A General Lattice and Basis Formalism Enabling Efficient and Discretized Exploration of Crystallographic Phase Space

Kavli Affiliate: Kristin Persson

| First 5 Authors: David Mrdjenovich, Kristin Persson, , ,

| Summary:

Three-dimensional lattices are fundamental to solid-state physics. The
description of a lattice with an atomic basis constitutes the necessary
information to predict solid phase properties and evolution. Here, we present a
new algorithm for systematically exploring crystallographic phase space.
Coupled with ab-initio techniques, such as density functional theory, this
algorithm offers a new approach for exploring and tuning materials behavior,
with a broad range of potential applications: polar and magnetic transitions,
martensitic phase transformations, and generally materials stability.

| Search Query: ArXiv Query: search_query=au:”Kristin Persson”&id_list=&start=0&max_results=10

Read More