Volume 9, Issue 8

August 2025

Browse Issues:

HIGHLIGHTED ARTICLES

EDITORS' SUGGESTION

Faceting transition in aluminum as a grain boundary phase transition

Yoonji Choi (최윤지) and Tobias Brink

Phys. Rev. Materials 9, 083607 (2025) - Published 25 August, 2025

Certain faceted grain boundaries have been observed to become flat above a critical temperature. In this work, the authors use atomistic computer simulations to show that the flat and faceted boundaries have different atomic structures. This means that the two states are in fact two distinct defect phases with different thermodynamic stability ranges and there is a first order transition between them. The change of the mesoscopic topography of the grain boundary with temperature is thus a result of the microscopic structural transition.

EDITORS' SUGGESTION

Magnetic order and physical properties of the kagome metal ${UNb}_{6} {Sn}_{6}$

Z. W. Riedel, W. Simeth, C. S. Kengle, S. M. Thomas, J. D. Thompson, A. O. Scheie, F. Ronning, C. Lane, Jian-Xin Zhu, P. F. S. Rosa, and E. D. Bauer

Phys. Rev. Materials 9, 084401 (2025) - Published 5 August, 2025

Kagome lattices provide a unique platform for probing geometrical effects, such as flatband enhancement of the density of states, frustrated magnetism, and reduced dimensionality. The chemically tunable “166” materials typically contain Kagome lattices of transition metal atoms intercalated with $f$ -electron elements, which may lead to a strong interplay between the two sublattices. Yet, uranium 5 $f$ -based 166 compounds are rare compared to 4 $f$ systems. Here the authors report the newly synthesized compound UNb $_{6}$ Sn $_{6}$ , which exhibits a remarkably complex field-temperature phase diagram with six distinct uranium-driven magnetic phases. Though zero-field neutron diffraction shows a simple A-type antiferromagnetic ground state, five additional magnetic phases are observed through electrical transport and magnetic property measurements.

EDITORS' SUGGESTION

Isolated spin ladders in ${L n}_{2} {Ti}_{9} {Sb}_{11}$ $(L n : La - Nd)$ metals

Brenden R. Ortiz, Heda Zhang, Karolina Górnicka, Matthew S. Cook, Suchismita Sarker, Satoshi Okamoto, and Jiaqiang Yan

Phys. Rev. Materials 9, 086203 (2025) - Published 18 August, 2025

The authors have synthesized a family of rare-earth intermetallics, Ln $_{2}$ Ti $_{9}$ Sb $_{11}$ (Ln=La-Nd), featuring isolated square ladders decorated with rare-earth ions. These materials offer a unique platform to explore spin-ladder physics, with tunable spin anisotropy and magnetic interactions. The ladders are well-separated, with interactions mediated by the metallic nature of this family. Notably, the lower energy scale of the rare-earth elements makes these systems highly responsive to perturbations like external magnetic fields. This tunability, combined with the diverse magnetic behaviors of the rare-earth ions, positions these materials as promising candidates for future studies in quantum magnetism.

LETTERS

Two-dimensional materials

LETTER

Inducing spin splitting and anomalous valley Hall effect in A-type AFM ${Fe}_{2} C {(OH)}_{2}$ through electric field and Janus engineering

Ankita Phutela and Saswata Bhattacharya

Phys. Rev. Materials 9, L081001 (2025) - Published 27 August, 2025

Other electronic materials

LETTER

Pressure suppresses the density wave order in kagome metal ${LuNb}_{6} {Sn}_{6}$

William R. Meier, David E. Graf, Brenden R. Ortiz, Shirin Mozaffari, and David Mandrus

Phys. Rev. Materials 9, L082001 (2025) - Published 21 August, 2025

ARTICLES

Crystal growth, crystallization, and kinetics

Atomistic study of atomic diffusion in $L 1_{2} − {FeNi}_{3}$ : Magnetochemical excitations and compositional effects

