Physical Review Materials - December 2023

Physical Review Materials View Email Online   Volume 7, Issue 12 December 2023   View Issue   Advertisement Attend March Meeting 2024 Early bird registration is open for March Meeting 2024 - one of the largest and most exciting conferences in physics! Witness groundbreaking physics research, network with potential employers, and prepare for career success at March Meeting 2024. Register today.     Advertisement Open Access Perovskites research via PRX Energy Franz-Keldysh and Stark Effects in Two-Dimensional Metal Halide Perovskites Kameron R. Hansen, C. Emma McClure, John S. Colton, and Luisa Whittaker-Brooks PRX Energy 1, 013001 (2022) – Published 7 April 2022   Metal Halide Thermoelectrics: Prediction of High-Performance CsCu2I3 Jong Woong Park, Young-Kwang Jung, and Aron Walsh PRX Energy 2, 043004 (2023) – Published 6 October 2023   Sign up to receive PRX Energy monthly alerts   Advertisement APS partners with Research4Life The American Physical Society (APS) has partnered with Research4Life to share its journals with researchers from nonprofits in over 115 countries, territories, and refugee camps at no cost. The Society will also cover article publication charges for new submissions from scientists belonging to these eligible groups beginning Jan. 1, 2024. Read more in the APS Newsroom     Not an APS member? Join today to start connecting with a community of more than 50,000 physicists.   HIGHLIGHTED ARTICLES Editors' Suggestion Neural-network force field backed nested sampling: Study of the silicon p−T phase diagram Nico Unglert, Jesús Carrete, Livia B. Pártay, and Georg K. H. Madsen Phys. Rev. Materials 7, 123804 (2023) – Published 20 December 2023 Phase diagrams map out the thermodynamically stable conditions for different phases. Their predictive atomistic simulations demands integration of statistical mechanics and quantum mechanics, making computational cost a challenge. Our work successfully combines a neural-network model for silicon's potential energy with nested-sampling to predict its low-pressure phase diagram accurately. Trained on diverse silicon structures, the model aligns remarkably well with experiments, accurately reproducing the melting line and identifying stable structures. The fusion of neural networks and nested sampling opens the door to not only predict phase diagrams but also assess the accuracy of the underlying exchange-correlation functionals.     Editors' Suggestion Letter Electron and hole doping of monolayer WSe2 induced by twisted ferroelectric hexagonal boron nitride J. Fraunié, R. Jamil, R. Kantelberg, S. Roux, L. Petit, E. Lepleux, L. Pacheco, K. Watanabe, T. Taniguchi, V. Jacques, L. Lombez, M. M. Glazov, B. Lassagne, X. Marie, and C. Robert Phys. Rev. Materials 7, L121002 (2023) – Published 27 December 2023 2D ferroelectric materials have attracted strong interest for their potential in future nanoelectronic devices. The recent discovery of 2D ferroelectricity in twisted layers of hexagonal boron nitride has opened the route to its integration into complex hybrid van der Waals heterostructures. Here the authors show that opposite polarizations in ferroelectric domains of a folded hBN layer imprint local n and p doping in a semiconducting WSe2 monolayer. They demonstrate that WSe2 can be used as an optical probe of ferroelectricity in hBN and show that doping can be controlled with the position of the semiconductor with respect to the ferroelectric interface.     REVIEW ARTICLES Diversifying self-assembled phases in block copolymer thin films via blending Gregory S. Doerk and Kevin G. Yager Phys. Rev. Materials 7, 120301 (2023) – Published 8 December 2023 Blending block copolymers with homopolymers and other block copolymers provides control over self-assembly kinetics, and unlocks a diversity of non-native morphologies. The authors review this emerging paradigm, focusing on the thin film regime, providing examples of enhanced ordering kinetics, control of morphology orientation, and even the formation of non-native structures that do not appear in the bulk equilibrium phase diagram.     