Volume 7, Issue 8

August 2023

Browse Issues:

HIGHLIGHTED ARTICLES

EDITORS' SUGGESTION

Strain-coupling and relaxation dynamics in multicaloric ammonium sulphate ${({NH}_{4})}_{2} {SO}_{4}$

Michael A. Carpenter, Miguel B. Costa, Guillaume F. Nataf, and Xavier Moya

Phys. Rev. Materials 7, 083601 (2023) - Published 11 August, 2023

The properties of materials that lay the groundwork for greenhouse gas-free solid-state cooling are intricately tied to their proximity to a phase transition—a phenomenon that unfolds reversibly in response to an externally applied field. Enter ammonium sulfate, a material that holds the promise of effectiveness and affordability within this remarkable realm. Its allure stems from a structural phase transition occurring at 225 K, which can be driven by changing hydrostatic pressure and electric fields. However, because of a large change in volume, cycling crystals through the transition typically results in mechanical failure. In this work, resonant ultrasound spectroscopy reveals the strain relaxation mechanisms responsible for this failure and a thermal pathway by which it can be avoided.

EDITORS' SUGGESTION

Effect of Pt vacancies on magnetotransport of Weyl semimetal candidate GdPtSb epitaxial films

Dongxue Du, Laxman Raju Thoutam, Konrad T. Genser, Chenyu Zhang, Karin M. Rabe, Tamalika Samanta, Taehwan Jung, Bharat Jalan, Paul M. Voyles, and Jason K. Kawasaki

Phys. Rev. Materials 7, 084204 (2023) - Published 25 August, 2023

Bismuth-containing half-Heusler compounds were among the first identified Weyl semimetals. However, it remains a question whether other half-Heuslers also exhibit Weyl physics. Additionally, the impacts of point defects on the transport properties of Weyl semimetals are often overlooked. One experimental signature of Weyl nodes is the chiral anomaly, which involves charge pumping between Weyl nodes in reciprocal space. In this study, the authors demonstrate that naturally occurring Pt vacancies in GdPt $_{x}$ Sb epitaxial films complicate the identification of the chiral anomaly through magnetotransport measurements. On the other hand, they observe signatures of the topological Hall effect, indicating the presence of chiral spin textures in real space.

EDITORS' SUGGESTION

Structural and optoelectronic properties of thin film ${LaWN}_{3}$

Rebecca W. Smaha, John S. Mangum, Ian A. Leahy, Julian Calder, Matthew P. Hautzinger, Christopher P. Muzzillo, Craig L. Perkins, Kevin R. Talley, Serena Eley, Prashun Gorai, Sage R. Bauers, and Andriy Zakutayev

Phys. Rev. Materials 7, 084411 (2023) - Published 23 August, 2023

Perovskite and related materials exhibit a staggering array of interesting ground states and functional applications. Among these, nitride perovskites are predicted to possess intriguing physical properties, but they remain underexplored due to the challenges in synthesizing materials without unintentional oxygen incorporation. LaWN $_{3}$ , recently identified as the first fully nitrided perovskite, displays polar symmetry and a large piezoelectric coefficient. However, its predicted polarization switching (common for ferroelectrics) is hindered by a significant leakage current, necessitating a better understanding of its electronic structure and optical properties. This study delves into the structure and optoelectronic properties of thin film LaWN $_{3}$ in greater detail, employing combinatorial techniques to establish correlations between properties and cation stoichiometry.

EDITORS' SUGGESTION

LETTER

Correlated anharmonicity and dynamic disorder control carrier transport in halide perovskites

Maximilian J. Schilcher, David J. Abramovitch, Matthew Z. Mayers, Liang Z. Tan, David R. Reichman, and David A. Egger

Phys. Rev. Materials 7, L081601 (2023) - Published 23 August, 2023

Charge transport characteristics in optoelectronic devices play a crucial role in their efficiency. Research over the past decades has established strategies to alter charge transport behavior through material design. However, when atomic motion becomes complex at elevated, application-relevant temperatures, the established structure-property relations are less predictive. In this work, the authors take a major step to solve this critical problem by quantitatively connecting vibrational anharmonicity and dynamic disorder in model anharmonic semiconductors. It is reported that the materials’ correlated behavior determine carrier mobilities and their temperature dependencies in halide perovskites, establishing these phenomena as knobs to tune key optoelectronic properties of important optoelectronic materials.

