The ABINIT project: Impact, environment and recent developments X Gonze, B Amadon, G Antonius, F Arnardi, L Baguet, JM Beuken, ...
Computer Physics Communications 248, 107042, 2020
487 2020 Efficient and accurate calculation of band gaps of halide perovskites with the Tran-Blaha modified Becke-Johnson potential B Traoré, G Bouder, W Lafargue-Dit-Hauret, X Rocquefelte, C Katan, ...
Physical Review B 99 (3), 035139, 2019
76 2019 Thermodynamic Evidence of Proximity to a Kitaev Spin Liquid in F Bahrami, W Lafargue-Dit-Hauret, OI Lebedev, R Movshovich, HY Yang, ...
Physical Review Letters 123 (23), 237203, 2019
64 2019 LiNbO3 -Type InFeO3 : Room-Temperature Polar Magnet without Second-Order Jahn–Teller Active Ions K Fujita, T Kawamoto, I Yamada, O Hernandez, N Hayashi, H Akamatsu, ...
Chemistry of Materials 28 (18), 6644-6655, 2016
54 2016 Coexistence of static and dynamic magnetism in the Kitaev spin liquid material EM Kenney, CU Segre, W Lafargue-Dit-Hauret, OI Lebedev, ...
Physical Review B 100 (9), 094418, 2019
47 2019 Experimental and Theoretical Investigation of the Anti-Ferromagnetic Coupling of CrIII Ions through Diamagnetic −O–NbV –O– Bridges M Juric, L Androš Dubraja, D Pajic, F Toric, A Zorko, A Ozarowski, ...
Inorganic Chemistry 56 (12), 6879-6889, 2017
18 2017 Bis-heteroleptic cationic iridium (III) complexes featuring cyclometalating 2-phenylbenzimidazole ligands: a combined experimental and theoretical study E Martìnez-Vollbert, C Ciambrone, W Lafargue-Dit-Hauret, C Latouche, ...
Inorganic Chemistry 61 (7), 3033-3049, 2022
11 2022 Theoretical Calculations Meet Experiment to Explain the Luminescence Properties and the Presence of Defects in m -ZrO2 W Lafargue-Dit-Hauret, R Schira, C Latouche, S Jobic
Chemistry of Materials 33 (8), 2984-2992, 2021
10 2021 Strong decoupling between magnetic subsystems in the low-dimensional spin- N Novosel, W Lafargue-Dit-Hauret, Ž Rapljenović, M Dragičević, H Berger, ...
Physical Review B 99 (1), 014434, 2019
10 2019 Potential room-temperature multiferroicity in cupric oxide under high pressure W Lafargue-Dit-Hauret, D Braithwaite, AD Huxley, T Kimura, A Saúl, ...
Physical Review B 103 (21), 214432, 2021
9 2021 Tuning of Thermometric Performances of Mixed Eu–Tb Metal–Organic Frameworks through Single‐Crystal Coordinating Solvent Exchange Reactions A Kourtellaris, W Lafargue‐Dit‐Hauret, F Massuyeau, C Latouche, ...
Advanced Optical Materials 10 (21), 2200484, 2022
8 2022 First crystal structures of oxo-bridged [Cr III Ta V] dinuclear complexes: spectroscopic, magnetic and theoretical investigations of the Cr–O–Ta core LA Dubraja, M Jurić, W Lafargue-Dit-Hauret, D Pajić, A Zorko, ...
New journal of chemistry 42 (13), 10912-10921, 2018
8 2018 Computational analysis on native and extrinsic point defects in YAG using the metaGGA SCAN method W Lafargue-Dit-Hauret, M Allix, B Viana, S Jobic, C Latouche
Theoretical Chemistry Accounts 141 (10), 58, 2022
3 2022 Influence of the Chemical Pressure on the Magnetic Properties of the Mixed Anion Cuprates Cu2 OX2 (X = Cl, Br, I) W Lafargue-Dit-Hauret, X Rocquefelte
Computation 10 (5), 73, 2022
3 2022 First-principles calculations to identify key native point defects in Sr 4 Al 14 O 25 W Lafargue-Dit-Hauret, C Latouche, M Allix, B Viana, S Jobic
Physical Chemistry Chemical Physics 24 (4), 2482-2490, 2022
3 2022 Magnetic structures of RA Susilo, X Rocquefelte, JM Cadogan, E Bruyer, W Lafargue-Dit-Hauret, ...
Physical Review B 99 (18), 184426, 2019
3 2019 Ab Initio Prediction of the Redox Potentials of 3d Transition Metals Embedded in a Semiconducting Host LatticeW Lafargue-Dit-Hauret, C Latouche, S Jobic
The Journal of Physical Chemistry C 125 (7), 4267-4276, 2021
2 2021 Large and tunable spin-orbit effect of M Fava, W Lafargue-Dit-Hauret, AH Romero, E Bousquet
Physical Review B 108 (20), L201112, 2023
1 2023 Ferroelectricity and chirality in the M Fava, W Lafargue-Dit-Hauret, AH Romero, E Bousquet
Physical Review B 109 (2), 024113, 2024
2024 CHNO–Formylnitrene, Cyanic, Isocyanic, Fulminic, and Isofulminic Acids and their Interrelationships at DFT and CASPT2 Levels of Theory D Bégué, W Lafargue-Dit-Hauret, A Dargelos, C Wentrup
The Journal of Physical Chemistry A 127 (43), 9088-9097, 2023
2023 