107 citations · 332 across the 15 of their papers we have counts for
15 papers
SpinPSO: An agent-based optimization workflow for identifying global noncollinear magnetic ground-states from first-principles
Guy C. Moore, Matthew K. Horton, Kristin A. Persson
We propose and implement a novel hybrid meta-heuristic optimization algorithm for the identification of non-collinear global ground-states in magnetic systems. The inputs to this o…
Realistic non-collinear ground states of solids with source-free exchange correlation functional
Guy C. Moore, Matthew K. Horton, Aaron D. Kaplan +2
In this work, we extend the source-free (SF) exchange correlation (XC) functional developed by Sangeeta Sharma and co-workers to plane-wave density functional theory (DFT) based on…
Magnetism and magnetocaloric properties of CoMnCrO
Joya A. Cooley, Gregor Dairaghi, Guy C. Moore +4
CoMnCrO crystallizes as a normal spinel in the cubic space group, and the end members have been reported to display a region of collinear fer…
An equivariant graph neural network for the elasticity tensors of all seven crystal systems
Mingjian Wen, Matthew K. Horton, Jason M. Munro +2
The elasticity tensor that describes the elastic response of a material to external forces is among the most fundamental properties of materials. The availability of full elasticit…
Designing transparent conductors using forbidden optical transitions
Rachel Woods-Robinson, Yihuang Xiong, Jimmy-Xuan Shen +6
Many semiconductors present weak or forbidden transitions at their fundamental band gaps, inducing a widened region of transparency. This occurs in high-performing n-type transpare…
Crystal Toolkit: A Web App Framework to Improve Usability and Accessibility of Materials Science Research Algorithms
Matthew Horton, Jimmy-Xuan Shen, Jordan Burns +21
Crystal Toolkit is an open source tool for viewing, analyzing and transforming crystal structures, molecules and other common forms of materials science data in an interactive way.…
High-throughput optical absorption spectra for inorganic semiconductors
Ruo Xi Yang, Matthew K. Horton, Jason Munro +1
An optical absorption spectrum constitutes one of the most fundamental material characteristics, with relevant applications ranging from material identification to energy harvestin…
A method to computationally screen for tunable properties of crystalline alloys
Rachel Woods-Robinson, Matthew K. Horton, Kristin A. Persson
Conventionally, high-throughput computational materials searches start from an input set of bulk compounds extracted from material databases, and this set is screened for candidate…
Expanding the Materials Search Space for Multivalent Cathodes
Ann Rutt, Jimmy-Xuan Shen, Matthew Horton +3
Multivalent batteries are an energy storage technology with the potential to surpass lithium-ion batteries, however their performance has been limited by the low voltages and poor…
Topological Graph-based Analysis of Solid-State Ion Migration
Jimmy-Xuan Shen, Haoming Howard Li, Ann Rutt +2
To accelerate the development of novel ion-conducting materials, we present a general graph-theoretic analysis framework for ion migration in any crystalline structure. The nodes o…
High-throughput determination of Hubbard U and Hund J values for transition metal oxides via linear response formalism
Guy C. Moore, Matthew K. Horton, Alexander M. Ganose +4
DFT+U provides a convenient, cost-effective correction for the self-interaction error (SIE) that arises when describing correlated electronic states using conventional approximate…
A representation-independent electronic charge density database for crystalline materials
Jimmy-Xuan Shen, Jason M. Munro, Matthew K. Horton +3
In addition to being the core quantity in density functional theory, the charge density can be used in many tertiary analyses in materials sciences from bonding to assigning charge…
OPTIMADE, an API for exchanging materials data
Casper W. Andersen, Rickard Armiento, Evgeny Blokhin +53
The Open Databases Integration for Materials Design (OPTIMADE) consortium has designed a universal application programming interface (API) to make materials databases accessible an…
The role of disorder in the synthesis of metastable zinc zirconium nitrides
Rachel Woods-Robinson, Vladan Stevanović, Stephan Lany +4
In materials science, it is often assumed that ground state crystal structures predicted by density functional theory are the easiest polymorphs to synthesize. Ternary nitride mate…
High-throughput search for magnetic and topological order in transition metal oxides
Nathan C. Frey, Matthew K. Horton, Jason M. Munro +3
The discovery of intrinsic magnetic topological order in has invigorated the search for materials with coexisting magnetic and topological phases. These multi-orde…