Revealing Short- and Long-range Li-ion diffusion in Li$_2$MnO$_3$ from finite-temperature dynamical mean field theory
University of Illinois at Chicago（芝加哥伊利诺伊大学）；Argonne National Laboratory（阿贡国家实验室）；Lawrence Berkeley National Laboratory（劳伦斯伯克利国家实验室）；University of California Berkeley（加州大学伯克利分校）
Alex Taekyung Lee, Kristin A. Persson, Anh T. Ngo
备注：
8 pages, 6 figures
发表信息：
Journal of Materials Chemistry A, 14, 20324 (2026)
Li$_2$MnO$_3$ is a key component of Li-excess layered cathodes of the form $(1-x),\mathrm{LiMO_2} + x,\mathrm{Li_2MnO_3}$ ($M$ = Mn, Ni, Co, \dots), yet its role in setting Li-ion transport limitations remains under debate. Here we combine DFT+$U$, finite-temperature DFT+DMFT with a continuous-time quantum Monte Carlo impurity solver, and nudged-elastic-band (NEB) calculations to study Li$^{+}$ migration in paramagnetic Li$_2$MnO$_3$ in the presence of a single Li vacancy. Evaluating DMFT total energies along the DFT+$U$ NEB geometries reveals that dynamical correlations strongly renormalize the lowest-barrier processes, reducing the activation energies to $E_a = 0.18$ eV for the shortest-range hop and $E_a = 0.50$ eV for the next-lowest (transport-controlling) step. The 0.18 eV barrier quantitatively reproduces the short-range activation energy from $μ^{+}$SR, while the 0.50 eV barrier is consistent with the long-range transport scale extracted from ac-impedance measurements. This single-vacancy, paramagnetic DMFT description thus provides a unified interpretation of local and macroscopic probes without invoking clustered vacancy configurations or strong extrinsic disorder, consistent with nearly stoichiometric Li$_2$MnO$_3$ powders. More broadly, our results highlight finite-temperature dynamical correlations as an essential ingredient for predicting ionic migration energetics in correlated oxide electrodes.
Non-monotonic hydration dependence of ionic transport in atomically-thin MnO2 sheets
Institute of Materials Science and Nanotechnology, Bilkent University（比尔肯特大学材料科学与纳米技术研究所）；Bilkent National Nanotechnology Research Center - UNAM（比尔肯特国家纳米技术研究中心）；Department of Physics, Middle East Technical University（中东理工大学物理系）
Electrochemical stability of ZnMn2O4: Understanding Zn-ion rechargeable battery capacity and degradation
我们提出了一个改进的Mn-Zn-H $_2$ O Pourbaix图，重点是与Zn/MnO $_2$可充电电池相关的参数。它绘制了MnO $_2$、ZnMn $_2$ O $_4$、ZnMn $_3$ O $_7$和MnOOH的电化学稳定性边界。该图有助于合理化实验观察过程和阶段发生在充电/放电，包括充电/放电氧化还原峰的位置和容量衰减中观察到的可充电水溶液锌离子电池固定存储。通过观察电解二氧化锰在放电和充电过程中随pH值的变化分别转化为锌锰矿和铜锰矿，验证了所提出的Pourbaix图。我们的研究结果可以指导现有的水溶液Zn/MnO $_2$可充电电池的操作条件（电位范围和pH值）的选择，以最大限度地延长其寿命。此外，电化学稳定性边界和操作条件之间的关系可以用作探索未来的水性可充电电池的阴极材料的额外设计标准。
X-ray absorption study of the ferromagnetic Cu moment at the $\mathbf{{YBa_2Cu_3O_7}/{La_{2/3}Ca_{1/3}MnO_3}}$ interface and the variation of its exchange interaction with the Mn moment
Metal-insulator transition and electroresistance in lanthanum/calcium manganites La_<1-x>Ca_<x>MnO_<3> (x = 0-0.5) from voltage-current-temperature surfaces
Revealing Hydroxide Ion Transport Mechanisms in Commercial Anion-Exchange Membranes at Nano-Scale from Machine-learned Interatomic Potential Simulations
Technische Universität Ilmenau（伊尔梅瑙工业大学）；Fraunhofer-Institut für Keramische Technologien und Systeme IKTS（弗劳恩霍夫陶瓷技术与系统研究所）
