Daniel Jost

All Publications

• Influence of extended interactions on spin dynamics in one-dimensional cuprates PHYSICAL REVIEW B Tang, T., Jost, D., Moritz, B., Devereaux, T. P. 2024; 110 (16)

  View details for DOI 10.1103/PhysRevB.110.165118

  View details for Web of Science ID 001335671500007

• Predicting Reactivity and Passivation of Solid-State Battery Interfaces. ACS applied materials & interfaces Lomeli, E. G., Ransom, B., Ramdas, A., Jost, D., Moritz, B., Sendek, A. D., Reed, E. J., Devereaux, T. P. 2024

  Abstract

  In this work, we build a computationally inexpensive, data-driven model that utilizes atomistic structure information to predict the reactivity of interfaces between any candidate solid-state electrolyte material and a Li metal anode. This model is trained on data from ab initio molecular dynamics (AIMD) simulations of the time evolution of the solid electrolyte-Li metal interfaces for 67 different materials. Predicting the reactivity of solid-state interfaces with ab initio techniques remains an elusive challenge in materials discovery and informatics, and previous work on predicting interfacial compatibility of solid-state Li-ion electrolytes and Li metal anodes has focused mainly on thermodynamic convex hull calculations. Our framework involves training machine learning models on AIMD data, thereby capturing information on both kinetics and thermodynamics, and then leveraging these models to predict the reactivity of thousands of new candidates in the span of seconds, avoiding the need for additional weeks-long AIMD simulations. We identify over 300 new chemically stable and over 780 passivating solid electrolytes that are predicted to be thermodynamically unfavored. Our results indicate many potential solid-state electrolyte candidates have been incorrectly labeled unstable via purely thermodynamic approaches using density functional theory (DFT) energetics, and that the pool of promising, Li-stable solid-state electrolyte materials may be much larger than previously thought from screening efforts. To showcase the value of our approach, we highlight two borate materials that were identified by our model and confirmed by further AIMD calculations to likely be highly conductive and chemically stable with Li: LiB13C2 and LiB12PC.

  View details for DOI 10.1021/acsami.4c06095

  View details for PubMedID 39277815

• Low Temperature Dynamic Polaron Liquid in a Manganite Exhibiting Colossal Magnetoresistance. Physical review letters Jost, D., Huang, H. Y., Rossi, M., Singh, A., Huang, D. J., Lee, Y., Zheng, H., Mitchell, J. F., Moritz, B., Shen, Z. X., Devereaux, T. P., Lee, W. S. 2024; 132 (18): 186502

  Abstract

  Polarons-fermionic charge carriers bearing a strong companion lattice deformation-exhibit a natural tendency for self-localization due to the recursive interaction between electrons and the lattice. While polarons are ubiquitous in insulators, how they evolve in transitions to metallic and superconducting states in quantum materials remains an open question. Here, we use resonant inelastic x-ray scattering to track the electron-lattice coupling in the colossal magneto-resistive bi-layer manganite La_{1.2}Sr_{1.8}Mn_{2}O_{7} across its metal-to-insulator transition. The response in the insulating high-temperature state features harmonic emissions of a dispersionless oxygen phonon at small energy transfer. Upon cooling into the metallic state, we observe a drastic redistribution of spectral weight from the region of these harmonic emissions to a broad high energy continuum. In concert with theoretical calculations, we show that this evolution implies a shift in electron-lattice coupling from static to dynamic lattice distortions that leads to a distinct polaronic ground state in the low temperature metallic phase-a dynamic polaron liquid.

  View details for DOI 10.1103/PhysRevLett.132.186502

  View details for PubMedID 38759205

• Publisher Correction: Geometric frustration of Jahn-Teller order in the infinite-layer lattice. Nature Kim, W. J., Smeaton, M. A., Jia, C., Goodge, B. H., Cho, B. G., Lee, K., Osada, M., Jost, D., Ievlev, A. V., Moritz, B., Kourkoutis, L. F., Devereaux, T. P., Hwang, H. Y. 2023

  View details for DOI 10.1038/s41586-023-06432-7

  View details for PubMedID 37474799

• Geometric frustration of Jahn-Teller order in the infinite-layer lattice. Nature Kim, W. J., Smeaton, M. A., Jia, C., Goodge, B. H., Cho, B., Lee, K., Osada, M., Jost, D., Ievlev, A. V., Moritz, B., Kourkoutis, L. F., Devereaux, T. P., Hwang, H. Y. 2023

  Abstract

  The Jahn-Teller effect, in which electronic configurations with energetically degenerate orbitals induce lattice distortions to lift this degeneracy, has a key role in many symmetry-lowering crystal deformations1. Lattices of Jahn-Teller ions can induce a cooperative distortion, as exemplified by LaMnO3 (refs. 2,3). Although many examples occur in octahedrally4 or tetrahedrally5 coordinated transition metal oxides due to their high orbital degeneracy, this effect has yet to be manifested for square-planar anion coordination, as found in infinite-layer copper6,7, nickel8,9, iron10,11 and manganese oxides12. Here we synthesize single-crystal CaCoO2 thin films by topotactic reduction of the brownmillerite CaCoO2.5 phase. We observe a markedly distorted infinite-layer structure, with angstrom-scale displacements of the cations from their high-symmetry positions. This can be understood to originate from the Jahn-Teller degeneracy of the dxz and dyz orbitals in the d7 electronic configuration along with substantial ligand-transition metal mixing. A complex pattern of distortions arises in a [Formula: see text] tetragonal supercell, reflecting the competition between an ordered Jahn-Teller effect on the CoO2 sublattice and the geometric frustration of the associated displacements of the Ca sublattice, which are strongly coupled in the absence of apical oxygen. As a result of this competition, the CaCoO2 structure forms an extended two-in-two-out type of Co distortion following 'ice rules'13.

  View details for DOI 10.1038/s41586-022-05681-2

  View details for PubMedID 36813969

• Quantum critical fluctuations in an Fe-based superconductor COMMUNICATIONS PHYSICS Jost, D., Peis, L., He, G., Baum, A., Gepraegs, S., Palmstrom, J. C., Ikeda, M. S., Fisher, I. R., Wolf, T., Lederer, S., Kivelson, S. A., Hackl, R. 2022; 5 (1)

  View details for DOI 10.1038/s42005-022-00981-5

  View details for Web of Science ID 000838070600001