Guidelines for superlattice engineering with giant molecules: The pivotal role of mesoatoms Xiao-Yun Yan, Yuchu Liu, Xian-You Liu, Huanyu Lei, Xing-Han Li, Yicong Wang, Weiyi Li, Qing-Yun Guo, Mingjun Huang, and Stephen Z. D. Cheng Phys. Rev. Materials 7, 120302 (2023) – Published 14 December 2023 Mesoatoms, micelle-like supramolecular clusters, play a crucial role as intermediate building blocks in the formation of self-assembled superlattices. This Research Update highlights giant molecules (GMs) for their precision at the molecular level, enabling a focused examination of mesoatomic characteristics. It systematically explores practical guidelines in molecular design, with the goal of achieving controlled fabrication of molecule-based superlattices. The categorization of phases based on structural features, ranging from simple spherical packing to quasicrystalline and crystalline arrangements, allows the unraveling of tunable mesoatomic traits like individual size, size difference, stoichiometry, and shape distributions. These traits emerge as pivotal considerations in the strategic design of spherical superlattice phases.     LETTERS Two-dimensional materials Letter Angular dependence of the interlayer coupling at the interface between two-dimensional materials 1T−PtSe2 and graphene P. Mallet, F. Ibrahim, K. Abdukayumov, A. Marty, C. Vergnaud, F. Bonell, M. Chshiev, M. Jamet, and J-Y. Veuillen Phys. Rev. Materials 7, L121001 (2023) – Published 20 December 2023   Editors' Suggestion Letter Electron and hole doping of monolayer WSe2 induced by twisted ferroelectric hexagonal boron nitride J. Fraunié, R. Jamil, R. Kantelberg, S. Roux, L. Petit, E. Lepleux, L. Pacheco, K. Watanabe, T. Taniguchi, V. Jacques, L. Lombez, M. M. Glazov, B. Lassagne, X. Marie, and C. Robert Phys. Rev. Materials 7, L121002 (2023) – Published 27 December 2023 2D ferroelectric materials have attracted strong interest for their potential in future nanoelectronic devices. The recent discovery of 2D ferroelectricity in twisted layers of hexagonal boron nitride has opened the route to its integration into complex hybrid van der Waals heterostructures. Here the authors show that opposite polarizations in ferroelectric domains of a folded hBN layer imprint local n and p doping in a semiconducting WSe2 monolayer. They demonstrate that WSe2 can be used as an optical probe of ferroelectricity in hBN and show that doping can be controlled with the position of the semiconductor with respect to the ferroelectric interface.     Materials for Quantum Technologies Letter Disentangling transport mechanisms in a correlated oxide by photoinduced charge injection Henry Navarro, Sarmistha Das, Felipe Torres, Rourav Basak, Erbin Qiu, Nicolas M. Vargas, Pavel N. Lapa, Ivan K. Schuller, and Alex Frano Phys. Rev. Materials 7, L123201 (2023) – Published 7 December 2023   ARTICLES Crystal growth, crystallization, and kinetics Morphological instability and mobility of the color front during the electrocoloration of perovskite oxide thin films Heung-Sik Park, Ji Soo Lim, Jeonghun Suh, and Chan-Ho Yang Phys. Rev. Materials 7, 123401 (2023) – Published 15 December 2023   Structural and mechanical properties Ab initio tensile tests applied to bcc refractory alloys Vishnu Raghuraman, Michael Widom, Saro San, and Michael C. Gao Phys. Rev. Materials 7, 123601 (2023) – Published 11 December 2023   Structural properties of epitaxial α-U thin films on Ti, Zr, W and Nb R. Nicholls, D. A. Chaney, G. H. Lander, R. Springell, and C. Bell Phys. Rev. Materials 7, 123602 (2023) – Published 15 December 2023   Effect of heat treatment paths on the aging and rejuvenation of metallic glasses Suyue Yuan, Aoyan Liang, Chang Liu, Liang Tian, Normand Mousseau, and Paulo S. Branicio Phys. Rev. Materials 7, 123603 (2023) – Published 18 December 2023   Microstructure and magnetization evolution in bcc iron via direct first-principles predictions of radiation effects Ebrahim Mansouri and Pär Olsson Phys. Rev. Materials 7, 123604 (2023) – Published 21 December 2023   Kinetics of hydrogen and vacancy diffusion in iron: A kinetic