Ab initio methods and energy materials
Publications
2026
The diffusion-driven orthorhombic to tetragonal transition in YBa2Cu3O7 derived with a machine learning interatomic potential
NPJ QUANTUM MATERIALS, Vol. 11, Article 41
(Article in journal)
https://dx.doi.org/10.1038/s41535-026-00891-7
High-pressure formation and characterization of a boron carbide polymorph featuring bent C-B-C chains
Physical Review B, Vol. 113, Article 104108
(Article in journal)
https://dx.doi.org/10.1103/v5kf-svcz
Ab initio determination of phase stabilities of dynamically disordered solids: rotational C2 disorder in Li2C2
Scientific Reports, Vol. 16, Article 8965
(Article in journal)
https://dx.doi.org/10.1038/s41598-026-43795-z
Critical importance of k-point convergence in supercell calculations of mechanical instabilities: Implications for shape-memory alloys
COMPUTATIONAL CONDENSED MATTER, Vol. 46, Article e01254
(Article in journal)
https://dx.doi.org/10.1016/j.cocom.2026.e01254
Revealing the Catalytic Heart of Brownmillerites for the Oxygen Evolution Reaction
The Journal of Physical Chemistry Letters
(Article in journal)
https://dx.doi.org/10.1021/acs.jpclett.5c03520
High-Pressure Synthesis of the First Thermodynamically Stable Silver Nitride, AgN5
JACS Au, Vol. 6, p. 193-199
(Article in journal)
https://dx.doi.org/10.1021/jacsau.5c01135
Reply to: Synthesis of goldene comprising single-atom layer gold
NATURE SYNTHESIS
(Article in journal)
https://dx.doi.org/10.1038/s44160-025-00960-y
2025
Revisiting thermal transport in CuCl: First-principles calculations and machine learning force fields
Physical Review B, Vol. 112, Article 214306
(Article in journal)
https://dx.doi.org/10.1103/8p6y-fsmh
Correction: Corrigendum to "Elucidating dislocation core structures in titanium nitride through high-resolution imaging and atomistic simulations". [Mater. Des. 224 (2022) 111327]
Materials & design, Vol. 260, Article 115191
(Article in journal)
https://dx.doi.org/10.1016/j.matdes.2025.115191
Anharmonic phonons, thermal expansion, and nuclear quantum effects in Zn
Physical Review Materials, Vol. 9, Article 125001
(Article in journal)
https://dx.doi.org/10.1103/pr3j-jwd5
