Volume 7, Issue 4

April 2023

Browse Issues:

HIGHLIGHTED ARTICLES

EDITORS' SUGGESTION

High-throughput search for potential permanent magnet materials

Hanjing Zhou, Songsong Yan, Lin Wu, Xiangang Wan, and Di Wang

Phys. Rev. Materials 7, 044405 (2023) - Published 11 April, 2023

High-performance permanent magnets, which have a wide range of applications in the information age, are characterized by significant magnetic anisotropy mainly affected by spin-orbit coupling (SOC). The authors perform a highly efficient search for permanent magnet materials in the inorganic crystal structure database by focusing on materials containing $3 d$ transition elements with specific Wyckoff positions, where certain partially occupied orbital multiplets can significantly enhance the effect of SOC. According to common standards of permanent magnets, the authors propose five new permanent magnet candidates. They believe that these potential permanent magnet materials deserve further experimental study.

EDITORS' SUGGESTION

Fast and accurate prediction of material properties with three-body tight-binding model for the periodic table

Kevin F. Garrity and Kamal Choudhary

Phys. Rev. Materials 7, 044603 (2023) - Published 14 April, 2023

Parametrized tight-binding is a computationally efficient way to calculate a material’s energy and electronic structure, but a lack of well-tested and quantitatively accurate parameter sets limits potential applications. Here, the authors develop a model that uses both two-body and three-body contributions to predict tight-binding Hamiltonians directly from crystal structures. They fit the model to a large database of density functional theory calculations of elemental and binary materials from sixty-four main group and transition metal atoms, using an active learning procedure to generate and test out-of-sample structures. The resulting parameter set enables fast and accurate materials calculations.

EDITORS' SUGGESTION

Potential for exciton condensation in a highly conductive amorphous polymer

Anna O. Schouten, Jordan E. Klevens, LeeAnn M. Sager-Smith, Jiaze Xie, John S. Anderson, and David A. Mazziotti

Phys. Rev. Materials 7, 045001 (2023) - Published 10 April, 2023

An outstanding challenge is to develop molecular materials that exhibit highly efficient energy transfer at ambient conditions. The authors of this study demonstrate the potential of an amorphous material to become an exciton condensate, in which energy can flow with minimal frictional loss. Unlike the Bechgaard salts that support superconductivity only at high pressures, the authors show that the amorphous polymer NiTTFtt, recently synthesized by Xie and Anderson, exhibits the computational signature of exciton condensation at atmospheric pressure and its synthetic geometry. This research supports the realistic possibility of harnessing chemical tunability to achieve “strongly correlated” phenomena at more ambient conditions, opening novel avenues for superefficient energy transfer in technologically relevant materials.

EDITORS' SUGGESTION

LETTER

Kinetics of formation of a macroscale binary Coulombic material

Sarah Battat, Amit A. Nagarkar, Frans Spaepen, David A. Weitz, and George M. Whitesides

Phys. Rev. Materials 7, L040401 (2023) - Published 13 April, 2023

This paper describes the formation kinetics of a two-dimensional, binary Coulombic material. The material is formed by mechanically agitating millimeter-sized nylon and polytetrafluoroethylene (PTFE) beads that tribocharge positively and negatively, respectively. The authors alter the relative number of nylon and PTFE beads, without changing their combined total. They discover a common transient structure that does not depend on the relative ratio of nylon and PTFE beads, reveal a structure transition driven by the minimization of Coulombic energy, and provide insights for the rational design of materials.

