444 citations · 1.4k across the 11 of their papers we have counts for
11 papers
Alloying behavior of wide band gap alkaline-earth chalcogenides
Samantha L. Millican, Jacob M. Clary, Christopher J. Bartel +3
Alloying is a powerful tool for tuning materials that facilitates the targeted design of desirable properties for a variety of applications. In this work, we provide a comprehensiv…
Ternary Nitride Semiconductors in the Rocksalt Crystal Structure
Sage R. Bauers, Aaron Holder, Wenhao Sun +10
Inorganic nitrides with wurtzite crystal structures are well-known semiconductors used in optoelectronic devices. In contrast, rocksalt-based nitrides are known for their metallic…
The role of decomposition reactions in assessing first-principles predictions of solid stability
Christopher J. Bartel, Alan W. Weimer, Stephan Lany +2
The performance of density functional theory (DFT) approximations for predicting materials thermodynamics is typically assessed by comparing calculated and experimentally determine…
A Map of the Inorganic Ternary Metal Nitrides
Wenhao Sun, Christopher Bartel, Elisabetta Arca +12
Exploratory synthesis in novel chemical spaces is the essence of solid-state chemistry. However, uncharted chemical spaces can be difficult to navigate, especially when materials s…
Physical descriptor for the Gibbs energy of inorganic crystalline solids and temperature-dependent materials chemistry
Christopher J. Bartel, Samantha L. Millican, Ann M. Deml +7
The Gibbs energy, G, determines the equilibrium conditions of chemical reactions and materials stability. Despite this fundamental and ubiquitous role, G has been tabulated for onl…
Predicting kinetics of polymorphic transformations from structure mapping and coordination analysis
Vladan Stevanovic, Ryan Trottier, Felix Therrien +3
To extend rational materials design and discovery into the space of metastable polymorphs, rapid and reliable assessment of their lifetimes is essential. Motivated by the early wor…