249 citations · 402 across the 4 of their papers we have counts for
4 papers
Dome-like pressure-temperature phase diagram of the cooperative Jahn--Teller distortion in NaNiO
Liam A. V. Nagle-Cocco, James M. A. Steele, Shiyu Deng +6
NaNiO is a Ni-containing layered material consisting of alternating triangular networks of Ni and Na cations, separated by octahedrally-coordinated O anions. At ambient…
Displacive Jahn--Teller transition in NaNiO
Liam Agostino Vincenzo Nagle-Cocco, Annalena R. Genreith-Schriever, James M. A. Steele +10
Below its Jahn--Teller transition temperature, , NaNiO has a monoclinic layered structure consisting of alternating layers of edge-sharing NaO and Jahn-Telle…
A foundation model for atomistic materials chemistry
Ilyes Batatia, Philipp Benner, Yuan Chiang +85
Atomistic simulations of matter, especially those that leverage first-principles (ab initio) electronic structure theory, provide a microscopic view of the world, underpinning much…
Oxygen Hole Formation Controls Stability in LiNiO Cathodes: DFT Studies of Oxygen Loss and Singlet Oxygen Formation in Li-Ion Batteries
A. R. Genreith-Schriever, H. Banerjee, A. S. Menon +4
Ni-rich cathode materials achieve both high voltages and capacities in Li-ion batteries but are prone to structural instabilities and oxygen loss via the formation of singlet oxyge…