LETTERS

Crystal growth, crystallization, and kinetics

LETTER

Crystal to crystal transformation in soft ionic microgels: Kinetics and the role of local mechanical susceptibilities

Saswati Ganguly, Sofi Nöjd, Anand Yethiraj, Peter Schurtenberger, and Priti S. Mohanty

Phys. Rev. Materials 7, L080401 (2023) - Published 28 August, 2023

Semiconducting materials

EDITORS' SUGGESTION

LETTER

Correlated anharmonicity and dynamic disorder control carrier transport in halide perovskites

Maximilian J. Schilcher, David J. Abramovitch, Matthew Z. Mayers, Liang Z. Tan, David R. Reichman, and David A. Egger

Phys. Rev. Materials 7, L081601 (2023) - Published 23 August, 2023

ARTICLES

Crystal growth, crystallization, and kinetics

Control of ternary alloy composition during remote epitaxy on graphene

Zachary LaDuca, Katherine Su, Sebastian Manzo, Michael S. Arnold, and Jason K. Kawasaki

Phys. Rev. Materials 7, 083401 (2023) - Published 10 August, 2023

Two-dimensional phase field crystal simulation of laser-induced recrystallization: A mechanism of grain-boundary phonon scattering and softening

Duncan Burns, Nikolas Provatas, and Martin Grant

Phys. Rev. Materials 7, 083402 (2023) - Published 14 August, 2023

Nanostructure and phase engineering of manganese oxide thin films grown by pulsed laser deposition: A Raman and XRD study

Andrea Macrelli, Arianna Monforte Ferrario, Alessio Lamperti, Alberto Calloni, Valeria Russo, Carlo S. Casari, and Andrea Li Bassi

Phys. Rev. Materials 7, 083403 (2023) - Published 25 August, 2023

Structural and mechanical properties

EDITORS' SUGGESTION

Strain-coupling and relaxation dynamics in multicaloric ammonium sulphate ${({NH}_{4})}_{2} {SO}_{4}$

Michael A. Carpenter, Miguel B. Costa, Guillaume F. Nataf, and Xavier Moya

Phys. Rev. Materials 7, 083601 (2023) - Published 11 August, 2023

Emergent grain boundary phases in stressed polycrystalline thin films

Mengyuan Wang, Ruilin Yan, Xiao Han, Hailong Wang, and Moneesh Upmanyu

Phys. Rev. Materials 7, 083602 (2023) - Published 16 August, 2023

Mechanical behavior of reactive Al/Ni multilayers by molecular dynamics simulations

Fabian Schwarz and Ralph Spolenak

Phys. Rev. Materials 7, 083603 (2023) - Published 23 August, 2023

Molecular dynamics study of mechanical deformation in cesium lead halide perovskites

Amith Adoor Cheenady and Krishna Rajan

Phys. Rev. Materials 7, 083604 (2023) - Published 25 August, 2023

Spontaneous symmetry breaking of substitutional solute atoms in dilute $α$ -Ti solid solutions

Shu-Ming Chen, Yang Gao, Zi-Han Yu, Bi-Ning Liang, Shuo Cao, Rui Yang, and Qing-Miao Hu

Phys. Rev. Materials 7, 083605 (2023) - Published 31 August, 2023

Development of new methods for materials

Development of a machine-learning-based ionic-force correction model for quantum molecular dynamic simulations of warm dense matter

Joshua P. Hinz, Valentin V. Karasiev, S. X. Hu, and Deyan I. Mihaylov

Phys. Rev. Materials 7, 083801 (2023) - Published 2 August, 2023

Accelerating microstructure modeling via machine learning: A method combining Autoencoder and ConvLSTM

Owais Ahmad, Naveen Kumar, Rajdip Mukherjee, and Somnath Bhowmick

Phys. Rev. Materials 7, 083802 (2023) - Published 7 August, 2023

Structural changes induced by electric currents in a single crystal of $\Pr_{2} {CuO}_{4}$

Susmita Roy, Feng Ye, Zachary Morgan, Kabir Mathur, Anish Parulekar, Syed I. A. Jalali, Yu Zhang, Gang Cao, Nobu-Hisa Kaneko, Martin Greven, Rishi Raj, and Dmitry Reznik

Phys. Rev. Materials 7, 083803 (2023) - Published 21 August, 2023

Topological and Dirac materials

Bending effects and optical properties of $W {Se}_{2}$ nanoribbons of topological phase

