148 citations · 608 across the 17 of their papers we have counts for
4 papers · 1 filter
Mag4: An Automated First-Principles Workflow to Extract Magnetic Interactions, from Pair Couplings to Four-Spin Ring Exchange
Xavier Rocquefelte, Peter Blaha
Chemists design magnetic materials through structure-property relationships built on pairwise exchange couplings , now extracted routinely from first principles by energy-mappin…
Deciphering Mechanoluminescence: How the Nature of Mechanical Stress and Structural Dimensionality Shape Mechanisms and Responses
Alexis Duval, Xavier Rocquefelte, Yann Gueguen +2
Mechanoluminescent materials exhibit a broad spectrum of controllable light-emission responses to mechanical stimuli of varying types and magnitudes. Yet progress toward high-perfo…
Mechanoluminescence in crystalline inorganic materials: local disorder and the elastic distortion hypothesis
T. Rouxel, X. Rocquefelte, S. Tanabe
In this exploratory work, we aim to understand the mechanoluminescence (ML) phenomenon manifested by various inorganic compounds by focusing on the influence of mechanical loading…
Mechanistic Insights into Li+ Transport Enabled by Isolated Sulfur Species in Li3PS4 Glasses
J. Pawelko, X. Rocquefelte, A. Tetenoire +3
All-solid-state lithium-ion batteries have renewed interest in high-performance solid electrolytes. Li3PS4 (Li2S-P2S5) glasses are among the most studied due to their high ionic co…