148 citations · 608 across the 17 of their papers we have counts for
18 papers
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…
Is the protactinium(V) mono-oxo bond weaker than what we thought?
Tamara Shaaban, Hanna Oher, Jean Aupiais +10
The bond distance is the simplest and most obvious indicator of the nature of a given chemical bond. However, for rare chemistry, it may happen that it is not yet firmly establishe…
Defect tolerance of lead-halide perovskite (100) surface relative to bulk: band bending, surface states, and characteristics of vacancies
Oleg Rubel, Xavier Rocquefelte
We characterized the formation of vacancies at a surface slab model and contrasted the results with the bulk of lead-halide perovskites using cubic and tetragonal CsPbI as repr…