Hong Tang, Jason M. Breslin, Li Yin, and Adrienn Ruzsinszky

Phys. Rev. Materials 7, 084201 (2023) - Published 4 August, 2023

Toward hidden materials with directional bonds

Shao-Gang Xu, Xiao-Tian Li, Zhong-Jia Chen, Chang-Chun He, Chao He, Xiao-Bao Yang, and Hu Xu

Phys. Rev. Materials 7, 084202 (2023) - Published 7 August, 2023

Crystal growth, transport, and magnetic properties of antiferromagnetic semimetal ${Ni}_{3} {In}_{2} {Se}_{2}$ crystals

Lin Cao, Guanzhang Liu, Yong Zhang, Zhanbo Yu, Yang-Yang Lv, Shu-Hua Yao, Jian Zhou, Y. B. Chen, and Yan-Feng Chen

Phys. Rev. Materials 7, 084203 (2023) - Published 22 August, 2023

EDITORS' SUGGESTION

Effect of Pt vacancies on magnetotransport of Weyl semimetal candidate GdPtSb epitaxial films

Dongxue Du, Laxman Raju Thoutam, Konrad T. Genser, Chenyu Zhang, Karin M. Rabe, Tamalika Samanta, Taehwan Jung, Bharat Jalan, Paul M. Voyles, and Jason K. Kawasaki

Phys. Rev. Materials 7, 084204 (2023) - Published 25 August, 2023

Magnetic, ferroelectric, and multiferroic materials

Origin of negative anisotropic magnetoresistance effect in ${Fe}_{0.75} {Co}_{0.25}$ single-crystal thin films upon Ir addition

Ryo Toyama, Satoshi Kokado, Keisuke Masuda, Zehao Li, Varun K. Kushwaha, Taisuke T. Sasaki, Loku Singgappulige Rosantha Kumara, Tomoyuki Koganezawa, Hiroo Tajiri, Takahiro Yamazaki, Masato Kotsugi, Yuma Iwasaki, and Yuya Sakuraba

Phys. Rev. Materials 7, 084401 (2023) - Published 7 August, 2023

Tunable magnon topology in monolayer ${CrI}_{3}$ under external stimuli

Maarten Soenen and Milorad V. Milošević

Phys. Rev. Materials 7, 084402 (2023) - Published 8 August, 2023

Theoretical studies of enhanced anomalous Nernst effect in ${Fe}_{3} Ga$

Ondřej Stejskal, Martin Veis, and Jaroslav Hamrle

Phys. Rev. Materials 7, 084403 (2023) - Published 8 August, 2023

Synthesis and physical properties of ${Ce}_{2} {Rh}_{3 + δ} {Sb}_{4}$ single crystals

Kangqiao Cheng, Shuo Zou, Huanpeng Bu, Jiawen Zhang, Shijie Song, Hanjie Guo, Huiqiu Yuan, and Yongkang Luo

Phys. Rev. Materials 7, 084404 (2023) - Published 16 August, 2023

Lattice dynamics and spin excitations in the metal-organic framework $[{CH}_{3} {NH}_{3}] [{Co (HCOO)}_{3}]$

Lei Ding, Claire V. Colin, Virginie Simonet, Chris Stock, Jean-Blaise Brubach, Marine Verseils, Pascale Roy, Victoria Garcia Sakai, Michael M. Koza, Andrea Piovano, Alexandre Ivanov, Jose A. Rodriguez-Rivera, Sophie de Brion, and Manila Songvilay

Phys. Rev. Materials 7, 084405 (2023) - Published 18 August, 2023

Giant reversibility of magnetoresponsive properties in all- $d$ -metal Ni-Co-Mn(Cu)-Ti Heusler alloys: Role of phase-fraction-assisted magnetostructural transition

Saheli Samanta, Sudipta Chatterjee, Jayee Sinha, and Kalyan Mandal

Phys. Rev. Materials 7, 084406 (2023) - Published 18 August, 2023

Engineering an easy-plane anisotropy in an epitaxial europium iron garnet (110) film

Yixuan Song (宋羿萱), Allison C. Kaczmarek, Geoffrey S. D. Beach, and Caroline A. Ross

Phys. Rev. Materials 7, 084407 (2023) - Published 21 August, 2023

Room temperature ferrimagnetism, magnetodielectric and exchange bias effect in ${CoFeRhO}_{4}$

Prachi Mohanty, Neha Sharma, Deepak Singh, Yohann Breard, Denis Pelloquin, Sourav Marik, and R. P. Singh