activation relaxation technique (k-ART) study Aynour Khosravi, Jun Song, and Normand Mousseau Phys. Rev. Materials 7, 123605 (2023) – Published 26 December 2023   Atomistic study on dislocation emission from segregated grain boundaries in high-entropy alloys Kohei Shiotani, Tomoaki Niiyama, and Tomotsugu Shimokawa Phys. Rev. Materials 7, 123606 (2023) – Published 27 December 2023   Development of new methods for materials Circular dichroism of crystals from first principles Christian Multunas, Andrew Grieder, Junqing Xu, Yuan Ping, and Ravishankar Sundararaman Phys. Rev. Materials 7, 123801 (2023) – Published 4 December 2023   Magnetosynthesis effect on magnetic order, phonons, and magnons in single-crystal Sr2IrO4 Nicholas Pellatz, Jungho Kim, Jong-Woo Kim, Itamar Kimchi, Gang Cao, and Dmitry Reznik Phys. Rev. Materials 7, 123802 (2023) – Published 4 December 2023   Optical absorption spectra of metal oxides from time-dependent density functional theory and many-body perturbation theory based on optimally-tuned hybrid functionals Guy Ohad, Stephen E. Gant, Dahvyd Wing, Jonah B. Haber, María Camarasa-Gómez, Francisca Sagredo, Marina R. Filip, Jeffrey B. Neaton, and Leeor Kronik Phys. Rev. Materials 7, 123803 (2023) – Published 5 December 2023   Editors' Suggestion Neural-network force field backed nested sampling: Study of the silicon p−T phase diagram Nico Unglert, Jesús Carrete, Livia B. Pártay, and Georg K. H. Madsen Phys. Rev. Materials 7, 123804 (2023) – Published 20 December 2023 Phase diagrams map out the thermodynamically stable conditions for different phases. Their predictive atomistic simulations demands integration of statistical mechanics and quantum mechanics, making computational cost a challenge. Our work successfully combines a neural-network model for silicon's potential energy with nested-sampling to predict its low-pressure phase diagram accurately. Trained on diverse silicon structures, the model aligns remarkably well with experiments, accurately reproducing the melting line and identifying stable structures. The fusion of neural networks and nested sampling opens the door to not only predict phase diagrams but also assess the accuracy of the underlying exchange-correlation functionals.     Two-dimensional materials Defect-induced states, defect-induced phase transition, and excitonic states in bent tungsten disulfide (WS2) nanoribbons: Density functional vs. many body theory Santosh Neupane, Hong Tang, and Adrienn Ruzsinszky Phys. Rev. Materials 7, 124001 (2023) – Published 12 December 2023   Machine-learned search for the stable structures of silicene on Ag(111) Yuji Hamamoto, Thanh Ngoc Pham, Malthe K. Bisbo, Bjørk Hammer, and Yoshitada Morikawa Phys. Rev. Materials 7, 124002 (2023) – Published 21 December 2023   Topological and Dirac materials Material vs. structure: Topological origins of band-gap truncation resonances in periodic structures Matheus I. N. Rosa, Bruce L. Davis, Liao Liu, Massimo Ruzzene, and Mahmoud I. Hussein Phys. Rev. Materials 7, 124201 (2023) – Published 13 December 2023   Two-dimensional Dirac semimetal based on the alkaline earth metal CaP3 Seoung-Hun Kang, Wei Luo, Sinchul Yeom, Yaling Zheng, and Mina Yoon Phys. Rev. Materials 7, 124202 (2023) – Published 14 December 2023   Floating of the topological surface state on top of a thick lead layer: The case of the Pb/Bi2Se3 interface Oreste De Luca, Igor A. Shvets, Sergey V. Eremeev, Ziya S. Aliev, Marek Kopciuszynski, Alexey Barinov, Fabio Ronci, Stefano Colonna, Evgueni V. Chulkov, Raffaele G. Agostino, Marco Papagno, and Roberto Flammini Phys. Rev. Materials 7, 124203 (2023) – Published 21 December 2023   Transport properties of (Bi,Sb)2Te3 topological insulator crystals with lateral p-n junction V. A. Golyashov, K. A. Kokh, and O. E. Tereshchenko Phys. Rev. Materials 7, 124204 (2023) – Published 22 December 2023   Magnetic, ferroelectric, and multiferroic materials Effect of thickness and surface composition on the stability of polarization in ferroelectric HfxZr1−xO2 thin films Adrian Acosta, J. Mark P. Martirez, Norleakvisoth Lim, Jane P. Chang, and