Kangming Li and Chu-Chun Fu

Phys. Rev. Materials 9, 083401 (2025) - Published 8 August, 2025

Structural and mechanical properties

Migration and aggregation of fission products and their impacts on physical properties in $U O_{2}$ : Deep potential molecular dynamics simulations

Zhihong Chen, Yunfei Hong, Junkai Deng, Zhibin Gao, Ronghua Chen, Rui Tang, Hongxing Xiao, Xiangdong Ding, and Jun Sun

Phys. Rev. Materials 9, 083601 (2025) - Published 7 August, 2025

One-dimensional thermal expansivity in natural rhodochrosite ( ${MnCO}_{3}$ )

V. F. Correa, D. J. García, M. F. Márquez-Zavalía, and N. Haberkorn

Phys. Rev. Materials 9, 083602 (2025) - Published 12 August, 2025

Effects of constituent size on dislocation nucleation in macromolecular crystals

Ryo Suzuki, Kenichi Kojima, and Masaru Tachibana

Phys. Rev. Materials 9, 083603 (2025) - Published 13 August, 2025

Chemical complexity enhances grain boundary absorption efficiency through expansion of microstate phase space

Annie K. Barnett, Jaime Marian, Mitra L. Taheri, and Michael L. Falk

Phys. Rev. Materials 9, 083604 (2025) - Published 15 August, 2025

Regulation of athermal ω formation by one-dimensional chemical ordering in Zr-10% Nb alloys

Zhishang Li, Hongjiang Li, Long Zhao, Hongxiang Zong, Xiangdong Ding, Turab Lookman, and Jun Sun

Phys. Rev. Materials 9, 083605 (2025) - Published 21 August, 2025

Plastic displacement as a collective variable to study shear-coupled grain boundary migration and grain boundary phase transitions

N. Combe, F. Mompiou, and M. Legros

Phys. Rev. Materials 9, 083606 (2025) - Published 22 August, 2025

EDITORS' SUGGESTION

Faceting transition in aluminum as a grain boundary phase transition

Yoonji Choi (최윤지) and Tobias Brink

Phys. Rev. Materials 9, 083607 (2025) - Published 25 August, 2025

Structure and energetics of ceria-zirconia alloys: Insights from first principles in the ceria-poor region

Gaël Huynh, Tristan Albaret, and David Rodney

Phys. Rev. Materials 9, 083608 (2025) - Published 27 August, 2025

Development of new methods for materials

Thermodynamical phase-stability of a Cu-Al binary system using machine-learning interatomic potentials

Edwin A. Antillon and Noam Bernstein

Phys. Rev. Materials 9, 083801 (2025) - Published 8 August, 2025

Breaking the curse of dimensionality: Solving configurational integrals for crystalline solids by tensor networks

Duc P. Truong, Benjamin Nebgen, Derek DeSantis, Dimiter N. Petsev, Kim Ø. Rasmussen, and Boian S. Alexandrov

Phys. Rev. Materials 9, 083802 (2025) - Published 27 August, 2025

Two-dimensional materials

Possible high thermoelectric power factor in alkali-metal-intercalated ${BC}_{3}$ : Anisotropic multiple valleys originating from the van Hove singularity of graphene

Ryutaro Enami, Kazuhiko Kuroki, and Masayuki Ochi

Phys. Rev. Materials 9, 084001 (2025) - Published 5 August, 2025

High-throughput computational exploration of ternary $M_{3} A_{2} X$ phases: Stability, properties, and exfoliation potential

Dandan Li, Qianku Hu, Qinghua Wu, Yukai Chang, Junkai Wang, Qixun Xia, Libo Wang, Aiguo Zhou, and Huachun Yang

Phys. Rev. Materials 9, 084002 (2025) - Published 12 August, 2025

Correct space group determination of 2D materials

Rashmi Ranjan Routaray, Eric Bousquet, Matteo Giantomassi, and Xavier Gonze

Phys. Rev. Materials 9, 084003 (2025) - Published 27 August, 2025

Topological and Dirac materials

Spin-reorientation-driven temperature-dependent intrinsic anomalous Hall conductivity observed in ${Fe}_{3} Ge$ : A ferromagnetic topological metal