LETTERS

Crystal growth, crystallization, and kinetics

EDITORS' SUGGESTION

LETTER

Kinetics of formation of a macroscale binary Coulombic material

Sarah Battat, Amit A. Nagarkar, Frans Spaepen, David A. Weitz, and George M. Whitesides

Phys. Rev. Materials 7, L040401 (2023) - Published 13 April, 2023

Two-dimensional materials

LETTER

External screening and lifetime of exciton population in single-layer ${ReSe}_{2}$ probed by time- and angle-resolved photoemission spectroscopy

Klara Volckaert, Byoung Ki Choi, Hyuk Jin Kim, Deepnarayan Biswas, Denny Puntel, Simone Peli, Fulvio Parmigiani, Federico Cilento, Young Jun Chang, and Søren Ulstrup

Phys. Rev. Materials 7, L041001 (2023) - Published 25 April, 2023

Superconducting materials

LETTER

Revealing the two-dimensional electronic structure and anisotropic superconductivity in a natural van der Waals superlattice (PbSe) $_{1.14} {NbSe}_{2}$

Haoyuan Zhong, Hongyun Zhang, Haoxiong Zhang, Ting Bao, Kenan Zhang, Shengnan Xu, Laipeng Luo, Awabaikeli Rousuli, Wei Yao, Jonathan D. Denlinger, Yaobo Huang, Yang Wu, Yong Xu, Wenhui Duan, and Shuyun Zhou

Phys. Rev. Materials 7, L041801 (2023) - Published 26 April, 2023

ARTICLES

Structural and mechanical properties

Hybrid interatomic potential for Sn

Mashroor S. Nitol, Khanh Dang, Saryu J. Fensin, Michael I. Baskes, Doyl E. Dickel, and Christopher D. Barrett

Phys. Rev. Materials 7, 043601 (2023) - Published 3 April, 2023

Comprehensive ab initio study of effects of alloying elements on generalized stacking fault energies of Ni and ${Ni}_{3} Al$

Heyu Zhu, Jiantao Wang, Yun Chen, Mingfeng Liu, Hui Ma, Yan Sun, Peitao Liu, and Xing-Qiu Chen

Phys. Rev. Materials 7, 043602 (2023) - Published 11 April, 2023

Nanoindentation of tungsten: From interatomic potentials to dislocation plasticity mechanisms

F. J. Domínguez-Gutiérrez, P. Grigorev, A. Naghdi, J. Byggmästar, G. Y. Wei, T. D. Swinburne, S. Papanikolaou, and M. J. Alava

Phys. Rev. Materials 7, 043603 (2023) - Published 24 April, 2023

Quantitative measurement of structural fluctuation at ${LaNiO}_{3} / LaAlO_{3}$ interfaces as a function of thickness

Kazuki Nagai, Masato Anada, Kazuhiro Kowa, Miho Kitamura, Hiroshi Kumigashira, Hiroo Tajiri, and Yusuke Wakabayashi

Phys. Rev. Materials 7, 043604 (2023) - Published 26 April, 2023

Development of new methods for materials

Active learning strategies for atomic cluster expansion models

Yury Lysogorskiy, Anton Bochkarev, Matous Mrovec, and Ralf Drautz

Phys. Rev. Materials 7, 043801 (2023) - Published 12 April, 2023

CoSMoR: Decoding decision-making process along continuous composition pathways in machine learning models trained for material properties

Dishant Beniwal and Pratik K. Ray

Phys. Rev. Materials 7, 043802 (2023) - Published 21 April, 2023

Two-dimensional materials

Exploring optical properties of $2 H-$ and $1 T^{'} − {MoTe}_{2}$ single crystals by spectroscopic ellipsometry

Desman Perdamaian Gulo, Nguyen Tuan Hung, Raman Sankar, Riichiro Saito, and Hsiang-Lin Liu

Phys. Rev. Materials 7, 044001 (2023) - Published 5 April, 2023

Reversible phase transformation and comprehensive phase diagram in $SrCo O_{2.5 + x} (0 \leq x \leq 0.5)$ with the electric field control of oxygen content

Bin Lei, Shihao Liu, Donghui Ma, Weizhuang Zhuo, Wenxiang Wang, Chuanqiang Wu, Binghui Ge, Jianjun Ying, Ziji Xiang, Tao Wu, Zhenyu Wang, and Xianhui Chen

Phys. Rev. Materials 7, 044002 (2023) - Published 10 April, 2023

Brillouin scattering of zero-valent Au-, Cu-, Ag-intercalated hexagonal boron nitride

