58 citations · 218 across the 13 of their papers we have counts for
14 papers
Decoding Composition-Structure-Performance Relations in Sodium Layered Oxide Positive Electrode Materials
Yunyeong Choi, Hasindhi H. Lokuge, Joshua D. Bocarsly +1
Layered sodium transition-metal (TM) oxides, NaTMO, are among the most promising sodium-ion positive electrode materials, yet their Na/vacancy orderings, layer stacking seq…
From Knowledge to Action: Outcomes of the 2025 Large Language Model (LLM) Hackathon for Applications in Materials Science and Chemistry
Aritra Roy, Kevin Shen, Andrew MacBride +350
Large language models (LLMs) are rapidly changing how researchers in materials science and chemistry discover, organize, and act on scientific knowledge. This paper analyzes a broa…
Reflections from the 2024 Large Language Model (LLM) Hackathon for Applications in Materials Science and Chemistry
Yoel Zimmermann, Adib Bazgir, Zartashia Afzal +141
Here, we present the outcomes from the second Large Language Model (LLM) Hackathon for Applications in Materials Science and Chemistry, which engaged participants across global hyb…
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…
Inducing Skyrmion Flop Transitions in CoZnMn at Room Temperature
Simon A. Meynell, Yolita M. Eggeler, Joshua D. Bocarsly +9
Magnetic skyrmions are topologically-protected spin textures that manifest in certain non-centrosymmetric ferromagnets under the right conditions of temperature and field. In thin…
Incommensurate structural and magnetic modulations in potassium-rich cryptomelane, KMnO ()
Liam A. V. Nagle-Cocco, Joshua D. Bocarsly, Krishnakanth Sada +9
Cryptomelane is a hollandite-like material consisting of K cations in an -MnO tunnel-like crystallographic motif. Cryptomelane with stoichiometry KMnO ($x…
Magnetoentropic mapping and computational modeling of cycloids and skyrmions in the lacunar spinels GaVS and GaVSe
Julia L. Zuo, Daniil Kitchaev, Emily C. Schueller +4
We report the feasibility of using magnetoentropic mapping for the rapid identification of magnetic cycloid and skyrmion phases in uniaxial systems, based on the GaV4S8 and GaV4Se8…
Antiferromagnetism and crystalline-electric field excitations in tetragonal NaCeO2
Mitchell M. Bordelon, Joshua D. Bocarsly, Lorenzo Posthuma +3
We investigate the crystal structure, magnetic properties, and crystalline-electric field of tetragonal, , NaCeO. In this compound, Ce ions form a tetragonally…
Robust metastable skyrmions with tunable size in the chiral magnet FePtMoN
A. S. Sukhanov, A. Heinemann, L. Kautzsch +4
Synthesis of new materials that can host magnetic skyrmions and their thorough experimental and theoretical characterization are essential for future technological applications. Th…
Structural evolution and skyrmionic phase diagram of the lacunar spinel GaMoSe
Emily C. Schueller, Daniil A. Kitchaev, Julia L. Zuo +4
In the lacunar spinels, the electronic structure is described on the basis of inter- and intra-cluster interactions of tetrahedral clusters, and tuning these can le…
Controlling Dzyaloshinskii-Moriya interactions in the skyrmion host candidates FePdPtMoN
Linus Kautzsch, Joshua D. Bocarsly, Claudia Felser +2
Ferromagnets crystallizing in structures described by chiral cubic space groups, including compounds with the B20 or -Mn structures, are known to host long-period chiral spin te…
Computational screening of magnetocaloric alloys
Christina A. C. Garcia, Joshua D. Bocarsly, Ram Seshadri
An exciting development over the past few decades has been the use of high-throughput computational screening as a means of identifying promising candidate materials for a variety…
Deciphering structural and magnetic disorder in the chiral skyrmion host materials CoZnMn ()
Joshua D. Bocarsly, Colin Heikes, Craig M. Brown +2
CoZnMn () compounds crystallizing in the chiral -Mn crystal structure are known to host skyrmion spin textures even at elevated temperatures. As in other c…
Magnetoentropic signatures of skyrmionic phase behavior in FeGe
Joshua D. Bocarsly, Ryan F. Need, Ram Seshadri +1
We demonstrate that magnetocaloric measurements can rapidly reveal details of the phase diagrams of high-temperature skyrmion hosts, concurrently yielding quantitative latent heats…