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Physical Review Materials - April 2023

Physical Review Materials

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Volume 7, Issue 4

April 2023
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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 3d 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

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.

Two-dimensional materials

Letter
External screening and lifetime of exciton population in single-layer ReSe2 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)1.14NbSe2
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 Ni3Al
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 LaNiO3/LaAlO3 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 2H- and 1T−MoTe2 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 SrCoO2.5+x (0≤x≤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 WSe2 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-MoS2 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 NdSbxTe2−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 Co8Zn8Mn4 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(Fe0.2Mn0.2Co0.2Cr0.2Ni0.2)O3 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

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 3d 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.

Synthesis and physical properties of a new layered ferromagnet Cr1.21Te2
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 YNiO3 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
BaMn2P2: 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 Fe5GeTe2
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 MFe2O4 grown on Al2O3: 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

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.

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 Cs2(Ag,Na)FeCl6 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 LaFe2As2 and CaFe2As2
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 NdNiO2 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

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.

Work function and energy level alignment tuning at Ti3C2Tx 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−VOSO4
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 Bi2MoO6 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 Ge1.01Te: 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

Materials for catalysis and electrochemistry

Protected ultrathin cuprous oxide film for photocatalysis: Excitation and relaxation dynamics
Jan Beckord, J. Trey Diulus, Zbynek Novotny, Jürg Osterwalder, and Matthias Hengsberger
Phys. Rev. Materials 7, 045801 (2023) – Published 6 April 2023
Modeling high-entropy transition metal alloys with alchemical compression
Nataliya Lopanitsyna, Guillaume Fraux, Maximilian A. Springer, Sandip De, and Michele Ceriotti
Phys. Rev. Materials 7, 045802 (2023) – Published 26 April 2023
Effect of a temperature gradient on the screening properties of ionic fluids
Andrea Grisafi and Federico Grasselli
Phys. Rev. Materials 7, 045803 (2023) – Published 27 April 2023

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