Emily A. Carter Phys. Rev. Materials 7, 124401 (2023) – Published 4 December 2023   Competing polar and antipolar phases in n=2 Ruddlesden-Popper niobates and tantalates from first principles Kishwar-E Hasin and Elizabeth A. Nowadnick Phys. Rev. Materials 7, 124402 (2023) – Published 7 December 2023   Influence of oxidic and metallic interfaces on the magnetic damping of Permalloy thin films Verena Ney, Ruslan Salikhov, Kilian Lenz, Olav Hellwig, Jürgen Lindner, and Andreas Ney Phys. Rev. Materials 7, 124403 (2023) – Published 11 December 2023   Charge transport, specific heat, and optical properties across the metal-insulation transition in Ba3−xRxNb5O15 Wataru Sekino, Ryosuke Takei, Satomi Ito, Haruki Takei, Kenta Iwamoto, Yumiko Katayama, Kazunori Ueno, Hideki Kuwahara, and Takuro Katsufuji Phys. Rev. Materials 7, 124404 (2023) – Published 11 December 2023   Epitaxial HoN thin films: An investigation of the structural, electronic, and magnetic properties V. M. Pereira, A. Meléndez-Sans, C. F. Chang, C.-Y. Kuo, C. T. Chen, L. H. Tjeng, and S. G. Altendorf Phys. Rev. Materials 7, 124405 (2023) – Published 13 December 2023   Complex magnetic and transport properties in Pr3MgBi5: A material with distorted kagome lattice Xin Han, Yong Li, Meng Yang, Shanshan Miao, Dayu Yan, and Youguo Shi Phys. Rev. Materials 7, 124406 (2023) – Published 14 December 2023   Interfacial spin structures in Pt/Tb3Fe5O12 bilayer films on Gd3Ga5O12 substrates Roshni Yadav, Abdulhakim Bake, Wai Tung Lee, Yu-Kuai Liu, David R. G. Mitchell, Xin-Ren Yang, David L. Cortie, Ko-Wei Lin, and Chi Wah Leung Phys. Rev. Materials 7, 124407 (2023) – Published 15 December 2023   Magnetic order in the two-dimensional metal-organic framework manganese pyrazinecarboxylate with Mn-Mn dimers S. Calder, R. Baral, N. Narayanan, and L. D. Sanjeewa Phys. Rev. Materials 7, 124408 (2023) – Published 15 December 2023   Revealing complex spin states in GdNiAl4Ge2 Keke Feng, Jorge R. Galeano Cabral, Kaya Wei, and Ryan Baumbach Phys. Rev. Materials 7, 124409 (2023) – Published 19 December 2023   Effect of multilayering and crystal orientation on spin-orbit torque efficiency in Ni/Pt layer stacking A. Sud, Y.-C. Lau, J. Brierley, H. Kurebayashi, and T. Seki Phys. Rev. Materials 7, 124410 (2023) – Published 20 December 2023   Location and morphology of ferromagnetic precipitates in Ni-Mn-Sn Nicolas Josten, Steffen Franzka, Ziyuan Rao, Tatiana Smoliarova, András Kovács, Franziska Scheibel, Franziska Staab, Mehmet Acet, Aslı Çakır, Karsten Durst, Baptiste Gault, Rafal E. Dunin-Borkowski, Oliver Gutfleisch, and Michael Farle Phys. Rev. Materials 7, 124411 (2023) – Published 26 December 2023   Isotropic spin and inverse spin Hall effect in epitaxial (111)-oriented Pt/Co bilayers Adrián Gudín, Alberto Anadón, Iciar Arnay, Rubén Guerrero, Julio Camarero, Sebastien Petit-Watelot, Paolo Perna, and Juan-Carlos Rojas-Sánchez Phys. Rev. Materials 7, 124412 (2023) – Published 28 December 2023   Semiconducting materials Effect of Mn substitution on the electronic structure for Mn-doped indium-tin oxide films studied by soft and hard x-ray photoemission spectroscopy Daiki Ootsuki, Tatsuhiro Ishida, Naoya Tsutsumi, Masaki Kobayashi, Kohdai Inagaki, Teppei Yoshida, Yukiharu Takeda, Shin-ichi Fujimori, Akira Yasui, Saiki Kitagawa, and Toshihiro Nakamura Phys. Rev. Materials 7, 124601 (2023) – Published 18 December 2023   Superconducting materials Pressure-enhanced superconducting transition in the inter-block-layer electron-transfer superconductor BaTh2Fe4As4(N0.7O0.3)2 Pengfei Shan, Pengtao Yang, Yeting Shao, Ziyi Liu, Jun Hou, Bosen Wang, Yoshiya Uwatoko, Guanghan Cao, Jianping Sun, and Jinguang Cheng Phys. Rev. Materials 7, 124801 (2023) – Published 7 December 2023   Magnetic anisotropy and two-dimensional short-range chemical ordering in Ba1−xNaxFe2As2 Ryan Stadel, Ryan DeRose, Keith M. Taddei, Matthew J. Krogstad, Puspa Upreti, Zahir Islam, Daniel Phelan, Duck Young Chung, Raymond Osborn, Stephan Rosenkranz, and Omar Chmaissem Phys. Rev. Materials 7, 124802 (2023) – Published 18 December 2023   Pseudogap formation in organic