Chad W. Sinclair and Joerg Rottler
Phys. Rev. Materials 9, 123402 (2025) - Published 16 December, 2025
This work offers a new perspective on the kinetic properties of interfaces in crystalline materials, showing that linear-response theory fails at low temperatures and low driving forces in the presence of solute atoms where memory effects cannot be ignored. A time-local (TCL) propagator approach is developed to extrapolate from short, memory-containing trajectories to the long-time diffusive behavior of the interface. This provides a method to overcome time-scale limitations in atomistic simulations and obtain the coarse-grained information needed for continuum models.
A. Bagard, C. Hu, X. Henning, T. Fix, M. Lenertz, A. Dinia, S. Colis, and M. V. Rastei
Phys. Rev. Materials 9, 123801 (2025) - Published 1 December, 2025
A method for measuring the depletion region width at oxide heterostructure interfaces is developed. It is demonstrated on bismuth ferrite–chromite thin films that exhibit p-type behavior and form a p–n-like junction when grown on a Nb-doped strontium titanate substrate. Using surface photovoltage measurements with Kelvin probe force microscopy under illumination on films of different thicknesses, a maximum SPV response is identified, revealing the depletion region width. This width also enables estimation of the acceptor concentration in the film, providing a non-destructive approach to probing ferroelectric heterostructures.
Matteo Michiardi, Fabian Arnold, Ganapathy Vaitheeswaran, Ryan P. Day, Karl Fischer, Gummula Shwetha, Venkatakrishnan Kanchana, Davide Curcio, Klara Volckaert, Marco Bianchi, Ilya S. Elfimov, Bo Brummerstedt Iversen, Andrea Damascelli, and Philip Hofmann
Phys. Rev. Materials 9, 124201 (2025) - Published 9 December, 2025
Square-net Dirac semimetals like ZrSiS and SrMnBi₂ have attracted intense interest for their topologically protected electronic states and exceptional transport properties. The authors introduce rare-earth diantimonides (RSb₂) as a distinct new family that breaks new ground in this evolving field. Unlike the well studied tetragonal P4/nmm and I4/mmm families, RSb₂ compounds crystallize in an orthorhombic Cmca structure featuring staggered antimony square nets. Through comprehensive spectroscopic studies of LaSb₂, they reveal how this unique structure generates a double nodal-line topology with graphene-comparable Fermi velocities. The broken local symmetry further enables a Rashba-2 effect, providing layer-dependent spin polarization within a centrosymmetric bulk. This discovery significantly expands the square-net materials landscape, establishing RSb₂ as a versatile platform for exploring novel topological phenomena and potential spintronic applications.
Junfa Lin, Jianfeng Guo, Huan Wang, Xiaoyan Wang, Sheng Xu, Xiangyu Zeng, Yu Zhang, Zhihai Cheng, and Tian-Long Xia
Phys. Rev. Materials 9, 124403 (2025) - Published 5 December, 2025
Novel Hall phenomena are observed in centrosymmetric Mn5Ge3 ferromagnet. Contrary to the typical behavior observed in most ferromagnets, the large anomalous Hall effect is strongly suppressed at low temperatures, giving way to a dominant ordinary Hall effect that is well described by a two-band model. This unique temperature dependence suggests a competition between intrinsic and skew-scattering mechanisms. Furthermore, this work identifies two distinct origins of the topological Hall effect: one arising from non-collinear spin textures and the other from skyrmion bubbles. These findings offer new insights into both the anomalous and topological Hall effects.
Taiki Shiotani, Takeshi Waki, Yoshikazu Tabata, Hiroyuki Nakamura, and István Kézsmárki
Phys. Rev. Materials 9, 124411 (2025) - Published 17 December, 2025
Magnetic pyrochlore systems are a fertile ground for discovering unconventional electronic and magnetic states. In this study, the authors describe the first successful growth of single crystals of the site-ordered cubic Laves phase InCo ( = Dy-Tm) containing Co pyrochlore and rare-earth face-centered cubic sublattices. They discovered that these materials are compensated ferrimagnets with Curie temperatures exceeding room temperature. Due to the interplay between Co-3 and -4 electrons, these materials exhibit a variety of low-temperature magnetization anomalies, magnetic anisotropy, and compensation. Notably, DyInCo exhibits the magnetization compensation near room temperature. These findings highlight the InCo family of magnetic pyrochlores as promising candidates for spintronics applications based on magnetization compensation.
