Volume 9, Issue 2

February 2025

Browse Issues:

HIGHLIGHTED ARTICLES

EDITORS' SUGGESTION

Exploring the energy landscape of aluminas through machine learning interatomic potential

Lei Zhang, Wenhao Luo, Renxi Liu, Mohan Chen, Zhongbo Yan, and Kun Cao

Phys. Rev. Materials 9, 023801 (2025) - Published 7 February, 2025

Despite the widespread applications of alumina due to its rich polymorphism, the structures of many transitional aluminas remain unresolved. This work employs the neuroevolution potential (NEP) approach to accurately describe polymorphic aluminas. Its accuracy and generality are validated through molecular dynamics simulations under diverse thermodynamic and structural conditions. A structural search workflow has also been developed based on NEP, which, in conjunction with spectroscopic data and structural stability considerations, supports the energetic preference of the Smrčok model over the Luo model for $γ$ -Al $_{2}$ O $_{3}$ . This methodological framework provides a systematic approach for exploring polymorphic materials with intrinsic defects, such as Ga $_{2}$ O $_{3}$ .

EDITORS' SUGGESTION

Resolving local structural motifs across the phase evolution of zinc titanates with computational x-ray absorption spectroscopy

Xuance Jiang, Ruoshui Li, Dario J Stacchiola, Eli Stavitski, Xiaohui Qu, Mark S. Hybertsen, Mingzhao Liu, and Deyu Lu

Phys. Rev. Materials 9, 023802 (2025) - Published 21 February, 2025

Resolving the local structure motifs that characterize phase evolution is a key challenge in structure characterization of complex materials. The authors combined first-principles simulations with x-ray absorption near-edge structure (XANES) analysis to investigate phase evolution across a combinatorial zinc titanate thin film across a broad Ti:Zn composition range. They developed a cluster blind-signal-separation method to construct the XANES spectral basis from representative structural motifs, enabling the interpretation of the non-monotonic trend in optical gap and its underlying local structure changes. The workflow of the multimodal dataset analysis developed in this work can be generalized to construct the structure-property relationship across diverse material systems.

EDITORS' SUGGESTION

Controlling structural phases of Sn through lattice engineering

Chandima Kasun Edirisinghe, Anjali Rathore, Taegeon Lee, Daekwon Lee, An-Hsi Chen, Garrett Baucom, Eitan Hershkovitz, Anuradha Wijesinghe, Pradip Adhikari, Sinchul Yeom, Hong Seok Lee, Hyung-Kook Choi, Hyunsoo Kim, Mina Yoon, Honggyu Kim, Matthew Brahlek, Heesuk Rho, and Joon Sue Lee

Phys. Rev. Materials 9, 024202 (2025) - Published 10 February, 2025

Tin (Sn) stands out as a key quantum material due to its dual phases: $α$ -Sn, with topological properties, and $β$ -Sn, a superconductor. By precise tuning of the buffer layer lattice constant from 6.10 Å to 6.48 Å using molecular beam epitaxy, the authors achieve precise controlled growth of phase-pure Sn films. The experimental results, validated by theory, demonstrate unprecedented phase control over $α$ -Sn and $β$ -Sn. This work establishes a versatile platform for exploring topological phenomena and developing next-generation Sn-based quantum devices, unlocking possibilities in quantum materials and semiconductor technologies.

EDITORS' SUGGESTION

Interfacial photovoltaic effects in ferroelectric ${Bi}_{2} {FeCrO}_{6}$ thin films

X. Henning, L. Schlur, L. Wendling, T. Fix, S. Colis, A. Dinia, M. Alexe, and M. V. Rastei

Phys. Rev. Materials 9, 024403 (2025) - Published 11 February, 2025

Ferroelectric Bi $_{2}$ FeCrO $_{6}$ thin films on Nb-doped SrTiO $_{3}$ substrates exhibit a pronounced photovoltaic effect provided by the space charge region of the interface, which can be modulated by the ferroelectric polarization direction. An upward polarization direction lowers the potential barrier of the interface, increasing the photovoltaic current, while a downward polarization increases the potential barrier, declining the photovoltaic current. Furthermore, in the absence of a significant space charge region, as is the case of Bi $_{2}$ FeCrO $_{6}$ thin films on La $_{2 / 3}$ Sr $_{1 / 3}$ MnO $_{3}$ substrates, the bulk photovoltaic effect, originating from the pristine symmetry breaking, dominates. This shows that the particular interfacial boundary conditions can select the type of the photovoltaic effect.

