Volume 10, Issue 8

August 2026

Browse Issues:

HIGHLIGHTED ARTICLES

EDITORS' SUGGESTION

Efficient creation of shallow ${NV}^{-}$ ensembles by high-angle ion implantation

Kento Sasaki, Hideyuki Watanabe, Tokuyuki Teraji, Takashi Taniguchi, Kenji Watanabe, and Kensuke Kobayashi

Phys. Rev. Materials 10, 086202 (2026) - Published 11 August, 2026

Nitrogen-vacancy centers in diamond are widely used as quantum sensors, but creating shallow ensembles with high yield and reasonable spin coherence remains challenging. We show that high-angle nitrogen ion implantation efficiently forms shallow NV ensembles. Implanting ions at angles above 60° gives NV yields approaching 10% with effective depths below 10 nm. The oblique geometry enhances near-surface vacancy generation while keeping nitrogen close to the surface, improving the conditions for NV formation. The resulting ensembles retain stable charge states and useful spin coherence, offering a practical platform for nanoscale NMR and NQR sensing.

REVIEW ARTICLES

Electronic transport properties of single-crystal pyrite ${FeS}_{2}$

Chris Leighton and Yeon Lee

Phys. Rev. Materials 10, 080301 (2026) - Published 26 August, 2026

Pyrite iron disulfide, in addition to being an important mineral, is also an earth-abundant, low-cost, non-toxic semiconductor with substantial unrealized application potential, particularly in photovoltaics. Subsequent to the first studies incorporating pyrite in solar cells, which yielded only disappointing power conversion efficiencies, a second wave of interest over the last 15 years or so focused on using single-crystal pyrite to better understand fundamental electronic properties and the origins of photovoltaic underperformance. This Research Update comprehensively summarizes this wave of effort with pyrite single crystals, focusing on electronic (particularly transport) properties, the most significant recent advances in knowledge and understanding, and potential implications for improved future devices.

ARTICLES

Crystal growth, crystallization, and kinetics

Elucidating anisotropic seed-mediated nanorod growth in solution

Junjie Hao, Eugenie Pariente, Marie-Helene Delville, and Jean-Pierre Delville

Phys. Rev. Materials 10, 083401 (2026) - Published 21 August, 2026

Quantitative nondiagonal phase field modeling of pearlite growth involving multi-diffusion paths

Kai Wang, Guillaume Boussinot, Efim A. Brener, and Robert Spatschek

Phys. Rev. Materials 10, 083402 (2026) - Published 24 August, 2026

Efficient and accurate interatomic potential for atomistic study of diffusion and precipitation in Cu-Ag-Co alloys

Sergei Starikov, Petr Grigorev, and Daria Smirnova

Phys. Rev. Materials 10, 083403 (2026) - Published 26 August, 2026

Resolving the atomic structure of $γ$ -alumina: Spinel framework with octahedral-only aluminum

Shadie Zuo, Jianmin Chen, Zerong Wen, Ya Cai, Wenzhuo Gong, Canying Cai, Xiaochun Liu, and Guangwen Zhou

Phys. Rev. Materials 10, 083404 (2026) - Published 31 August, 2026

Atomistic modeling of molecular beam epitaxy growth of ${SrTiO}_{3}$ and ${Sr}_{2} {TiO}_{4}$ thin films

Guangfu Luo and Dane Morgan

Phys. Rev. Materials 10, 083405 (2026) - Published 28 August, 2026

Structural and mechanical properties

Direct atomistic simulation of dislocation climb in fcc Ni

Daria Smirnova, Sergei Starikov, and Erik Bitzek

Phys. Rev. Materials 10, 083601 (2026) - Published 4 August, 2026

Nanometer-spaced inversion domain boundaries as the weakening origin in wurtzite boron nitride

Shihao Zhang, Hanqing Wei, and D. Legut

Phys. Rev. Materials 10, 083602 (2026) - Published 7 August, 2026

E-coherent crystalline interfaces: Coherency enhanced by discohesion arrays

Ryan B. Sills, Alejandro Hinojos, Trevor J. Murray, Shane H. Cooley, David B. Robinson, Xiaowang W. Zhou, and Douglas L. Medlin

Phys. Rev. Materials 10, 083603 (2026) - Published 25 August, 2026

Development of new methods for materials

Guided synthesis of EMT zeolites by machine learning

Emmanuel A. Olanrewaju, Santosh Adhikari, Zhiyin Niu, Michael Nikolaou, Jeremy C. Palmer, Jeffrey D. Rimer, and Mingjian Wen

Phys. Rev. Materials 10, 083801 (2026) - Published 4 August, 2026

Surface photovoltage and open-circuit voltage spectroscopies of oxide heterostructures by atomic force microscopy under variable illumination