Bryan W. Reed, Catherine Tran, and Kristie J. Koski

Phys. Rev. Materials 7, 044003 (2023) - Published 12 April, 2023

Photoemission study of twisted monolayers and bilayers of ${WSe}_{2}$ on graphite substrates

Bharti Parashar, Lars Rathmann, Hyun-Jung Kim, Iulia Cojocariu, Aaron Bostwick, Chris Jozwiak, Eli Rotenberg, José Avila, Pavel Dudin, Vitaliy Feyer, Christoph Stampfer, Bernd Beschoten, Gustav Bihlmayer, Claus M. Schneider, and Lukasz Plucinski

Phys. Rev. Materials 7, 044004 (2023) - Published 14 April, 2023

Spin-valley coupling and spin-relaxation anisotropy in all-CVD Graphene- ${MoS}_{2}$ van der Waals heterostructure

Anamul Md. Hoque, Vasudev Ramachandra, Antony George, Emad Najafidehaghani, Ziyang Gan, Richa Mitra, Bing Zhao, Dmitrii Khokhriakov, Andrey Turchanin, Samuel Lara-Avila, Sergey Kubatkin, and Saroj P. Dash

Phys. Rev. Materials 7, 044005 (2023) - Published 24 April, 2023

Topological and Dirac materials

Dielectric function of epitaxial quasi-freestanding monolayer graphene on Si-face 6H-SiC in a broad spectral range

Kristupas Kazimieras Tikuišis, Adam Dubroka, Klára Uhlířová, Florian Speck, Thomas Seyller, Maria Losurdo, Milan Orlita, and Martin Veis

Phys. Rev. Materials 7, 044201 (2023) - Published 17 April, 2023

Observation of gapless nodal-line states in NdSbTe

Sabin Regmi, Robert Smith, Anup Pradhan Sakhya, Milo Sprague, Mazharul Islam Mondal, Iftakhar Bin Elius, Nathan Valadez, Andrzej Ptok, Dariusz Kaczorowski, and Madhab Neupane

Phys. Rev. Materials 7, 044202 (2023) - Published 20 April, 2023

Charge density wave-templated spin cycloid in topological semimetal ${NdSb}_{x} {Te}_{2 − x − δ}$

Tyger H. Salters, Fabio Orlandi, Tanya Berry, Jason F. Khoury, Ethan Whittaker, Pascal Manuel, and Leslie M. Schoop

Phys. Rev. Materials 7, 044203 (2023) - Published 26 April, 2023

Magnetic, ferroelectric, and multiferroic materials

Inducing skyrmion flop transitions in ${Co}_{8} {Zn}_{8} {Mn}_{4}$ at room temperature

Simon A. Meynell, Yolita M. Eggeler, Joshua D. Bocarsly, Daniil A. Kitchaev, Bailey E. Rhodes, Tresa M. Pollock, Stephen D. Wilson, Anton Van der Ven, Ram Seshadri, Marc De Graef, Ania Bleszynski Jayich, and Daniel S. Gianola

Phys. Rev. Materials 7, 044401 (2023) - Published 3 April, 2023

Element-sensitive x-ray absorption spectroscopy and magnetometry of $Lu ({Fe}_{0.2} {Mn}_{0.2} {Co}_{0.2} {Cr}_{0.2} {Ni}_{0.2}) O_{3}$ high-entropy oxide perovskite thin films

Alan Farhan, Maria Cocconcelli, Federico Stramaglia, Nikolai Kuznetsov, Lukáš Flajšman, Marcus Wyss, Lide Yao, Cinthia Piamonteze, and Sebastiaan van Dijken

Phys. Rev. Materials 7, 044402 (2023) - Published 7 April, 2023

Magnetic bond-order potential for iron-cobalt alloys

Aleksei Egorov, Aparna P. A. Subramanyam, Ziyi Yuan, Ralf Drautz, and Thomas Hammerschmidt