EDITORS' SUGGESTION

Physical properties of intergrowth compound ${Eu}_{2} {CuZn}_{2} P_{3}$

Andrew F. May, Chihiro Tabata, Satoshi Okamoto, Brenden R. Ortiz, Andrew D. Christianson, Jiaqiang Yan, Koji Kaneko, and Michael A. McGuire

Phys. Rev. Materials 9, 024406 (2025) - Published 14 February, 2025

This study examines the coupling of magnetism and electrical transport in a quaternary material that is a natural heterostructure of ternary Zintl phases EuCuP and EuZn $_{2}$ P $_{2}$ . Neutron diffraction reveals a collinear antiferromagnetic structure composed of ferromagnetic EuCuP and antiferromagnetic EuZn $_{2}$ P $_{2}$ motifs. Coupled to the onset of magnetic order is an unconventional Hall effect, which is observed as a broad maximum below the critical field. Theoretical calculations suggest an increase in the density of states upon magnetic polarization, indicating that the magnetic structure may modify the Fermi surface. The extent to which this behavior impacts the Hall effect in this and related Zintl phases needs further exploration.

EDITORS' SUGGESTION

Microstructural and rheological training and memory of nanocolloidal soft glasses under cyclic shear

Yihao Chen, Simon A. Rogers, Suresh Narayanan, James L. Harden, and Robert L. Leheny

Phys. Rev. Materials 9, 025601 (2025) - Published 28 February, 2025

The ability to alter the properties of amorphous solids through mechanical deformation is an important engineering strategy and provides an insightful perspective into the nature of their out-of-equilibrium states. This study utilizes simultaneous rheology and coherent x-ray scattering to gain understanding of how repeated cyclic shear modifies a thermal, bulk (3D) nanocolloidal glass and further how a memory of this mechanical history becomes encoded such that it can be subsequently probed through mechanical and microstructural characterization. Connections are thereby established between rheological memory of soft glassy materials at microscopic and macroscopic scales.

LETTERS

Two-dimensional materials

LETTER

Phase diagram of growth modes in graphene growth on copper by vapor deposition

Tongtong Wang, Jian Zheng, Xin Wei, and Dajun Shu

Phys. Rev. Materials 9, L021001 (2025) - Published 10 February, 2025

LETTER

Strain-induced lateral heterostructures: Hole localization and the emergence of flat bands in rippled ${MoS}_{2}$ monolayers

Meshal Alawein, Joel W. Ager, Ali Javey, and D. C. Chrzan

Phys. Rev. Materials 9, L021002 (2025) - Published 25 February, 2025

Semiconducting materials

LETTER

Engineering interfacial charge transfer through modulation doping for 2D electronics

Raagya Arora, Ariel R. Barr, Daniel T. Larson, Michele Pizzochero, and Efthimios Kaxiras

Phys. Rev. Materials 9, L021601 (2025) - Published 18 February, 2025

Superconducting materials

LETTER

Pressure-induced topological changes in the Fermi surface of a two-dimensional molecular conductor