Haoyu Luo, Wuhan Yuan, Tailong Shi, Zhen Zhu, Hua Hong, and Litao Sun
Phys. Rev. Materials 9, L120801 (2025) - Published 23 December, 2025
Jonathan Rommelfangen, Alex Redinger, Marco Antonio Gonzalez-Angulo, Devendra Pareek, and Levent Gütay
Phys. Rev. Materials 9, L121001 (2025) - Published 19 December, 2025
Jueli Shi, Widitha S. Samarakoon, Min-Ju Choi, Le Wang, Jeffrey A. Dhas, Zhenzhong Yang, Zhan Zhang, Jinhui Tao, Mark E. Bowden, Zihua Zhu, Hua Zhou, Zhenxing Feng, and Yingge Du
Phys. Rev. Materials 9, 123401 (2025) - Published 8 December, 2025
Chad W. Sinclair and Joerg Rottler
Phys. Rev. Materials 9, 123402 (2025) - Published 16 December, 2025
This work offers a new perspective on the kinetic properties of interfaces in crystalline materials, showing that linear-response theory fails at low temperatures and low driving forces in the presence of solute atoms where memory effects cannot be ignored. A time-local (TCL) propagator approach is developed to extrapolate from short, memory-containing trajectories to the long-time diffusive behavior of the interface. This provides a method to overcome time-scale limitations in atomistic simulations and obtain the coarse-grained information needed for continuum models.
Y. Chen, A. Meléndez-Sans, S. Kimura, L. H. Tjeng, and S. G. Altendorf
Phys. Rev. Materials 9, 123403 (2025) - Published 24 December, 2025
Quentin Bizot and Noel Jakse
Phys. Rev. Materials 9, 123404 (2025) - Published 29 December, 2025
Juefei Wu, Dexi Shao, Junjie Wang, Yu Han, Bangshuai Zhu, Cuiying Pei, Qi Wang, Jian Sun, and Yanpeng Qi
Phys. Rev. Materials 9, 123601 (2025) - Published 1 December, 2025
Ian MacLaren, Andrew T. Fraser, and Matthew R. Lipsett
Phys. Rev. Materials 9, 123602 (2025) - Published 3 December, 2025
Domain orientations in epitaxial films can be determined by selected-area or nanobeam electron diffraction and visualised in real space using dark-field imaging. But the interpretation can be unclear because 3D information is lost when just working with low angle diffraction spots. However, if Digital Dark Field is used with reflections in Higher Order Laue zones, these ambiguities can be resolved. This approach is used to reconstruct the 3D orientations of La atom modulations in films of LaCoMnO grown on two different substrates, which reveals a strain-driven reorientation invisible to low angle diffraction or conventional dark field imaging.
Kaiwei Feng, Guanjian Cheng, and Wan-Jian Yin
Phys. Rev. Materials 9, 123603 (2025) - Published 11 December, 2025
The authors have developed a full-space inverse design strategy powered by machine-learning force fields to accelerate the discovery of superhard materials. Using the DREAM framework, they identify two carbon allotropes and three B–C–N compounds with exceptional mechanical performance, including elastic moduli that surpass diamond along certain crystallographic directions. By integrating active learning, global optimization, and first-principles validation, their approach efficiently navigates vast configurational spaces and reveals that incorporating up to 40% B–N enables structurally diverse and superhard phases. This work demonstrates a robust pathway toward data-driven exploration and design of next-generation ultrahard materials.
