by Lencer et al. which, other than before, charts all industrially used PCMs correctly. Furthermore, we suggest seven new PCM candidates, namely SiSb4Te7, Si2Sb2Te5, SiAs2Te4, PbAs2Te4, SiSb2Te4, Sn2As2Te5, and PbAs4Te7, to be used as synthetic targets. To realize aforementioned maps based on orbital mixing (or "hybridization") and ionicity coordinates, structural information was first included into an ab initio numerical descriptor for sp3orbital mixing and then generalized beyond high-symmetry structures. In addition, a simple, yet powerful quantum-mechanical ionization measure also including structural information was introduced. Taken together, these tools allow for (automatically) generating materials maps solely relying on first-principles calculations. © 2017 Wiley Periodicals, Inc.
authors.affiliation: Institute of Inorganic Chemistry, RWTH Aachen University, Landoltweg 1, 52056, Aachen, Germany.
authors.forename: Marc
authors.initials: M
authors.lastname: Esser
authors.affiliation: Institute of Inorganic Chemistry, RWTH Aachen University, Landoltweg 1, 52056, Aachen, Germany.
authors.forename: Stefan
authors.initials: S
authors.lastname: Maintz
authors.affiliation: Institute of Inorganic Chemistry, RWTH Aachen University, Landoltweg 1, 52056, Aachen, Germany.|Jülich-Aachen Research Alliance (JARA-FIT and JARA-HPC), RWTH Aachen University, 52056, Aachen, Germany.
authors.forename: Richard
authors.identifier: 0000-0002-1925-9624
authors.initials: R
authors.lastname: Dronskowski
keywords: electronic-structure theory; first-principles; ionicity; material design; orbital mixing