T. Kobayashi, K. Yoshimi, H. Ma, S. Sekine, H. Taniguchi, N. Matsunaga, A. Kawamoto, and Y. Uwatoko

Phys. Rev. Materials 9, L021801 (2025) - Published 7 February, 2025

LETTER

Freestanding single-crystal superconducting electron-doped cuprate membrane

S. Sandik, Bat-Chen Elshalem, A. Azulay, M. Waisbort, A. Kohn, B. Kalisky, and Y. Dagan

Phys. Rev. Materials 9, L021802 (2025) - Published 27 February, 2025

Soft, molecular, and amorphous materials

LETTER

Shear banding as a cause of nonmonotonic stress relaxation after flow cessation

Vanessa K. Ward and Suzanne M. Fielding

Phys. Rev. Materials 9, L022601 (2025) - Published 7 February, 2025

ARTICLES

Structural and mechanical properties

Temperature dependence of vacancy/self-interstitial recombination volumes in copper

John C. Mwungeli, Tung Yan Liu, and Michael J. Demkowicz

Phys. Rev. Materials 9, 023601 (2025) - Published 11 February, 2025

Influence of solutes on the core structures of $〈 a 〉$ -type screw dislocations in $α$ -Ti

Eric Rothchild, Siying Li, David Jany, and D. C. Chrzan

Phys. Rev. Materials 9, 023602 (2025) - Published 24 February, 2025

Development of new methods for materials

EDITORS' SUGGESTION

Exploring the energy landscape of aluminas through machine learning interatomic potential

Lei Zhang, Wenhao Luo, Renxi Liu, Mohan Chen, Zhongbo Yan, and Kun Cao

Phys. Rev. Materials 9, 023801 (2025) - Published 7 February, 2025

EDITORS' SUGGESTION

Resolving local structural motifs across the phase evolution of zinc titanates with computational x-ray absorption spectroscopy

Xuance Jiang, Ruoshui Li, Dario J Stacchiola, Eli Stavitski, Xiaohui Qu, Mark S. Hybertsen, Mingzhao Liu, and Deyu Lu

Phys. Rev. Materials 9, 023802 (2025) - Published 21 February, 2025

Flexible and efficient semiempirical DFTB parameters for electronic structure prediction of 3D, 2D iodide perovskites and heterostructures

Junke Jiang, Tammo van der Heide, Simon Thébaud, Carlos Raúl Lien-Medrano, Arnaud Fihey, Laurent Pedesseau, Claudio Quarti, Marios Zacharias, George Volonakis, Mikael Kepenekian, Bálint Aradi, Michael A. Sentef, Jacky Even, and Claudine Katan

Phys. Rev. Materials 9, 023803 (2025) - Published 21 February, 2025

Two-dimensional materials

Laser patterning of the room temperature van der Waals ferromagnet $1 T − {CrTe}_{2}$

Tristan Riccardi, Suman Sarkar, Anike Purbawati, Aloïs Arrighi, Marek Kostka, Abdellali Hadj-Azzem, Jan Vogel, Julien Renard, Laëtitia Marty, Amit Pawbake, Clément Faugeras, Kenji Watanabe, Takashi Taniguchi, Aurore Finco, Vincent Jacques, Lei Ren, Xavier Marie, Cedric Robert, Manuel Nuñez-Regueiro, Nicolas Rougemaille, Nedjma Bendiab, and Johann Coraux

Phys. Rev. Materials 9, 024001 (2025) - Published 12 February, 2025

Restriction of macroscopic structural superlubricity due to structure relaxation by the example of twisted graphene bilayer

Alexander S. Minkin, Irina V. Lebedeva, Andrey M. Popov, Sergey A. Vyrko, Nikolai A. Poklonski, and Yurii E. Lozovik

Phys. Rev. Materials 9, 024002 (2025) - Published 18 February, 2025

Ultrathin carbon biphenylene network as an anisotropic thermoelectric material with high temperature stability under mechanical strain

Gözde Özbal Sargin, Salih Demirci, Kai Gong, and V. Ongun Özçelik

Phys. Rev. Materials 9, 024003 (2025) - Published 19 February, 2025

Ab initio tight-binding models for mono- and bilayer hexagonal boron nitride ( $h$ -BN)

Srivani Javvaji, Fengping Li, and Jeil Jung

Phys. Rev. Materials 9, 024004 (2025) - Published 25 February, 2025

Unveiling hidden bipartite limit and flat band in semifunctionalized graphene by electric field

