1.8k citations · 2.7k across the 9 of their papers we have counts for
3 papers · 1 filter
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…
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…
New Tolerance Factor to Predict the Stability of Perovskite Oxides and Halides
Christopher J. Bartel, Christopher Sutton, Bryan R. Goldsmith +4
Predicting the stability of the perovskite structure remains a longstanding challenge for the discovery of new functional materials for many applications including photovoltaics an…