148 citations · 608 across the 17 of their papers we have counts for
14 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…
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…
Perturbation approach to ab initio effective mass calculations
Oleg Rubel, Fabien Tran, Xavier Rocquefelte +1
A degenerate perturbation approach for effective mass calculations is implemented in the all-electron density functional theory (DFT) package WIEN2k. The accuracy is tes…
Thermodynamic Evidence of Proximity to a Kitaev Spin-Liquid in AgLiIrO
Faranak Bahrami, William Lafargue-Dit-Hauret, Oleg I. Lebedev +5
Kitaev magnets are materials with bond-dependent Ising interactions between localized spins on a honeycomb lattice. Such interactions could lead to a quantum spin-liquid (QSL) grou…
Electronic properties of Pb-I deficient lead halide perovskites
Chao Zheng, Oleg Rubel, Mikaël Kepenekian +2
The electronic structure evolution of deficient halide perovskites with a general formula was investigated using the density functional theory. The foc…
Nonlocal van der Waals functionals for solids: Choosing an appropriate one
Fabien Tran, Leila Kalantari, Boubacar Traoré +2
The nonlocal van der Waals (NL-vdW) functionals [Dion et al., Phys. Rev. Lett. 92, 246401 (2004)] are being applied more and more frequently in solid-state physics, since they have…
Absolute Reference Energy to Realign the Band-edges of Inorganic Semiconductors Using First-principles Calculations
Tilak Das, Xavier Rocquefelte, Stèphane Jobic
The challenge of finding an absolute reference energy from first-principles simulations to realigning semiconductor's valence band-top and conduction band-bottom, a theoretical met…
Atomic Configuration of Nitrogen Doped Single-Walled Carbon Nanotubes
Raul Arenal, Katia March, Chris P. Ewels +4
Having access to the chemical environment at the atomic level of a dopant in a nanostructure is crucial for the understanding of its properties. We have performed atomically-resolv…
High-pressure cupric oxide: a room-temperature multiferroic
Xavier Rocquefelte, Karlheinz Schwarz, Peter Blaha +2
Multiferroic materials, in which ferroelectric and magnetic ordering coexist, are of fundamental interest for the development of multi-state memory devices that allow for electrica…
NMR parameters in alkali, alkaline earth and rare earth fluorides from first principle calculations
Aymeric Sadoc, Monique Body, Christophe Legein +4
19F isotropic chemical shifts for alkali, alkaline earth and rare earth of column 3 basic fluorides are measured and the corresponding isotropic chemical shieldings are calculated…
Short-range magnetic order and temperature-dependent properties of cupric oxide
X. Rocquefelte, M. -H. Whangbo, A. Villesuzanne +4
The temperature dependence of the optical and magnetic properties of CuO were examined by means of hybrid density functional theory calculations. Our work shows that the spin excha…