Lei Hao and C. S. Ting

Phys. Rev. Materials 9, 024005 (2025) - Published 27 February, 2025

Topological and Dirac materials

Enhancing anomalous Hall effect and spin chirality correlation in $C o_{3} S n_{2 − x} B i_{x} S_{2}$ through local Dzyaloshinskii-Moriya interaction engineering

Dilanath Adhikari, Yusuff Adeyemi Salawu, Gautam Gurung, Jin Hee Kim, Jong-Soo Rhyee, Nam-Suk Lee, Mi-Jin Jin, Ki-Seok Kim, and Heon-Jung Kim

Phys. Rev. Materials 9, 024201 (2025) - Published 4 February, 2025

EDITORS' SUGGESTION

Controlling structural phases of Sn through lattice engineering

Phys. Rev. Materials 9, 024202 (2025) - Published 10 February, 2025

Proximity-induced Ohmic contact in topological ${MnAlGe / TiO}_{2}$ heterostructure

Anusree C. V., Sonali S. Pradhan, and V. Kanchana

Phys. Rev. Materials 9, 024203 (2025) - Published 18 February, 2025

Magnetic, ferroelectric, and multiferroic materials

Heteroepitaxy route to substrate limited epitaxial ${Co}_{2} TiSn$ thin films by sputter beam epitaxy

Ridwan Nahar, Riley Nold, Naomi Derksen, Don Heiman, Michelle E. Jamer, Gaurab Rimal, Asghar Kayani, and Adam J. Hauser

Phys. Rev. Materials 9, 024401 (2025) - Published 10 February, 2025

${La}_{2} O_{3} {Mn}_{2} {Se}_{2}$ : A correlated insulating layered d-wave altermagnet

Chao-Chun Wei, Xiaoyin Li, Sabrina Hatt, Xudong Huai, Jue Liu, Birender Singh, Kyung-Mo Kim, Rafael M. Fernandes, Paul Cardon, Liuyan Zhao, Thao T. Tran, Benjamin A. Frandsen, Kenneth S. Burch, Feng Liu, and Huiwen Ji

Phys. Rev. Materials 9, 024402 (2025) - Published 11 February, 2025

EDITORS' SUGGESTION

Interfacial photovoltaic effects in ferroelectric ${Bi}_{2} {FeCrO}_{6}$ thin films

X. Henning, L. Schlur, L. Wendling, T. Fix, S. Colis, A. Dinia, M. Alexe, and M. V. Rastei

Phys. Rev. Materials 9, 024403 (2025) - Published 11 February, 2025

Impurity-induced moment freezing in ${NaFe}_{x} {Ru}_{1 - x} O_{2}$

Alon Hendler Avidor, Brenden R. Ortiz, Paul M. Sarte, Qiang Zhang, and Stephen D. Wilson

Phys. Rev. Materials 9, 024404 (2025) - Published 13 February, 2025

Composition-dependent ferroelectric behavior in $Z n_{1 - x} M g_{x} O$ thin films

R. Jackson Spurling, Devin Goodling, Ece Günay, Saeed S. I. Almishal, Elizabeth C. Dickey, and Jon-Paul Maria

Phys. Rev. Materials 9, 024405 (2025) - Published 13 February, 2025

EDITORS' SUGGESTION

Physical properties of intergrowth compound ${Eu}_{2} {CuZn}_{2} P_{3}$

Andrew F. May, Chihiro Tabata, Satoshi Okamoto, Brenden R. Ortiz, Andrew D. Christianson, Jiaqiang Yan, Koji Kaneko, and Michael A. McGuire

Phys. Rev. Materials 9, 024406 (2025) - Published 14 February, 2025

Suppression of intrinsic Hall effect through competing Berry curvature in ${Cr}_{1 + δ} {Te}_{2}$