Phys. Rev. Materials 7, 044403 (2023) - Published 10 April, 2023

Exchange energies in CoFeB/Ru/CoFeB synthetic antiferromagnets

A. Mouhoub, F. Millo, C. Chappert, J.-V. Kim, J. Létang, A. Solignac, and T. Devolder

Phys. Rev. Materials 7, 044404 (2023) - Published 10 April, 2023

EDITORS' SUGGESTION

High-throughput search for potential permanent magnet materials

Hanjing Zhou, Songsong Yan, Lin Wu, Xiangang Wan, and Di Wang

Phys. Rev. Materials 7, 044405 (2023) - Published 11 April, 2023

Synthesis and physical properties of a new layered ferromagnet ${Cr}_{1.21} {Te}_{2}$

Zhixue Shu, Haozhe Wang, Na Hyun Jo, Chris Jozwiak, Aaron Bostwick, Eli Rotenberg, Weiwei Xie, and Tai Kong

Phys. Rev. Materials 7, 044406 (2023) - Published 12 April, 2023

Prediction of large magnetic moment materials with graph neural networks and random forests

Sékou-Oumar Kaba, Benjamin Groleau-Paré, Marc-Antoine Gauthier, A.-M. S. Tremblay, Simon Verret, and Chloé Gauvin-Ndiaye

Phys. Rev. Materials 7, 044407 (2023) - Published 14 April, 2023

Theoretical study of thermodynamic and magnetic properties of transition metal carbide and nitride MAX phases

Ali Muhammad Malik, Jochen Rohrer, and Karsten Albe

Phys. Rev. Materials 7, 044408 (2023) - Published 17 April, 2023

Rise and fall of Mott insulating gaps in ${YNiO}_{3}$ paramagnets as a reflection of symmetry breaking and remaking

Oleksandr I. Malyi and Alex Zunger

Phys. Rev. Materials 7, 044409 (2023) - Published 18 April, 2023

${BaMn}_{2} P_{2}$ : Highest magnetic ordering temperature 122-pnictide compound

B. S. Jacobs and Abhishek Pandey

Phys. Rev. Materials 7, 044410 (2023) - Published 21 April, 2023

Thermal cycling induced alteration of the stacking order and spin-flip in the room temperature van der Waals magnet ${Fe}_{5} {GeTe}_{2}$

Xiang Chen, Wei Tian, Yu He, Hongrui Zhang, Tyler L. Werner, Saul Lapidus, Jacob P. C. Ruff, Ramamoorthy Ramesh, and Robert J. Birgeneau

Phys. Rev. Materials 7, 044411 (2023) - Published 24 April, 2023

Stabilizing polar phases in binary metal oxides by hole doping

Tengfei Cao, Guodong Ren, Ding-Fu Shao, Evgeny Y. Tsymbal, and Rohan Mishra

Phys. Rev. Materials 7, 044412 (2023) - Published 24 April, 2023

Origin of magnetically dead layers in spinel ferrites $M {Fe}_{2} O_{4}$ grown on ${Al}_{2} O_{3}$ : Effects of postdeposition annealing studied by XMCD

Yosuke Nonaka, Yuki K. Wakabayashi, Goro Shibata, Shoya Sakamoto, Keisuke Ikeda, Zhendong Chi, Yuxuan Wan, Masahiro Suzuki, Arata Tanaka, Masaaki Tanaka, and Atsushi Fujimori

Phys. Rev. Materials 7, 044413 (2023) - Published 27 April, 2023

Hydrogen-impurity-induced unconventional magnetism in semiconducting molybdenum ditelluride

Jonas A. Krieger, Daniel Tay, Igor P. Rusinov, Sourabh Barua, Pabitra K. Biswas, Lukas Korosec, Thomas Prokscha, Thorsten Schmitt, Niels B. M. Schröter, Tian Shang, Toni Shiroka, Andreas Suter, Geetha Balakrishnan, Evgueni V. Chulkov, Vladimir N. Strocov, and Zaher Salman

Phys. Rev. Materials 7, 044414 (2023) - Published 28 April, 2023

Semiconducting materials

Competition between phonon-vacancy and four-phonon scattering in cubic boron arsenide by machine learning interatomic potential

