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

TL;DR

This paper introduces a novel algorithm that systematically explores crystallographic phase space, integrating with ab-initio methods to enhance the prediction and tuning of material properties and phase transitions.

Contribution

The paper presents a new lattice and basis formalism and an algorithm that enables efficient exploration of crystallographic phase space for materials science.

Findings

Enables systematic exploration of phase space

Integrates with density functional theory

Facilitates prediction of phase transitions

Abstract

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.