Prasanta Chowdhury, Jyotirmay Sau, Mohamad Numan, Jhuma Sannigrahi, Matthias Gutmann, Saurav Giri, Manoranjan Kumar, and Subham Majumdar

Phys. Rev. Materials 9, 024407 (2025) - Published 19 February, 2025

Controlling electronic properties of hexagonal manganites through aliovalent doping and thermoatmospheric history

Didrik R. Småbråten, Frida H. Danmo, Nikolai H. Gaukås, Sathya P. Singh, Nikola Kanas, Dennis Meier, Kjell Wiik, Mari-Ann Einarsrud, and Sverre M. Selbach

Phys. Rev. Materials 9, 024408 (2025) - Published 21 February, 2025

Spin-lattice couplings in $3 d$ ferromagnets: Analysis from first principles

I. P. Miranda, M. Pankratova, M. Weißenhofer, A. B. Klautau, D. Thonig, M. Pereiro, E. Sjöqvist, A. Delin, M. I. Katsnelson, O. Eriksson, and A. Bergman

Phys. Rev. Materials 9, 024409 (2025) - Published 24 February, 2025

Magnetic x-ray spectroscopy of Gd-doped EuO thin films

E. L. Arnold, J. M. Riley, L. B. Duffy, A. I. Figueroa, R. Held, K. M. Shen, D. G. Schlom, P. D. C. King, M. Hoesch, G. van der Laan, and T. Hesjedal

Phys. Rev. Materials 9, 024410 (2025) - Published 24 February, 2025

Ultrathin freestanding membranes of $Zr O_{2}$ with metastable structures and strain-dependent electrical properties

Yufan Shen, Kousuke Ooe, Kazuki Shitara, Shunsuke Kobayashi, Takeshi Yoshimura, Tomoaki Yamada, Lingling Xie, Yuichi Shimakawa, and Daisuke Kan

Phys. Rev. Materials 9, 024411 (2025) - Published 28 February, 2025

Semiconducting materials

Electronic structure and energy landscape of $B_{Si} {Si}_{i}$ related defects

Aaron Flötotto, Wichard J. D. Beenken, Kevin Lauer, Stefan Krischok, and Erich Runge

Phys. Rev. Materials 9, 024601 (2025) - Published 3 February, 2025

Diffuse intensity from phonon noise in inelastic neutron scattering

C. N. Saunders, V. V. Ladygin, D. S. Kim, C. M. Bernal-Choban, S. H. Lohaus, G. E. Granroth, D. L. Abernathy, and B. Fultz

Phys. Rev. Materials 9, 024602 (2025) - Published 13 February, 2025

Electron-phonon coupling and mobility modeling in organic semiconductors: Method and application to two tetracene polymorphs

Patrizio Graziosi, Raffaele Guido Della Valle, Tommaso Salzillo, Simone D'Agostino, Martina Zangari, Elisabetta Cané, Matteo Masino, and Elisabetta Venuti

Phys. Rev. Materials 9, 024603 (2025) - Published 18 February, 2025

Superconducting materials

Local structure and phonon states mediated by intercalation-driven doping in superconducting $L i_{1.0} {(C_{5} H_{5} N)}_{y} F e_{2 - z} S e_{2}$

Alexandros Deltsidis, Myrsini Kaitatzi, Laura Simonelli, Chris Stock, David Voneshen, and Alexandros Lappas

Phys. Rev. Materials 9, 024801 (2025) - Published 3 February, 2025

Evolution of transport properties in $T l_{2} B a_{2} {CaCu}_{2} O_{8 + δ}$ films with ionic-liquid gating

Juan Xu, Mingyang Qin, Jihuang Chen, Jinsong Zhang, Qiuyan Shi, Xingyu Jiang, Fucong Chen, Zhanyi Zhao, Li Xu, Jie Yuan, Beiyi Zhu, Rui Xiong, Jing Shi, Yangmu Li, Lu Ji, Qihong Chen, and Kui Jin

Phys. Rev. Materials 9, 024802 (2025) - Published 14 February, 2025