Zhenzhen Yan, Peng Luo, Huang Huang, Jiong Zhou, Huipu Liu, Yuqing Lu, Jun Wang, Bin Xu, Jun Ding, and Fan Zhu
Phys. Rev. Materials 9, 123604 (2025) - Published 12 December, 2025
Beñat Gurrutxaga Lerma
Phys. Rev. Materials 9, 123605 (2025) - Published 26 December, 2025
Konstantin D. Litasov, Vadim V. Brazhkin, Victor D. Selemir, Pavel B. Repin, Alexey S. Korshunov, Alexander I. Bykov, Gennady V. Boriskov, Nursultan E. Sagatov, Talgat M. Inerbaev, Nikolay I. Egorov, Yury B. Kudasov, Igor V. Makarov, Dmitry A. Maslov, Valery N. Pavlov, Vadim V. Platonov, Ilya S. Strelkov, Oleg M. Surdin, Roman V. Kozabaranov, Alexander V. Bochkarev, Anton A. Agapov, and Natalia A. Belyaeva
Phys. Rev. Materials 9, 123606 (2025) - Published 31 December, 2025
F. J. Dominguez-Gutierrez, M. Frelek-Kozak, G. Markovic, M. A. Stróżyk, A. Daramola, M. Traversier, A. Fraczkiewicz, A. Zaborowska, T. Khvan, I. Jozwik, and L. Kurpaska
Phys. Rev. Materials 9, 123607 (2025) - Published 31 December, 2025
A. Bagard, C. Hu, X. Henning, T. Fix, M. Lenertz, A. Dinia, S. Colis, and M. V. Rastei
Phys. Rev. Materials 9, 123801 (2025) - Published 1 December, 2025
A method for measuring the depletion region width at oxide heterostructure interfaces is developed. It is demonstrated on bismuth ferrite–chromite thin films that exhibit p-type behavior and form a p–n-like junction when grown on a Nb-doped strontium titanate substrate. Using surface photovoltage measurements with Kelvin probe force microscopy under illumination on films of different thicknesses, a maximum SPV response is identified, revealing the depletion region width. This width also enables estimation of the acceptor concentration in the film, providing a non-destructive approach to probing ferroelectric heterostructures.
Yangchao Liao, Wei Chen, and Zhiping Xu
Phys. Rev. Materials 9, 123802 (2025) - Published 5 December, 2025
Baptiste Labonne, Christine Guéneau, and Marjorie Bertolus
Phys. Rev. Materials 9, 123803 (2025) - Published 9 December, 2025
Piyush Paliwal and Aftab Alam
Phys. Rev. Materials 9, 123804 (2025) - Published 24 December, 2025
W. Desrat, M. Moret, J. Plo, T. Michel, A. Ibanez, P. Valvin, V. Jacques, I. Philip-Robert, G. Cassabois, and B. Gil
Phys. Rev. Materials 9, 124001 (2025) - Published 1 December, 2025
Yuncheng Mao, Ju Zhou, Myrta Grüning, and Claudio Attaccalite
Phys. Rev. Materials 9, 124002 (2025) - Published 4 December, 2025
Byeoksong Lee, Minki Lee, and Joongoo Kang
Phys. Rev. Materials 9, 124003 (2025) - Published 19 December, 2025
Alex Boehm, Christopher M. Smyth, Andrew R. Kim, Don Bethke, Tzu-Ming Lu, Jose J. Fonseca, Jeremy T. Robinson, and Taisuke Ohta
Phys. Rev. Materials 9, 124004 (2025) - Published 22 December, 2025
Asghar Hussain, Chenxin Zhang, and Qian Wang
Phys. Rev. Materials 9, 124005 (2025) - Published 24 December, 2025
Matteo Michiardi, Fabian Arnold, Ganapathy Vaitheeswaran, Ryan P. Day, Karl Fischer, Gummula Shwetha, Venkatakrishnan Kanchana, Davide Curcio, Klara Volckaert, Marco Bianchi, Ilya S. Elfimov, Bo Brummerstedt Iversen, Andrea Damascelli, and Philip Hofmann
Phys. Rev. Materials 9, 124201 (2025) - Published 9 December, 2025
Square-net Dirac semimetals like ZrSiS and SrMnBi₂ have attracted intense interest for their topologically protected electronic states and exceptional transport properties. The authors introduce rare-earth diantimonides (RSb₂) as a distinct new family that breaks new ground in this evolving field. Unlike the well studied tetragonal P4/nmm and I4/mmm families, RSb₂ compounds crystallize in an orthorhombic Cmca structure featuring staggered antimony square nets. Through comprehensive spectroscopic studies of LaSb₂, they reveal how this unique structure generates a double nodal-line topology with graphene-comparable Fermi velocities. The broken local symmetry further enables a Rashba-2 effect, providing layer-dependent spin polarization within a centrosymmetric bulk. This discovery significantly expands the square-net materials landscape, establishing RSb₂ as a versatile platform for exploring novel topological phenomena and potential spintronic applications.