X. Henning, L. Schlur, D. Stoeffler, M. Vomir, S. Colis, A. Dinia, and M. V. Rastei

Phys. Rev. Materials 10, 083802 (2026) - Published 11 August, 2026

Two-dimensional materials

Bond-order anisotropy induced nematicity in the charge density wave phase of ${RbV}_{3} {Sb}_{5}$

Shichang Yao, Chongze Wang, Shuyuan Liu, Bing Wang, Liangliang Liu, Yu Jia, and Jun-Hyung Cho

Phys. Rev. Materials 10, 084001 (2026) - Published 11 August, 2026

Nematicity in kagome metals $A$ V $_{3}$ Sb $_{5}$ ( $A$ = K, Rb, Cs) has been widely regarded as an electronically driven phenomenon. Here, the authors uncover a structural origin of nematic behavior in the CDW phase of RbV $_{3}$ Sb $_{5}$ through firstprinciples calculations. They show that an interlayer $π$ phase shift induces anisotropic V–V bond reconstruction, forming a bond-order wave that breaks C $_{6}$ rotational symmetry and gives rise to intrinsic C $_{2}$ anisotropy. This bond-order mechanism manifests in distinctive signatures across the electronic structure, Fermi surface, phonon spectrum, and transport properties, establishing a unified microscopic framework for lattice-driven nematicity in kagome quantum materials.

Influence of atomic vacancies on the electronic and mechanical properties of two-dimensional ${AsBiSe}_{3}$ monolayers

Naoures Kedidi, Tarek Ayadi, Mourad Debbichi, and Rémi Arras

Phys. Rev. Materials 10, 084002 (2026) - Published 11 August, 2026

Continuous tuning of gas adsorption in two-dimensional transition metal disulfides enabled by vacancy engineering and high-entropy design

Minglei Jia, Wenjiang Gao, Shujuan Jiang, and Huabing Yin

Phys. Rev. Materials 10, 084003 (2026) - Published 11 August, 2026

Effect of calcium deposition on the surfaces of ${WSe}_{2}$ and ${WS}_{2}$

N. Ghasemi, L. Karbivska, T. Klaproth, M. Knupfer, B. Büchner, and A. Koitzsch

Phys. Rev. Materials 10, 084004 (2026) - Published 24 August, 2026

Magnetic, ferroelectric, and multiferroic materials

Self-organized vacancy order in $\Pr_{9} {Ge}_{16}$

Jayashani S. T. Wickramasinghe, Melissa G. Anderson, Kelci Graville, Gregory T. McCandless, Zachary J. Morgan, Brianna R. Billingsley, Tai Kong, Hyunsoo Kim, Aleksandr V. Chernatynskiy, Simon G. Mitchell, Liang Wu, Julia Y. Chan, Feng Ye, and Halyna Hodovanets

Phys. Rev. Materials 10, 084401 (2026) - Published 5 August, 2026

Relaxor study in high-entropy ferroelectrics and Vogel-Fulcher analysis of composition-dependent symmetry

C. Herbert-Galarza, D. Sánchez, J. Mata, E. Murillo, J. Gervacio, and A. Durán

Phys. Rev. Materials 10, 084402 (2026) - Published 6 August, 2026

Magnetic anisotropy due to localized structural defects in strained yttrium iron garnet thin films

Xingzhi Wang, Jinho Lim, Yi Li, Hsu-Chih Ni, Jonathan Schimmels, Zhixin Zhang, Jiangchao Qian, Robert Busch, Youfu Qian, Phuoc Cao Van, Jong-Ryul Jeong, Axel Hoffmann, and Jian-Min Zuo

Phys. Rev. Materials 10, 084403 (2026) - Published 11 August, 2026

Pinning of antiferromagnetic domain walls and domain structure in ultrathin ${La}_{0.45} {Sr}_{0.55} {MnO}_{3}$ films

G. Panchal, F. Stramaglia, M. Krummenacher, A. Kleibert, C. W. Schneider, D. Backes, F. Kronast, and C. A. F. Vaz

Phys. Rev. Materials 10, 084404 (2026) - Published 14 August, 2026

Achieving uniaxial magnetic anisotropy in ${Ce}_{2} {Fe}_{17} N_{3}$ through Co- and Sm-substitution

Nabaraj Pokhrel, Akila Raja, Brian C. Sales, German D. Samolyuk, Deborah Schlagel, Olena Palasyuk, Andriy Palasyuk, and David S. Parker

Phys. Rev. Materials 10, 084405 (2026) - Published 21 August, 2026

Geometric frustration and strain-engineered magnetic phase transitions in the pentagonal ${FeS}_{2}$ monolayer