superconductors Shusaku Imajo, Takuya Kobayashi, Yuki Matsumura, Taiki Maeda, Yasuhiro Nakazawa, Hiromi Taniguchi, and Koichi Kindo Phys. Rev. Materials 7, 124803 (2023) – Published 26 December 2023   Other electronic materials Ionic liquid gating induced insulating phase transition in LaNiO3 thin films Richmond Wang, Jihun Park, Rohit Pant, Suraj Maurya, Saya Takeuchi, Joseph A. Dura, Ichiro Takeuchi, and You Zhou Phys. Rev. Materials 7, 125001 (2023) – Published 22 December 2023   Metamaterials, optical, photonic, and plasmonic materials Extreme enhancement of nonreciprocal wave propagation in magneto-optical metamaterials Markus Tyboroski, Rair Macêdo, and Robert E. Camley Phys. Rev. Materials 7, 125201 (2023) – Published 20 December 2023   Specular inverse Faraday effect in transition metals Victor H. Ortiz, Shashi B. Mishra, Luat Vuong, Sinisa Coh, and Richard B. Wilson Phys. Rev. Materials 7, 125202 (2023) – Published 22 December 2023   Materials for energy harvesting, storage, and generation Carrier filtering effect for enhanced thermopower in a body-centered tetragonal ruthenate Ryota Otsuki, Yoshiki J. Sato, Ryuji Okazaki, Tomoya Komine, Ryosuke Kurihara, and Hiroshi Yaguchi Phys. Rev. Materials 7, 125401 (2023) – Published 7 December 2023   Local atomic structures and lattice dynamics of inverse colossal barocaloric ammonium thiocyanate Zhe Zhang, Wu Gong, Xueting Zhao, Ji Qi, Mingze Li, Shuki Torii, Huaican Chen, Wen Yin, Koji Ohara, Zhidong Zhang, Yukinobu Kawakita, and Bing Li Phys. Rev. Materials 7, 125402 (2023) – Published 20 December 2023   Predicting the charge density response in metal electrodes Andrea Grisafi, Augustin Bussy, Mathieu Salanne, and Rodolphe Vuilleumier Phys. Rev. Materials 7, 125403 (2023) – Published 22 December 2023   Single crystal growth and thermoelectric properties of Nowotny chimney-ladder compound Fe2Ge3 Youming Xu, Yan Wu, Huibo Cao, Shucheng Guo, Jiaqiang Yan, and Xi Chen Phys. Rev. Materials 7, 125404 (2023) – Published 22 December 2023   Soft, molecular, and amorphous materials Surface relief terraces in double-gyroid-forming polystyrene-block-polylactide thin films Szu-Ming Yang, Jinwoo Oh, Benjamin R. Magruder, Hee Joong Kim, Kevin D. Dorfman, Mahesh K. Mahanthappa, and Christopher J. Ellison Phys. Rev. Materials 7, 125601 (2023) – Published 4 December 2023 Ordered nanostructures arising from block copolymer self-assembly, such as three-dimensional bicontinuous network phases with percolating and interpenetrating microdomain structures, are attractive in thin films for photonic crystals, optical metamaterials, size-selective separation membranes, and components in hybrid solar cells. This study describes the thin-film self-assembly behavior of a diblock copolymer, which undergoes melt-self-assembly in the bulk into a double gyroid (DG) network phase. The authors discovered film-thickness-dependent formation of topographical terraces, including islands, holes, and bicontinuous features. The occurrence of these terraces sensitively depends on the incommensurability of the as-prepared film thickness with the (211)-interplanar spacing of the DG unit cell.     Nanomaterials Metal-organic-framework transparency to water interactions for enhanced CO2 adsorption Aziz Ghoufi Phys. Rev. Materials 7, 126001 (2023) – Published 20 December 2023   Materials for Quantum Technologies Distinguishing erbium dopants in Y2O3 by site symmetry: Ab initio theory of two spin-photon interfaces Churna Bhandari, Cüneyt Şahin, Durga Paudyal, and Michael E. Flatté Phys. Rev. Materials 7, 126201 (2023) – Published 27 December 2023   ERRATA Erratum: First-principles simulations of Li boracites Li4B7O12Cl and Li5B7O12.5Cl [Phys. Rev. Materials 6, 025401 (2022)] Yan Li and N. A. W. Holzwarth Phys. Rev. Materials 7, 129901 (2023) – Published 18 December 2023     American Physical Society: 1 Physics Ellipse, College Park, MD 20740 ©2024 American Physical Society | All rights reserved   You are receiving this email because you are subscribed to Table of Content alerts. If you no longer wish to receive these emails, please update your preferences.