Jan Karthein, Jonas Buchhorn, Kaycee Underwood, Abdur Rehman Jalil, Max Vaßen-Carl, Peter Schüffelgen, Detlev Grützmacher, and Thomas Schäpers
Phys. Rev. Materials 9, 124202 (2025) - Published 10 December, 2025
Gerhard H. Fecher, Roshnee Sahoo, and Claudia Felser
Phys. Rev. Materials 9, 124401 (2025) - Published 3 December, 2025
Andrea Peralta-Somoza, Myoung Woo-Yoo, Sandra Lopez, Rafael Fuster, Mariona Cabero, José María Gonzalez-Calbet, Javier Tornos, Alberto Rivera, Federico Mompeán, Mar García-Hernández, Timothy R. Charlton, Brian J. Kirby, Stephan Rosenkranz, Daniel Haskel, Yongseong Choi, Joerg Strempfer, Xiao Wang, Zouhair Sefrioui, Carlos León, Javier E. Villegas, Suzanne G. E. te Velthuis, and Jacobo Santamaría
Phys. Rev. Materials 9, 124402 (2025) - Published 4 December, 2025
The authors reveal a magnetic proximity effect in LaSrMnO (LSMO)/SrIrO (SIO) heterostructures arising from an interfacial reconstruction. When LSMO caps SIO, LSMO retains interfacial ferromagnetism, polarizing the iridate and producing an emergent, intrinsic AHE. Reversing the stack (SIO/LSMO) suppresses interfacial LSMO magnetism; the proximity effect and AHE vanish. These results identify interface-engineered chemistry and bonding as the lever controlling proximity magnetism and topological AHE at a 3d/5d oxide interface, highlighting a tunable interplay of topology and correlations with prospects for topological spintronics and spin-orbitronic devices.
Junfa Lin, Jianfeng Guo, Huan Wang, Xiaoyan Wang, Sheng Xu, Xiangyu Zeng, Yu Zhang, Zhihai Cheng, and Tian-Long Xia
Phys. Rev. Materials 9, 124403 (2025) - Published 5 December, 2025
Novel Hall phenomena are observed in centrosymmetric Mn5Ge3 ferromagnet. Contrary to the typical behavior observed in most ferromagnets, the large anomalous Hall effect is strongly suppressed at low temperatures, giving way to a dominant ordinary Hall effect that is well described by a two-band model. This unique temperature dependence suggests a competition between intrinsic and skew-scattering mechanisms. Furthermore, this work identifies two distinct origins of the topological Hall effect: one arising from non-collinear spin textures and the other from skyrmion bubbles. These findings offer new insights into both the anomalous and topological Hall effects.
