Volume 9, Issue 1

January 2025

Browse Issues:

HIGHLIGHTED ARTICLES

EDITORS' SUGGESTION

Adaptive energy reference for machine-learning models of the electronic density of states

Wei Bin How, Sanggyu Chong, Federico Grasselli, Kevin K. Huguenin-Dumittan, and Michele Ceriotti

Phys. Rev. Materials 9, 013802 (2025) - Published 22 January, 2025

Machine learning methods for predicting electronic density of states often assume that the model predictions and targets share the same absolute energy reference. However, this overlooks a subtle point, that the absolute energy reference cannot be defined for infinite bulk systems due to the conditionally convergent nature of electrostatic potentials. This paper introduces a training framework that uses a self-aligning loss function to provide an adaptive energy reference during training. Models trained using this framework outperform those relying on fixed conventional internal energy references, like the Fermi level or average Hartree potential. The paper also sheds insights on how the adaptive reference enhances model performance and identifies the conditions under which they are the most effective.

EDITORS' SUGGESTION

Electronic structure and topology in gulf-edged zigzag graphene nanoribbons

Tsai-Jung Liu, Florian M. Arnold, Alireza Ghasemifard, Qing-Long Liu, Dorothea Golze, Agnieszka Kuc, and Thomas Heine

Phys. Rev. Materials 9, 014203 (2025) - Published 30 January, 2025

This study explores a unique class of graphene nanoribbons, the gulf-edged zigzag graphene nanoribbons (ZGNR-Gs), created by introducing bite-like patterns along the zigzag edges. The authors demonstrate a strong relationship between geometric structure and electronic properties, including magnetism and topological properties. They present simple rules to predict these properties based on four geometric parameters that fully characterize the structure. Using advanced computational models, they find that these nanoribbons act as semiconductors and exhibit spin-polarized, antiferromagnetically coupled edge states. Their discoveries facilitate the rational design of planar carbon nanostructures for nanoelectronics and potentially for applications in quantum computing.

EDITORS' SUGGESTION

Spectrally resolved far-field emission pattern of single photon emitters in $Mo S_{2}$

Katja Barthelmi, Tomer Amit, Lukas Sigl, Mirco Troue, Thomas Klokkers, Anna Herrmann, Takashi Taniguchi, Kenji Watanabe, Jonathan Finley, Christoph Kastl, Sivan Refaely-Abramson, and Alexander Holleitner

Phys. Rev. Materials 9, 016201 (2025) - Published 8 January, 2025

Single-sulfur vacancies in monolayer MoS $_{2}$ can act as single photon emitters. $A b$ $i n i t i o$ theory predicts sub-bandgap emission lines, which have never been resolved in corresponding luminescence experiments because of their small amplitude. The demonstrated experimental results reveal the lines of the single photon emitters by their dependence as a function of the photon energy and momentum as measured in the back focal plane of the optical circuitry. The agreement between theory and experiment suggests that the defect states interact strongly within the Brillouin zone.

LETTERS

Two-dimensional materials

LETTER

Unusual temperature dependence of the band structure associated with local atomic distortion in monolayer $1 T^{'} {-WTe}_{2}$

Ryuichi Ando, Katsuaki Sugawara, Tappei Kawakami, Koki Yanagizawa, Ken Yaegashi, Takashi Takahashi, and Takafumi Sato

Phys. Rev. Materials 9, L011001 (2025) - Published 23 January, 2025

Magnetic, ferroelectric, and multiferroic materials

LETTER

Spin transport in a Berezinskii-Kosterlitz-Thouless magnet candidate ${BaNi}_{2} V_{2} O_{8}$

Kurea Nakagawa, Minoru Kanega, Tomoyuki Yokouchi, Masahiro Sato, and Yuki Shiomi

Phys. Rev. Materials 9, L011401 (2025) - Published 29 January, 2025

ARTICLES

Development of new methods for materials

Extrapolation to the complete basis-set limit in density-functional theory using statistical learning

Daniel T. Speckhard, Christian Carbogno, Luca M. Ghiringhelli, Sven Lubeck, Matthias Scheffler, and Claudia Draxl

Phys. Rev. Materials 9, 013801 (2025) - Published 13 January, 2025

EDITORS' SUGGESTION

Adaptive energy reference for machine-learning models of the electronic density of states

Wei Bin How, Sanggyu Chong, Federico Grasselli, Kevin K. Huguenin-Dumittan, and Michele Ceriotti

Phys. Rev. Materials 9, 013802 (2025) - Published 22 January, 2025

Two-dimensional materials

First-principles study of Ag, Au, Cu, and Li defects in ${MoS}_{2}$ and their application to memristors