Susanta Ghosh, Tushar Kanti Bhowmik, Achintya Low, and Setti Thirupathaiah

Phys. Rev. Materials 9, 084201 (2025) - Published 5 August, 2025

Fermi surface evolution in Weyl semimetal $t − {PtBi}_{2}$ probed by transverse transport properties

F. Caglieris, M. Ceccardi, D. Efremov, G. Shipunov, I. Kovalchuk, S. Aswartham, A. Veyrat, J. Dufouleur, D. Marré, B. Büchner, and C. Hess

Phys. Rev. Materials 9, 084202 (2025) - Published 18 August, 2025

A15 phase ${Ta}_{3} Sb$ thin films: Direct synthesis, charge transport, and spin-orbit torque

J. S. Jiang, Qianheng Du, Yi Li, Ulrich Welp, Ramakanta Chapai, Hanu Arava, Yuzi Liu, Yue Li, John Pearson, Ralu Divan, Anand Bhattacharya, and Hyowon Park

Phys. Rev. Materials 9, 084203 (2025) - Published 20 August, 2025

Magnetic, ferroelectric, and multiferroic materials

EDITORS' SUGGESTION

Magnetic order and physical properties of the kagome metal ${UNb}_{6} {Sn}_{6}$

Z. W. Riedel, W. Simeth, C. S. Kengle, S. M. Thomas, J. D. Thompson, A. O. Scheie, F. Ronning, C. Lane, Jian-Xin Zhu, P. F. S. Rosa, and E. D. Bauer

Phys. Rev. Materials 9, 084401 (2025) - Published 5 August, 2025

Magnetic texture control in ion-implanted metamaterials

Christina Vantaraki, Kristina Ignatova, Dmitrii Moldarev, Matías P. Grassi, Michael Foerster, Daniel Primetzhofer, Unnar B. Arnalds, and Vassilios Kapaklis

Phys. Rev. Materials 9, 084402 (2025) - Published 5 August, 2025

Spin Hall magnetoresistance at the altermagnetic insulator/Pt interface

Miina Leiviskä et al.

Phys. Rev. Materials 9, 084403 (2025) - Published 7 August, 2025

Spin Hall magnetoresistance (SMR) describes how the resistivity of a heavy metal is modulated by the proximity of a magnetic material. In this work, the authors demonstrate SMR at the interface between platinum and an insulating ferroelectric altermagnetic candidate, Ba $_{2}$ CoGe $_{2}$ O $_{7}$ – an emerging class of collinear compensated magnets with unique combined spin and crystal symmetries. They show that this heterostructure exhibits a relatively large SMR signal regardless of the unoptimized interface between bulk BCGO and Pt. Furthermore, the SMR is anisotropic with the crystal orientation of the current. Possible contributions, including the role of altermagnetism or ferroelectricity, are discussed. The results show a possible route towards tunable and electrically controllable SMR responses in spintronic devices.

Impact of dynamic Jahn-Teller effect on magnetic excitations, lattice vibration, and thermal conductivity in $U_{x} T h_{1 - x} O_{2}$ system

Saqeeb Adnan, Zilong Hua, Puspa Upreti, Hao Ma, Erika Nosal, Shuxiang Zhou, Sabin Regmi, Timothy A. Prusnick, Karl Rickert, Krzysztof Gofryk, J. Matthew Mann, David H. Hurley, Michael E. Manley, and Marat Khafizov

Phys. Rev. Materials 9, 084404 (2025) - Published 8 August, 2025

Effects of isovalent substitution on the structure and properties of ${Fe}_{0.25} Ti {(S,Se)}_{2}$ : Ising-to-Heisenberg crossover

N. V. Selezneva, E. M. Sherokalova, N. M. Nosova, A. A. Sherstobitov, A. S. Volegov, and N. V. Baranov

Phys. Rev. Materials 9, 084405 (2025) - Published 8 August, 2025

Manipulating Cu vacancy in Yb triangular lattice Materials: Investigating the quantum disordered compound ${CuYbSe}_{2}$ and spin glass ${Cu}_{2.73} {YbP}_{2}$