Nabil Menai, Martin Gradhand, and Derek A. Stewart
Phys. Rev. Materials 9, 124404 (2025) - Published 8 December, 2025
Hong-Suk Choi, Myung-Chul Jung, Kyo-Hoon Ahn, Warren E. Pickett, and Kwan-Woo Lee
Phys. Rev. Materials 9, 124405 (2025) - Published 8 December, 2025
Haiyang Yang, Pengyu Su, Zhaoyu Zhu, Zhiyu Zeng, Jing Wang, Jialu Wang, Dexin Yang, Chenchao Xu, Yuke Li, and Xuefeng Zhang
Phys. Rev. Materials 9, 124406 (2025) - Published 11 December, 2025
Qiming Lv, Feng Jin, Mingqiang Gu, Kunjie Dai, Qing Wang, Zhengguo Liang, Huan Ye, Jinfeng Zhang, Zixun Zhang, Jingdi Lu, Min Ge, Lingfei Wang, and Wenbin Wu
Phys. Rev. Materials 9, 124407 (2025) - Published 12 December, 2025
This study demonstrates precise control over oxygen vacancy channel (OVC) orientations in brownmillerite LaCaMnO films through strain engineering achieved by tuning the crystallographic orientation of NdGaO substrates. Horizontal OVCs yield atomically sharp interfaces, whereas vertical ones develop interfacial layers to maintain oxygen connectivity. The films undergo reversible topotactic transitions between brownmillerite and perovskite phases, accompanied by a transformation between half-metallic ferromagnetism and insulating antiferromagnetism. The study elucidates how strain states, Mn valence, and Mn–O hybridization govern interfacial and electronic structures, providing design strategies for oxide electronics with tunable functionalities.
Hao Wu and Daniel F. Agterberg
Phys. Rev. Materials 9, 124408 (2025) - Published 15 December, 2025
Anita Yadav, Nataša Stojić, and Nadia Binggeli
Phys. Rev. Materials 9, 124409 (2025) - Published 16 December, 2025
Matthew S. Cook, Brenden R. Ortiz, Pyeongjae Park, Karolina Gornicka, Suchismita Sarker, Jiaqiang Yan, and Michael A. McGuire
Phys. Rev. Materials 9, 124410 (2025) - Published 16 December, 2025
Taiki Shiotani, Takeshi Waki, Yoshikazu Tabata, Hiroyuki Nakamura, and István Kézsmárki
Phys. Rev. Materials 9, 124411 (2025) - Published 17 December, 2025
Magnetic pyrochlore systems are a fertile ground for discovering unconventional electronic and magnetic states. In this study, the authors describe the first successful growth of single crystals of the site-ordered cubic Laves phase InCo ( = Dy-Tm) containing Co pyrochlore and rare-earth face-centered cubic sublattices. They discovered that these materials are compensated ferrimagnets with Curie temperatures exceeding room temperature. Due to the interplay between Co-3 and -4 electrons, these materials exhibit a variety of low-temperature magnetization anomalies, magnetic anisotropy, and compensation. Notably, DyInCo exhibits the magnetization compensation near room temperature. These findings highlight the InCo family of magnetic pyrochlores as promising candidates for spintronics applications based on magnetization compensation.
Rabindra Basnet and Ramesh C. Budhani
Phys. Rev. Materials 9, 124412 (2025) - Published 18 December, 2025
Ricardo P. Moreira, E. Lora da Silva, Gonçalo N. P. Oliveira, P. Neenu Lekshmi, Pedro Rocha-Rodrigues, Fábio G. Figueiras, Abderrazzak Ait Bassou, Alessandro Stroppa, Claire V. Colin, Céline Darie, João G. Correia, Lucy V. C. Assali, Helena M. Petrilli, Armandina M. L. Lopes, and João P. Araújo
Phys. Rev. Materials 9, 124413 (2025) - Published 26 December, 2025
Yue-Fei Hou, Zhibin Shao, Minghu Pan, Shiyang Wu, Fawei Zheng, Zhen-Guo Fu, and Ping Zhang
Phys. Rev. Materials 9, 124414 (2025) - Published 29 December, 2025
Piotr Józef Bardziński, Dagmara Kulesza, Paul D. Asimow, Jinping Hu, Stephen Armstrong, Daniel M. Silevitch, and T. F. Rosenbaum
Phys. Rev. Materials 9, 124415 (2025) - Published 29 December, 2025
Suman Kalyan Pradhan, Weiqi Liu, Jicheng Wang, Yongli Yu, Wenxing Chen, Jinbo Yang, Yanglong Hou, and Rui Wu
Phys. Rev. Materials 9, 124416 (2025) - Published 29 December, 2025