Touko Lehenkari, Shuei-De Huang, Krisztian Kordas, and Hannu-Pekka Komsa

Phys. Rev. Materials 9, 014001 (2025) - Published 6 January, 2025

Surface structure of the $3 \times 3 -Si$ phase on Al(111), studied by the multiple usages of positron diffraction and core-level photoemission spectroscopy

Yusuke Sato, Yuki Fukaya, Akito Nakano, Takeo Hoshi, Chi-Cheng Lee, Kazuyoshi Yoshimi, Taisuke Ozaki, Takeru Nakashima, Yasunobu Ando, Hiroaki Aoyama, Tadashi Abukawa, Yuki Tsujikawa, Masafumi Horio, Masahito Niibe, Fumio Komori, and Iwao Matsuda

Phys. Rev. Materials 9, 014002 (2025) - Published 7 January, 2025

Nanorobotic actuator based on interlayer sliding ferroelectricity and field-tunable friction

Hechen Ren, Jiaojiao Wang, and Wenxue He

Phys. Rev. Materials 9, 014003 (2025) - Published 8 January, 2025

Strong atomic reconstruction in twisted bilayers of highly flexible InSe: Machine-learned interatomic potential and continuum model approaches

S. J. Magorrian, A. Siddiqui, and N. D. M. Hine

Phys. Rev. Materials 9, 014004 (2025) - Published 14 January, 2025

Nature of electronic conduction in ${LaTiO}_{3} / {SrTiO}_{3}$ heterostructures

Xin Yu Zheng, Mike J. Veit, and Yuri Suzuki

Phys. Rev. Materials 9, 014005 (2025) - Published 21 January, 2025

Correlation effects in two-dimensional $M X_{2}$ and $M A_{2} Z_{4}$ ( $M = Nb$ , $Ta$ ; $X = S$ , $Se$ , $Te$ ; $A = Si$ , $Ge$ ; $Z = N$ , $P$ ) cold metals: Implications for device applications

W. Beida, E. Şaşıoğlu, M. Tas, C. Friedrich, S. Blügel, I. Mertig, and I. Galanakis

Phys. Rev. Materials 9, 014006 (2025) - Published 24 January, 2025

Topological and Dirac materials

Family of dual topological materials ${X Sb}_{4} {Te}_{4} (X = Ge, Sn, Pb)$

M. Bosnar, A.Yu. Vyazovskaya, I.Yu. Sklyadneva, S. V. Eremeev, Yu. M. Koroteev, E. K. Petrov, R. Heid, R. M. Geilhufe, A. Ernst, E. V. Chulkov, and M. M. Otrokov

Phys. Rev. Materials 9, 014201 (2025) - Published 14 January, 2025

Emergence of high-mobility carriers in topological kagome bad metal $M n_{3} Sn$ by intense photoexcitation

Takuya Matsuda, Tomoya Higo, Kenta Kuroda, Takashi Koretsune, Natsuki Kanda, Yoshua Hirai, Hanyi Peng, Takumi Matsuo, Cedric Bareille, Andrei Varykhalov, Naotaka Yoshikawa, Jun Yoshinobu, Takeshi Kondo, Ryo Shimano, Satoru Nakatsuji, and Ryusuke Matsunaga

Phys. Rev. Materials 9, 014202 (2025) - Published 22 January, 2025

EDITORS' SUGGESTION

Electronic structure and topology in gulf-edged zigzag graphene nanoribbons

Tsai-Jung Liu, Florian M. Arnold, Alireza Ghasemifard, Qing-Long Liu, Dorothea Golze, Agnieszka Kuc, and Thomas Heine

Phys. Rev. Materials 9, 014203 (2025) - Published 30 January, 2025

Magnetic, ferroelectric, and multiferroic materials

One-dimensional wrinkled $SrRu O_{3}$ single-crystalline thin films with tunable strain gradients

Liwen Zhu, Renhong Liang, Zhiguo Wang, Mao Ye, Jiuling Gu, Zhiyong Liu, Renkui Zheng, Shanming Ke, and Longlong Shu

Phys. Rev. Materials 9, 014401 (2025) - Published 6 January, 2025

${YbNi}_{4} Mg$ : Superheavy fermion with enhanced Wilson ratio and magnetocaloric effect

Xiaoci Zhang, Te Zhang, Zhaotong Zhuang, Zixuan Leng, Zixuan Wei, Xinyang Liu, Junsen Xiang, Shuai Zhang, and Peijie Sun