Yuan Feng, Wei Fu, Sha-Sha Ke, and Hai-Feng Lü

Phys. Rev. Materials 10, 084406 (2026) - Published 24 August, 2026

Antiferromagnetic order and crystalline electric field in noncentrosymmetric hexagonal $R E {Ru}_{6} {As}_{4}$ $(R E = Sm and Yb)$

Yusuke Hirose, Hiroki Tsukui, Yuta Kato, Rina Shono, Fuminori Honda, Dai Aoki, and Rikio Settai

Phys. Rev. Materials 10, 084407 (2026) - Published 24 August, 2026

Pseudo Jahn-Teller effect driven displacive ferroelectric transition in GeTe

Changrui Wang, Kaiqi Li, Jian Zhou, and Zhimei Sun

Phys. Rev. Materials 10, 084408 (2026) - Published 25 August, 2026

In this study, the authors investigate the real-time atomic dynamics and local structural fluctuations in GeTe by coupling density functional theory with large-scale molecular dynamics simulations driven by neuroevolution potentials. Their findings demonstrate a displacive ferroelectric phase transition near the tricritical point. Crucially, the computed longitudinal current correlation function lacks a quasielastic peak, effectively ruling out thermally activated discrete jumps. Furthermore, time-resolved orbital analyses reveal a femtosecond ‘seesaw’ charge transfer driven by the pseudo-Jahn-Teller effect. These results support a ‘macro-ordered yet micro-disordered’ displacive paradigm.

Anatomy of long-range Dzyaloshinskii-Moriya interaction

E. Demiroglu, B. E. Kivircik, C. O. Avci, and C. Deger

Phys. Rev. Materials 10, 084409 (2026) - Published 28 August, 2026

Role of defects in the paramagnetism of Fe-doped ${Cs}_{2} {AgBiBr}_{6}$ double perovskite

Volodymyr Vasylkovskyi, Olga Trukhina, Patrick Dörflinger, Mykola Slipchenko, Wolf Gero Schmidt, Timur Biktagirov, Andreas Sperlich, Anastasiia Kultaeva, Yakov Kopelevich, and Vladimir Dyakonov

Phys. Rev. Materials 10, 084410 (2026) - Published 28 August, 2026

Magnetic properties of a complex with pentagonal bipyramidal Co(II) units forming a triangular spin necklace

Hironori Yamaguchi, Satoshi Morota, Shinnosuke Murakami, Nicolas Suaud, Koji Araki, Kazutoshi Shimamura, Yasuo Yoshida, Takanori Kida, and Masayuki Hagiwara

Phys. Rev. Materials 10, 084411 (2026) - Published 31 August, 2026

Semiconducting materials

Interplay between anharmonic lattice dynamics and bipolar-transport-driven anomalous transport in Zintl phase $K X Sb$ $(X = Ge, Sn, Pb)$

Wenzhe Xue, Yinchang Zhao, Xichang Wang, Jun Ni, and Zhenhong Dai

Phys. Rev. Materials 10, 084601 (2026) - Published 24 August, 2026

Thermodynamic and kinetic stability of Cl and F donors in ZnO

Supparat Charoenphon, Audomsak Sripothongnack, Sukit Limpijumnong, and Pakpoom Reunchan

Phys. Rev. Materials 10, 084602 (2026) - Published 27 August, 2026

Revisiting the thermal conductivity of $β -G a_{2} O_{3}$ : High-precision benchmarking and the role of interface in time-domain thermoreflectance

Mengchuan Guo, Yiyuan Liu, Wenxiang Mu, and Bo Sun

Phys. Rev. Materials 10, 084603 (2026) - Published 28 August, 2026

Superconducting materials

Hierarchical inference separates superconducting feasibility from critical-temperature optimization

G. P. Hettiarachchi, N. Hettiarachchi, P. A. H. Nawoda, and M. Geshi

Phys. Rev. Materials 10, 084801 (2026) - Published 25 August, 2026

Pressure-enhanced superconductivity and pressure-induced uniaxial negative thermal expansion in ${CuAl}_{2}$ -type ${NiZr}_{2}$

Ryunosuke Shimada, Cuiying Pei, Yuto Watanabe, Kota Muroi, Hidetomo Usui, Aichi Yamashita, Yanpeng Qi, and Yoshikazu Mizuguchi

Phys. Rev. Materials 10, 084802 (2026) - Published 28 August, 2026

Metamaterials, optical, photonic, and plasmonic materials

Light-driven biomimetic prawn-like soft robot for precise underwater locomotion and cargo delivery