Jialin Tang, Guotai Li, Qi Wang, Jiongzhi Zheng, Lin Cheng, and Ruiqiang Guo

Phys. Rev. Materials 7, 044601 (2023) - Published 10 April, 2023

Disorder origin of Raman scattering in perovskite single crystals

Matan Menahem, Nimrod Benshalom, Maor Asher, Sigalit Aharon, Roman Korobko, Olle Hellman, and Omer Yaffe

Phys. Rev. Materials 7, 044602 (2023) - Published 11 April, 2023

EDITORS' SUGGESTION

Fast and accurate prediction of material properties with three-body tight-binding model for the periodic table

Kevin F. Garrity and Kamal Choudhary

Phys. Rev. Materials 7, 044603 (2023) - Published 14 April, 2023

Switching Rashba spin-splitting by reversing electric-field direction

San-Dong Guo, Jing-Xin Zhu, Guang-Zhao Wang, Hao-Tian Guo, Bing Wang, Kai Cheng, and Yee Sin Ang

Phys. Rev. Materials 7, 044604 (2023) - Published 14 April, 2023

Electronic structure of the magnetic halide double perovskites ${Cs}_{2} {(Ag, Na) FeCl}_{6}$ from first principles

Johan Klarbring, Utkarsh Singh, Sergei I. Simak, and Igor A. Abrikosov

Phys. Rev. Materials 7, 044605 (2023) - Published 14 April, 2023

Superconducting materials

Importance of the 4p states of As and the interlayer cation states in ${LaFe}_{2} {As}_{2}$ and ${CaFe}_{2} {As}_{2}$

Ming-Cui Ding, Bing-Ying Pan, Gang Zhao, and Yu-Zhong Zhang

Phys. Rev. Materials 7, 044801 (2023) - Published 3 April, 2023

Orbital-selective mixed-valent Mott/metal phase coexistence in ${NdNiO}_{2}$ films

Luis Craco and Stefano Leoni

Phys. Rev. Materials 7, 044802 (2023) - Published 18 April, 2023

Other electronic materials

EDITORS' SUGGESTION

Potential for exciton condensation in a highly conductive amorphous polymer

Anna O. Schouten, Jordan E. Klevens, LeeAnn M. Sager-Smith, Jiaze Xie, John S. Anderson, and David A. Mazziotti

Phys. Rev. Materials 7, 045001 (2023) - Published 10 April, 2023

Work function and energy level alignment tuning at ${Ti}_{3} C_{2} T_{x}$ MXene surfaces and interfaces using (metal-)organic donor/acceptor molecules

Thorsten Schultz, Peer Bärmann, Elena Longhi, Rahul Meena, Yves Geerts, Yury Gogotsi, Stephen Barlow, Seth R. Marder, Tristan Petit, and Norbert Koch

Phys. Rev. Materials 7, 045002 (2023) - Published 12 April, 2023

One-dimensional magnetism in synthetic Pauflerite, $β − {VOSO}_{4}$

Diana Lucia Quintero-Castro, Gøran J. Nilsen, Katrin Meier-Kirchner, Angelica Benitez-Castro, Gerrit Guenther, Toshiro Sakakibara, Masashi Tokunaga, Chidozie Agu, Ipsita Mandal, and Alexander A. Tsirlin

Phys. Rev. Materials 7, 045003 (2023) - Published 17 April, 2023

Metamaterials, optical, photonic, and plasmonic materials

Phonon-mediated strong coupling between a three-dimensional topological insulator and a two-dimensional antiferromagnetic material

D. Quang To, Weipeng Wu, Subhash Bhatt, Yongchen Liu, Anderson Janotti, Joshua M. O. Zide, Mark J. H. Ku, John Q. Xiao, M. Benjamin Jungfleisch, Stephanie Law, and Matthew F. Doty

Phys. Rev. Materials 7, 045201 (2023) - Published 20 April, 2023

Materials for energy harvesting, storage, and generation

Intrinsic point defects and the $n$ -type dopability of ${Bi}_{2} Mo O_{6}$ with higher photocatalytic performance: A hybrid functional study