Phys. Rev. Materials 9, 014402 (2025) - Published 14 January, 2025

Coexistence of commensurate and incommensurate antiferromagnetic ground states in ${Co}_{x} {NbSe}_{2}$ single crystal

H. Cein Mandujano, Peter Y. Zavalij, Alicia Manjón-Sanz, Huibo Cao, and Efrain E. Rodriguez

Phys. Rev. Materials 9, 014403 (2025) - Published 21 January, 2025

Effect of oxide barriers and graphene intercalation on the magnetic properties of graphene/oxide/ferromagnet heterostructures

I. Berrai, P. A. Dainone, M. Belmeguenai, Y. Roussigné, S. Tria, N. Challab, W. Alimi, Y. Lu, S. Farhat, and S. M. Chérif

Phys. Rev. Materials 9, 014404 (2025) - Published 21 January, 2025

Remote nucleation and stationary domain walls via transition waves in tristable magnetoelastic lattices

Anusree Ray, Samanvay Anand, Vivekanand Dabade, and Rajesh Chaunsali

Phys. Rev. Materials 9, 014405 (2025) - Published 21 January, 2025

Possible field-induced quantum state in a rhombic lattice antiferromagnet ${KCoPO}_{4} \cdot H_{2} O$

M. Fujihala, M. Hagihala, A. Koda, J. G. Nakamura, A. Matsuo, K. Kindo, and M. Ishikado

Phys. Rev. Materials 9, 014406 (2025) - Published 21 January, 2025

Magnetic excitations in the noncentrosymmetric magnet ${Sr}_{2} {MnSi}_{2} O_{7}$

Masahiro Kawamata, Xiaoqi Pang, Hiroshi Murakawa, Seiko Ohira-Kawamura, Kenji Nakajima, Hidetoshi Masuda, Masaki Fujita, Noriaki Hanasaki, Yoshinori Onose, and Yusuke Nambu

Phys. Rev. Materials 9, 014407 (2025) - Published 22 January, 2025

Handle on the antiferromagnetic spin structure of NiO using a ferromagnetic adlayer

E. Heppell, F. Maccherozzi, L. S. I. Veiga, S. Langridge, G. van der Laan, T. Hesjedal, and D. Backes

Phys. Rev. Materials 9, 014408 (2025) - Published 27 January, 2025

Evidence for incommensurate antiferromagnetism in nonsymmorphic ${UPd}_{0.65} {Bi}_{2}$

S. Mishra, C. S. Kengle, J. D. Thompson, A. O. Scheie, S. M. Thomas, F. Ronning, and P. F. S. Rosa

Phys. Rev. Materials 9, 014409 (2025) - Published 30 January, 2025

Semiconducting materials

Unraveling the transformation pathway of the $β$ to $γ$ phase transition in ${Ga}_{2} O_{3}$ from atomistic simulations

Channyung Lee, Michael A. Scarpulla, Joel B. Varley, and Elif Ertekin

Phys. Rev. Materials 9, 014601 (2025) - Published 16 January, 2025

Superconducting materials

Freestanding perovskite and infinite-layer nickelate membranes

Hoshang Sahib, Laurent Schlur, Bernat Mundet, Kumara Cordero, Nathalie Viart, David Pesquera, and Daniele Preziosi

Phys. Rev. Materials 9, 014801 (2025) - Published 29 January, 2025

Other electronic materials

Evolution of the Coulomb interactions in correlated transition-metal perovskite oxides from the constrained random phase approximation

Liang Si, Peitao Liu, and Cesare Franchini

Phys. Rev. Materials 9, 015001 (2025) - Published 23 January, 2025

Phonon second harmonic generation in NaBr studied by inelastic neutron scattering and computer simulation

V. V. Ladygin, C. N. Saunders, C. M. Bernal-Choban, D. L. Abernathy, M. E. Manley, and B. Fultz

Phys. Rev. Materials 9, 015002 (2025) - Published 24 January, 2025

Metamaterials, optical, photonic, and plasmonic materials

Time dependent evolution of vacancies and metallic domains and their correlation with the photochromic effect in yttrium oxyhydride films revealed by in situ illumination positron annihilation lifetime spectroscopy

Ziying Wu, Diana Chaykina, Herman Schreuders, Henk Schut, Martijn de Boer, Maciej Oskar Liedke, Maik Butterling, Andreas Wagner, Marcel Dickmann, Ekkes Brück, Bernard Dam, and Stephan W. H. Eijt

Phys. Rev. Materials 9, 015201 (2025) - Published 16 January, 2025