Jie Xing, Duminda S. Liurukara, Erxi Feng, and Huibo Cao

Phys. Rev. Materials 9, 084406 (2025) - Published 12 August, 2025

Physical origin of depolarization effects in ${HfO}_{2}$ films

Shuning Lv, Qi Hu, Yufeng Xue, Chuang Xue, Zihe Wang, Gilberto Teobaldi, Tengfei Cao, and Li-Min Liu

Phys. Rev. Materials 9, 084407 (2025) - Published 14 August, 2025

Large spin Hall effect in high-entropy alloy/CoFeB bilayers

Takahide Kubota, Kazuya Z. Suzuki, Yoshiyuki Hirayama, Shigeki Takahashi, and Koki Takanashi

Phys. Rev. Materials 9, 084408 (2025) - Published 20 August, 2025

Impact of interface paramagnetism and local defects on low-temperature magnetic properties of YIG thin films on GGG

Ji-Yeop Kim, Dong-Geon Lee, Doo-Seung Um, Jason W. A. Robinson, and Mi-Jin Jin

Phys. Rev. Materials 9, 084409 (2025) - Published 21 August, 2025

Magnetic domains in ultrathin, bulk-like and proximity-coupled europium oxide

Seema, Moumita Kundu, Paul Rosenberger, Henrik Jentgens, Ulrich Nowak, and Martina Müller

Phys. Rev. Materials 9, 084410 (2025) - Published 22 August, 2025

Interpretable machine learning-guided design of Fe-based soft magnetic alloys

Aditi Nachnani, Kai K. Li-Caldwell, Saptarshi Biswas, Prince Sharma, Gaoyuan Ouyang, and Prashant Singh

Phys. Rev. Materials 9, 084411 (2025) - Published 22 August, 2025

Mechanically and electrically tunable Rashba-Edelstein effect in ferroelectric semiconductors, $CsGe X_{3}$ $(X = I, Br, Cl)$

Abduljelili Popoola, Ravi Kashikar, Ali Azmy, Ioannis Spanopoulos, Homayoun Jafari, Jagoda Sławińska, Sarath Witanachchi, Sergey Lisenkov, and Inna Ponomareva

Phys. Rev. Materials 9, 084412 (2025) - Published 25 August, 2025

Domain wall pinning and domain wall resistivity in notched ${La}_{0.7} {Sr}_{0.3} {MnO}_{3}$ nanostructures

Yao Junxiang, Maurits E. K. Geenen, Harm A. Bakker, Leon Abelmann, and Jan Aarts

Phys. Rev. Materials 9, 084414 (2025) - Published 26 August, 2025

Magnetic field-induced tetragonal domain alignment and structural distortion in the spin-orbit-coupled insulator ${Ba}_{2} {MgReO}_{6}$

Toshihiko Muroi, Daigorou Hirai, Hajime Sagayama, Taka-hisa Arima, and Zenji Hiroi

Phys. Rev. Materials 9, 084415 (2025) - Published 26 August, 2025

Semiconducting materials

Space-induced floating electronic states in non-stoichiometric amorphous silicon nitride for memory devices applications

Mauro Boero, Kenji Shiraishi, Tomoya Nagahashi, Fugo Nanataki, and Atsushi Oshiyama

Phys. Rev. Materials 9, 084601 (2025) - Published 1 August, 2025

Design of high-mobility $p$ -type GaN via the piezomobility tensor

Jie-Cheng Chen, Joshua Leveillee, Chris G. Van de Walle, and Feliciano Giustino

Phys. Rev. Materials 9, 084602 (2025) - Published 11 August, 2025

Optimizing thermoelectric performance of graphene antidot lattices via quantum transport and machine-learning molecular dynamics simulations

Yang Xiao, Yuqi Liu, Zihan Tan, Bohan Zhang, Ke Xu, Zheyong Fan, Shunda Chen, Shiyun Xiong, and Haikuan Dong