Xuxuan Huang, Teli Lin, Qian Liu, Zihao Cheng, Junmei Du, Jiao Chen, Lishu Zhang, Lei Shen, and Yuanzheng Chen
Phys. Rev. Materials 9, 124417 (2025) - Published 30 December, 2025
Peng Chen, Dawei Wang, Alejandro Mercado Tejerina, Keisuke Yazawa, Andriy Zakutayev, Charles Paillard, and Laurent Bellaiche
Phys. Rev. Materials 9, 124418 (2025) - Published 31 December, 2025
Erlend Lemva Ousdal, Misagh Ghezellou, Jawad Ul-Hassan, Andrej Kuznetsov, Lasse Vines, and Marianne Etzelmüller Bathen
Phys. Rev. Materials 9, 124601 (2025) - Published 2 December, 2025
John L. Lyons
Phys. Rev. Materials 9, 124602 (2025) - Published 1 December, 2025
C. J. Wang, M. Matsubara, and E. Bellotti
Phys. Rev. Materials 9, 124603 (2025) - Published 10 December, 2025
Jianrui Wang, Yi Huang, Dongsheng He, and Jiaqing He
Phys. Rev. Materials 9, 124604 (2025) - Published 17 December, 2025
Phase transitions at the nanoscale are strongly governed by interfacial interactions and can proceed through entirely new mechanisms compared to bulk systems. Here, the authors report a surface phase transition of crystalline α-silicon nitride (α-SiN) originating from amorphous silicon nitride, catalyzed by migrating Au–Pd nanodroplets. In situ transmission electron microscopy directly visualizes the stepwise catalytic cycle, which consists of the dissolution of Si into the nanodroplet and its subsequent precipitation. These dissolution–precipitation processes act as alternating “pull” and “push” forces that drive the nanocatalyst forward, thereby sustaining the solid–solid phase transition. This work demonstrates a nanoscale phase transition occurring at significantly lower temperatures than its bulk counterpart and unveils a general mechanistic pathway for catalytically mediated solid–solid phase transformations.
A. Sameer Nabi and Sahar Sharifzadeh
Phys. Rev. Materials 9, 124605 (2025) - Published 18 December, 2025
Joshua J. P. Cooper, Jared W. Mitchell, Shane Smolenski, Ming Wen, Eoghan Downey, Chris Jozwiak, Aaron Bostwick, Eli Rotenberg, Kai Sun, Dominika Zgid, Na Hyun Jo, and Rachel S. Goldman
Phys. Rev. Materials 9, 124606 (2025) - Published 22 December, 2025
Shuaiwei Fan, Sixin Kang, and Su-Huai Wei
Phys. Rev. Materials 9, 124607 (2025) - Published 23 December, 2025
Jiaqiang Yan, David J. Singh, Bayram Saparov, Huibo Cao, Yejun Feng, Jinguang Cheng, Yoshia Uwatoko, and David Mandrus
Phys. Rev. Materials 9, 124801 (2025) - Published 8 December, 2025
Shama, Jordan T. McCourt, Merve Baksi, Gleb Finkelstein, and Divine P. Kumah
Phys. Rev. Materials 9, 124802 (2025) - Published 12 December, 2025
V. V. Ladygin, F. Knoop, C. M. Bernal-Choban, G. E. Granroth, and B. Fultz
Phys. Rev. Materials 9, 125001 (2025) - Published 4 December, 2025
Qianshan Quan, Longbing Shang, and Chang-Kui Duan
Phys. Rev. Materials 9, 125201 (2025) - Published 1 December, 2025
Jaeyeon Jo, Asad Ali, Jeong Hyun Han, Ji-Hwan Kwon, Ki Tae Nam, Gyu-Chul Yi, and Miyoung Kim
Phys. Rev. Materials 9, 125202 (2025) - Published 4 December, 2025
Combining plasmonic nanoparticles with dielectric nanostructures opens new opportunities for nanoscale control of light, yet the plasmonic field behavior in such hybrid architectures remains underexplored. Here, the authors demonstrate non-monochromatic plasmon excitations in a hybrid structure of a metal nanoparticle on a dielectric nanowire (Ag on ZnO, as a representative model). Monochromated electron energy loss spectroscopy, combined with tomography, enabled them to observe two plasmon modes with an energy difference of ~0.3 eV, whose three-dimensional near-field distributions were distinctly resolved at the nanoscale in this hybrid system. Supported by comprehensive numerical simulations, the results reveal that asymmetry in the dielectric environment surrounding the plasmonic nanoparticle governs the tunability of plasmon energies and near-field distributions.
