425 citations · 2.7k across the 48 of their papers we have counts for
49 papers
Modelling structure and ionic diffusion in a class of ionic liquid crystal-based solid electrolytes
Md Sharif Khan, Ambroise Van Roekeghem, Stefano Mossa +4
Next-generation high-efficiency Li-ion batteries require an electrolyte that is both safe and thermally stable. A possible choice for high performance all-solid-state Li-ion batter…
Finite temperature dielectric properties of KTaO from first principles and machine learning: Phonon spectra, Barrett law, strain engineering and electrostriction
Quintin N. Meier, Natalio Mingo, Ambroise van Roekeghem
Despite important breakthroughs in the last decade, the calculation of temperature dependent properties of solids still remains a challenging task, especially in the vicinity of st…
Site independent strong phonon-vacancy scattering in high temperature ceramics ZrB and HfB
Vrishali Sonar, Rohan Dehankar, K. P. Vijayalakshmi +2
Similar effects of metal and boron vacancies on phonon scattering and lattice thermal conductivity () of ZrB and HfB are reported. These defects challenge the conventi…
Free energy of (CoxMn1-x)3O4 mixed phases from machine-learning-enhanced ab initio calculations
Suzanne K. Wallace, Anton S. Bochkarev, Ambroise van Roekeghem +3
(CoxMn1-x)3O4 is a promising candidate material for solar thermochemical energy storage. A high-temperature model for this system would provide a valuable tool for evaluating its p…
How do defects limit the ultrahigh thermal conductivity of BAs? A first principles study
Mauro Fava, Nakib Haider Protik, Chunhua Li +6
The promise enabled by BAs high thermal conductivity in power electronics cannot be assessed without taking into account the reduction incurred when doping the material. Using firs…
Quantum Self-Consistent Ab-Initio Lattice Dynamics
Ambroise van Roekeghem, Jesús Carrete, Natalio Mingo
The Quantum Self-Consistent Ab-Initio Lattice Dynamics package (QSCAILD) is a python library that computes temperature-dependent effective 2nd and 3rd order interatomic force const…