Phys. Rev. Materials 9, 084603 (2025) - Published 26 August, 2025

Persistent photoconductivty in $n$ -type ${Sb}_{2} {Se}_{3}$

F. Herklotz, E. V. Lavrov, T. D. C. Hobson, T. Shalvey, J. D. Major, and K. Durose

Phys. Rev. Materials 9, 084604 (2025) - Published 27 August, 2025

Superconducting materials

Anomalous channel-width effect in devices of $a − LaAl O_{3} / KTa O_{3}$ superconducting two-dimensional electron gases

Junkun Zha, Jia Liu, Fei Ye, Haiyang Fan, Mingrui Bao, Long Cheng, and Xiaofang Zhai

Phys. Rev. Materials 9, 084801 (2025) - Published 6 August, 2025

Enhanced superconductivity in PbTe-In hybrids

Zuhan Geng, Fangting Chen, Yichun Gao, Lining Yang, Yuhao Wang, Shuai Yang, Shan Zhang, Zonglin Li, Wenyu Song, Jiaye Xu, Zehao Yu, Ruidong Li, Zhaoyu Wang, Xiao Feng, Tiantian Wang, Yunyi Zang, Lin Li, Runan Shang, Qi-Kun Xue, Ke He, and Hao Zhang

Phys. Rev. Materials 9, 084802 (2025) - Published 25 August, 2025

Analysis of Josephson junction barrier variation: A combined electron microscopy, breakdown, and Monte Carlo approach

Oscar W. Kennedy, Kevin G. Crawford, Kowsar Shahbazi, and Connor D. Shelly

Phys. Rev. Materials 9, 084803 (2025) - Published 28 August, 2025

Other electronic materials

Mechanisms enabling reconfigurability and long-term retention in vanadium oxide electrochemical memory

Brian T. Zutter, Sangheon Oh, Timothy D. Brown, Jillian Anderson, Saul Perez Beltran, Sean Bishop, Patrick Finnegan, Anton Ievlev, Yiyang Li, Joshua Sugar, Hao-En Lai, Brayan A. Arenas Blanco, Andres Lopez-Meza, Suhas Kumar, Elliot J. Fuller, R. Stanley Williams, Perla B. Balbuena, and A. Alec Talin

Phys. Rev. Materials 9, 085001 (2025) - Published 6 August, 2025

Electrochemical random-access memory (ECRAM) works by electrochemical insertion of mobile ions into a functional material to change its redox state and its electronic conductivity. Here, the authors investigate ECRAM with thin film vanadium oxide channel and reservoir electrodes, arranged on single-crystal oxygen vacancy electrolyte substrates. Using various optical, electron, and elemental analysis methods, they uncover the phase transformation reactions that enable the vanadium oxide ECRAM to exhibit tunable synaptic, spiking neuronal and oscillatory characteristics. They also show that long-term retention in the vanadium oxide ECRAM is enabled by phase separation and interphase reactions.

Machine learning-driven analytical models for threshold displacement energy prediction in materials

Rosty B. Martinez Duque, Arman Duha, and Mario F. Borunda

Phys. Rev. Materials 9, 085002 (2025) - Published 29 August, 2025

Metamaterials, optical, photonic, and plasmonic materials

Influence of octahedral ligand field distortions and temperature on the electrochromic response of tungsten oxides

Matthew Chagnot, Noah P. Holzapfel, Loukas Kollias, Yue Yu, Giannis Mpourmpakis, and Veronica Augustyn

Phys. Rev. Materials 9, 085201 (2025) - Published 8 August, 2025

The divergent optical response of WO $_{3}$ $\cdot$ 2H $_{2}$ O compared to anhydrous WO $_{3}$ represents a critical gap in understanding electrochromic materials. Through combined electronic structure modeling and experimental analysis, the authors demonstrate that structural water molecules fundamentally alter the electronic structure by introducing asymmetries in the tungsten coordination environment. The investigation reveals how these coordination asymmetries, more pronounced in the dihydrate material, create distinct absorption conditions for visible and near-infrared wavelengths that enable independent spectral control. The authors also report on the low-temperature electrochromic response of these materials. By establishing direct correlations between minute structural distortions and macroscopic electrochromic behavior, this work provides mechanistic insight into dual-band electrochromism. These findings advance the fundamental understanding of structure-property relationships in electrochromic oxides and will inform the future of electrochromic materials design.