Xiang Li, Zhen Guan, ZhenHua Li, Hong-gang Luo, and Zhi-Ming Yu
Phys. Rev. Materials 9, 125203 (2025) - Published 12 December, 2025
Camino Martín-Sánchez, Ana Sánchez-Iglesias, José Antonio Barreda-Argüeso, Jean-Paul Itié, Paul Chauvigne, Luis M. Liz-Marzán, and Fernando Rodríguez
Phys. Rev. Materials 9, 125204 (2025) - Published 22 December, 2025
Ali Tehranchi, Tilmann Hickel, and Jörg Neugebauer
Phys. Rev. Materials 9, 125401 (2025) - Published 2 December, 2025
Haifeng Li, Bohang Song, Yiming Chen, Xue Rui, Robert F. Klie, Teak D. Boyko, John W. Freeland, Maria K. Y. Chan, Jue Liu, and Jordi Cabana
Phys. Rev. Materials 9, 125402 (2025) - Published 5 December, 2025
Here, the authors interrogate the sequential structural and electronic evolution of LiRuO during Li cycling. The material transforms from a well-ordered monoclinic phase, dominated by classical Ru-centered redox activity, to a complex trigonal phase characterized by predominant involvement of O 2p hybridized states. The analysis highlights the strong coupling between lattice distortions, Ru-O bond rearrangements, and the transitions in redox behavior. These transformations, tracked by diffraction and X-ray absorption spectroscopy, elucidate the origins of voltage hysteresis and emphasize the importance of structural fidelity in modeling oxygen redox mechanisms in layered oxide battery cathodes.
Chengjie Mao, Fankang Li, Jennifer L. Niedziela, Aiden Sable, Iyad I. al-Qasir, Masaaki Matsuda, Daniel M. Pajerowski, Tao Hong, Michael E. Manley, and Olivier Delaire
Phys. Rev. Materials 9, 125403 (2025) - Published 17 December, 2025
Sanjeet Kaur, Daniel R. Mason, Prashanth Srinivasan, Stephen Dixon, Sid Mungale, Teresa Orr, Mikhail Yu. Lavrentiev, and Duc Nguyen-Manh
Phys. Rev. Materials 9, 125404 (2025) - Published 24 December, 2025
Xiumin Liu, Xinyue Zhang, Yabei Wu, Xuehai Ju, Caichao Ye, and Wenqing Zhang
Phys. Rev. Materials 9, 125405 (2025) - Published 29 December, 2025
The authors present the Organic Polymer Energy Conversion Materials (OPECM) Dataset, comprising 3,225 polymers systematically categorized into three key areas: organic semiconductors, photovoltaics, and dielectric materials. Leveraging this dataset, they developed polymer unit-guided regression models to accurately predict essential properties: electron/hole mobility, power conversion efficiency, and dielectric constant, while identifying pivotal polymer units that govern material performance. Moreover, using the SISSO method, the authors constructed interpretable symbolic regression models that uncover critical molecular features and their functional roles in energy conversion. This study provides both data and insights to accelerate the rational design of multi-functional energy materials.
Thomas H. Metcalf, Xiao Liu, Riccardo Casalini, and Raymond Robie
Phys. Rev. Materials 9, 125601 (2025) - Published 5 December, 2025
Charith R. DeSilva, Matthew D. Witman, and Dallas R. Trinkle
Phys. Rev. Materials 9, 125801 (2025) - Published 19 December, 2025
Sultana Rijuwana Haque and Suparna Bhattacharjee
Phys. Rev. Materials 9, 126001 (2025) - Published 2 December, 2025
Yogendra Limbu, Hari Paudyal, Michael E. Flatté, and Durga Paudyal
Phys. Rev. Materials 9, 126201 (2025) - Published 19 December, 2025