Hongbin Xu, Dongying Li, Mingsen Deng, Xuefei Liu, Zhenzhen Feng, and Wentao Wang

Phys. Rev. Materials 7, 045401 (2023) - Published 14 April, 2023

Effect of crystal field engineering and Fermi level optimization on thermoelectric properties of ${Ge}_{1.01} Te$ : Experimental investigation and theoretical insight

Ashutosh Kumar, Preeti Bhumla, Duraisamy Sivaprahasam, Saswata Bhattacharya, and Nita Dragoe

Phys. Rev. Materials 7, 045402 (2023) - Published 19 April, 2023

Low temperature oxidation of amorphous silicon nanoparticles

Feiyu Xu, Brandon Wagner, Pankaj Ghildiyal, Lorenzo Mangolini, and Michael R. Zachariah

Phys. Rev. Materials 7, 045403 (2023) - Published 24 April, 2023

Soft, molecular, and amorphous materials

Rapid activation of non-oriented mechanophores via shock loading and spallation

Brenden W. Hamilton and Alejandro Strachan

Phys. Rev. Materials 7, 045601 (2023) - Published 18 April, 2023

Amorphous Zirconia-doped Tantala modeling and simulations using explicit multi-element spectral neighbor analysis machine learning potentials (EME-SNAP)

Jun Jiang, Xiang-Guo Li, Alec S. Mishkin, Rui Zhang, Riccardo Bassiri, James N. Fry, Martin M. Fejer, and Hai-Ping Cheng

Phys. Rev. Materials 7, 045602 (2023) - Published 20 April, 2023

How does your gyroid grow? A mesoatomic perspective on supramolecular, soft matter network crystals

Gregory M. Grason and Edwin L. Thomas

Phys. Rev. Materials 7, 045603 (2023) - Published 21 April, 2023

Supramolecular crystal phases of self-assembled soft matter share the symmetries of atomic and molecular crystals, but with vastly larger unit cells occupied by huge numbers of flexible molecules. Recent progress in understanding the formation of complex crystals of quasi-spherical soft matter domains derives from a mesoatomic analogy. In this analogy, the ultimate structure is broken down into micelle-like motifs, whose shape, size, and packing dictate thermodynamics. This begs a basic question for complex network phases, such as the double-gyroid: what are the mesoatomic “building blocks” of crystals with non-convex, polycontinuous, and inter-catenated domains? Here, the authors propose generic principles for divining the mesoatomic building blocks of network crystals and illustrate these principles for double-networks of diblock copolymers. They also propose and explore a minimal physical model for how mesoatomic shapes and packing can template a rich dynamics for the assembly and link formation of inter-catenating soft matter crystals.

Infrared spectra in amorphous alumina: A combined ab initio and experimental study

Luigi Giacomazzi, Nikita S. Shcheblanov, Mikhail E. Povarnitsyn, Yanbo Li, Andraž Mavrič, Barbara Zupančič, Jože Grdadolnik, and Alfredo Pasquarello

Phys. Rev. Materials 7, 045604 (2023) - Published 24 April, 2023

In situ observation of the structure and dynamics of a polymer solution through nonsolvent-induced phase separation by x-ray photon correlation spectroscopy

Kazu Hirosawa, Tatsuhiro Iwama, Naoki Sakamoto, Hiroyasu Masunaga, and Taiki Hoshino

Phys. Rev. Materials 7, 045605 (2023) - Published 26 April, 2023

Volume 7, Issue 4

HIGHLIGHTED ARTICLES

LETTERS

Crystal growth, crystallization, and kinetics

Two-dimensional materials

Superconducting materials

ARTICLES

Structural and mechanical properties

Development of new methods for materials

Two-dimensional materials

Topological and Dirac materials

Magnetic, ferroelectric, and multiferroic materials

Semiconducting materials

Superconducting materials

Other electronic materials

Metamaterials, optical, photonic, and plasmonic materials

Materials for energy harvesting, storage, and generation

Soft, molecular, and amorphous materials

Materials for catalysis and electrochemistry