Materials for energy harvesting, storage, and generation

Comparable thermal transport between $L i_{15} S i_{4}$ and LiSi

Xing Xiang and Yanguang Zhou

Phys. Rev. Materials 9, 085401 (2025) - Published 5 August, 2025

Soft, molecular, and amorphous materials

Thermal and mechanical influences on shear band formation and suppression in shocked 1,3,5-trinitroperhydro-1,3,5-triazine (RDX)

Brenden W. Hamilton and Timothy C. Germann

Phys. Rev. Materials 9, 085601 (2025) - Published 6 August, 2025

Molecular dynamics simulation of shock compression in polyisobutylene: Effect of chain orientation

Samantha P. Daymon, Brian G. Olson, Karina J. Reynolds, Moustafa M. Zagho, Michael Rothberg, William A. Pisani, Andrew L. Bowman, Travis L. Thornell, Manoj K. Shukla, and Sergei Nazarenko

Phys. Rev. Materials 9, 085602 (2025) - Published 12 August, 2025

Composition effect in the thermomechanical behavior of glasses, and its modelization

R. Alvarez-Donado, M. Sepulveda-Macias, and A. Tanguy

Phys. Rev. Materials 9, 085603 (2025) - Published 12 August, 2025

Materials for catalysis and electrochemistry

Interplay of surface transfer doping and Burstein Moss shift in $V_{2} O_{5} / V_{2} O_{5 - x}$ : Implications for band gap, doping, and catalysis

Sangyeon Lee, Qi Wang, and Vidhya Chakrapani

Phys. Rev. Materials 9, 085801 (2025) - Published 12 August, 2025

Nanomaterials

Thickness-dependent magnetism variation for ferrimagnetic rare-earth/transition metal ${Fe}_{1 - x} {Gd}_{x}$ films

Jenae E. Shoup, Julie A. Borchers, Timothy R. Charlton, Daniel B. Gopman, Alessandro R. Mazza, and Darío A. Arena

Phys. Rev. Materials 9, 086001 (2025) - Published 14 August, 2025

Tunable interlayer excitons in bilayer graphene nanoribbons

Alexandre R. Rocha, Rodrigo G. Amorim, Wanderlã L. Scopel, and Cesar E. P. Villegas

Phys. Rev. Materials 9, 086002 (2025) - Published 22 August, 2025

Materials for Quantum Technologies

Real space simulation for state-resolved high-resolution atomic force microscopy of defects in monolayer h-BN

Zhao Tang, Dingxin Fan, and James R. Chelikowsky

Phys. Rev. Materials 9, 086201 (2025) - Published 6 August, 2025

Mott insulating state of $Ir O_{6}$ honeycomb monolayer structured in ilmenite-type oxide superlattice

Masamichi Negishi, Kohei Fujiwara, Seong-Hoon Jang, Yi-Feng Zhao, Shun Sasano, Ryo Ishikawa, Naoya Shibata, Daisuke Shiga, Hiroshi Kumigashira, Yuto Nakamura, Hideo Kishida, Yukitoshi Motome, and Atsushi Tsukazaki

Phys. Rev. Materials 9, 086202 (2025) - Published 12 August, 2025

EDITORS' SUGGESTION

Isolated spin ladders in ${L n}_{2} {Ti}_{9} {Sb}_{11}$ $(L n : La - Nd)$ metals

Brenden R. Ortiz, Heda Zhang, Karolina Górnicka, Matthew S. Cook, Suchismita Sarker, Satoshi Okamoto, and Jiaqiang Yan

Phys. Rev. Materials 9, 086203 (2025) - Published 18 August, 2025