Shuolei Wang, Zhongyi Qiu, Kun Li, Zhixing Ge, Shuxiang Cai, and Wenguang Yang

Phys. Rev. Materials 10, 085201 (2026) - Published 7 August, 2026

Materials for energy harvesting, storage, and generation

Mixed-anion-induced tetrahedral vacancy networks for fast $N a^{+}$ transport in electrolyte ${Na}_{3} {GdCl}_{4} {Br}_{2}$

Syed Jawad Hussain, Qiang Sun, Ram B. Gupta, and Puru Jena

Phys. Rev. Materials 10, 085401 (2026) - Published 25 August, 2026

Elastic properties of amorphous ${LiTaCl}_{6}$ solid-state electrolyte

Xiaolin Liu and De-en Jiang

Phys. Rev. Materials 10, 085402 (2026) - Published 26 August, 2026

Amorphous halide solid‑state electrolytes have recently emerged as promising candidates for safe, high-energy‑density all‑solid‑state lithium batteries because of their high ionic conductivity and absence of grain boundaries. However, little is known about their mechanical properties, which are critical for suppressing lithium dendrite growth and ensuring manufacturability. Here we simulate for the first time the elastic behavior of the amorphous superionic conductor LiTaCl₆ (a prototypical amorphous halide) and show that molecular dynamics with machine‑learning force fields in the isothermal–isobaric ensemble (NPT MD) using a 2,000‑atom supercell yield a Young’s modulus in quantitative agreement with the experimental value.

Mechanistic study of mixed lithium halides solid-state electrolytes

Davide Tisi, Sergey Pozdnyakov, and Michele Ceriotti

Phys. Rev. Materials 10, 085403 (2026) - Published 26 August, 2026

Halide solid electrolytes such as Li₃YCl₆ and Li₃YBr₆ are promising candidates for safer, denser all-solid-state batteries, but their vast alloying space is hard to explore experimentally. Using the universal machine-learning potential PET-MAD, validated against a fine-tuned model, we map how halogen and metal substitution shape structure, phase stability and Li⁺ conductivity in Li₃MX₆ compounds. Halide mixing turns out to act through two competing levers: lattice contraction hinders Li motion, while shorter metal–halide bonds free up diffusion pathways, largely canceling out. Metal-site alloying, in contrast, tunes phase stability and cost with little penalty on conductivity: a practical design principle for optimizing these materials.

Soft, molecular, and amorphous materials

Density functional and neural-network potential simulations of Ag migration in disordered ${GeS}_{2}$ electrolytes

Jaakko Akola, Sondre Dahl, Adam Götz, and R. O. Jones

Phys. Rev. Materials 10, 085601 (2026) - Published 11 August, 2026

Internal friction measurements of ion beam sputtered amorphous silica

Thomas H. Metcalf, Xiao Liu, Matthew Abernathy, Raymond Robie, Massimo Granata, Lorenzo Mereni, Christophe Michel, Julien Teillon, and Gianpietro Gagnoli

Phys. Rev. Materials 10, 085602 (2026) - Published 24 August, 2026

Ultrasound-induced shift of the shear thickening transition in dense adhesive suspensions

Aoxuan Wang, Fabrice Toussaint, and Thomas Gibaud

Phys. Rev. Materials 10, 085603 (2026) - Published 27 August, 2026

Nanomaterials

Prediction of the lightest three-dimensional diamond-like fullerene phase with orbital-coupling-tunable pseudo-Dirac states and flat band states

Yandi Zhu, Xiaoyan Ren, Lili Zhang, Panshuo Wang, Hao He, Lin Dong, Xigui Yang, Chongxin Shan, Xingju Zhao, and Shunfang Li

Phys. Rev. Materials 10, 086001 (2026) - Published 24 August, 2026

Materials for Quantum Technologies

First-principles identification of optically efficient erbium centers in GaAs

Khang Hoang

Phys. Rev. Materials 10, 086201 (2026) - Published 3 August, 2026

EDITORS' SUGGESTION

Efficient creation of shallow ${NV}^{-}$ ensembles by high-angle ion implantation

Kento Sasaki, Hideyuki Watanabe, Tokuyuki Teraji, Takashi Taniguchi, Kenji Watanabe, and Kensuke Kobayashi

Phys. Rev. Materials 10, 086202 (2026) - Published 11 August, 2026

Exploring magnetic and topological complexity in ${MgMn}_{6} {Sn}_{6}$ : From frustrated ground states to nontrivial Hall conductivity

Jyotirmoy Sau, Hrishit Banerjee, Sourabh Saha, Nitesh Kumar, and Manoranjan Kumar

Phys. Rev. Materials 10, 086203 (2026) - Published 21 August, 2026