Phys. Rev. Materials 7, 084408 (2023) - Published 22 August, 2023

Effects of charge doping on Mott insulator with strong spin-orbit coupling, ${Ba}_{2} {Na}_{1 - x} {Ca}_{x} {OsO}_{6}$

Rong Cong, Erick Garcia, Paola C. Forino, Anna Tassetti, Giuseppe Allodi, Arneil P. Reyes, Phoung M. Tran, Patrick M. Woodward, Cesare Franchini, Samuele Sanna, and Vesna F. Mitrović

Phys. Rev. Materials 7, 084409 (2023) - Published 22 August, 2023

Phonon scattering and magnetic manifold switching in $(GdSm) Cr O_{3}$

S. Das, R. K. Dokala, B. Weise, P. K. Mishra, R. Medwal, R. S. Rawat, and S. Thota

Phys. Rev. Materials 7, 084410 (2023) - Published 22 August, 2023

EDITORS' SUGGESTION

Structural and optoelectronic properties of thin film ${LaWN}_{3}$

Phys. Rev. Materials 7, 084411 (2023) - Published 23 August, 2023

Polarization tunable bidirectional photoresponse in Van der Waals $α − {In}_{2} {Se}_{3} / Nb X_{2}$ ( $X = S, Se, and Te$ ) ferroelectric diodes

Shibo Fang, Qiuhui Li, Chen Yang, Baochun Wu, Shiqi Liu, Jie Yang, Jiachen Ma, Zongmeng Yang, Kechao Tang, and Jing Lu

Phys. Rev. Materials 7, 084412 (2023) - Published 28 August, 2023

Magnetic ordering in the $J_{eff} = 0$ nickelate ${NiRh}_{2} O_{4}$ prepared via a solid-state metathesis

Yuya Haraguchi, Daisuke Nishio-Hamane, and Hiroko Aruga Katori

Phys. Rev. Materials 7, 084413 (2023) - Published 30 August, 2023

Semiconducting materials

Structure and electronic tunability of acene alkylamine based layered hybrid organic-inorganic perovskites from first principles

Ruyi Song, Chi Liu, Yosuke Kanai, David B. Mitzi, and Volker Blum

Phys. Rev. Materials 7, 084601 (2023) - Published 2 August, 2023

Slab surface passivation and its application to band offset calculations for polar heterointerfaces of zinc-blende semiconductors

Tianwei Wang and Fumiyasu Oba

Phys. Rev. Materials 7, 084602 (2023) - Published 8 August, 2023

Analysis of state-dependent fluorescence effects and electronic structure in multivalent manganese oxides

Patrick M. Braun, Robert J. Green, and Alexander Moewes

Phys. Rev. Materials 7, 084603 (2023) - Published 11 August, 2023

Surface termination control of charge transfer and band alignment across a semiconductor–crystalline-oxide heterojunction

Matthew Chrysler, Judith Gabel, Tien-Lin Lee, Zihua Zhu, Tiffany C. Kaspar, Mark Bowden, Peter V. Sushko, Scott A. Chambers, and Joseph H. Ngai

Phys. Rev. Materials 7, 084604 (2023) - Published 16 August, 2023

Adsorption-controlled plasma-assisted molecular beam epitaxy of ${LaInO}_{3}$ on ${DyScO}_{3}$ (110): Growth window, strain relaxation, and domain pattern

Georg Hoffmann, Martina Zupancic, Detlef Klimm, Robert Schewski, Martin Albrecht, Manfred Ramsteiner, Fazeel Zohair, and Oliver Bierwagen

Phys. Rev. Materials 7, 084605 (2023) - Published 24 August, 2023

High-pressure evolution of silver iodate $({AgIO}_{3})$ and the $γ − {AgIO}_{3}$ phase

Robin Turnbull, Josu Sánchez-Martín, Robert Oliva, Jordi Ibáñez, Catalin Popescu, Plácida Rodríguez-Hernández, Alfonso Muñoz, Gwilherm Nénert, David Vie, and Daniel Errandonea

Phys. Rev. Materials 7, 084606 (2023) - Published 25 August, 2023

Superconducting materials

Superconductivity with high upper critical field in Ta-Hf alloys

P. K. Meena, S. Jangid, R. K. Kushwaha, and R. P. Singh

Phys. Rev. Materials 7, 084801 (2023) - Published 18 August, 2023

Suppression of both superconductivity and structural transition in hole-doped ${MoTe}_{2}$ induced by Ta substitution

Siu Tung Lam, K. Y. Yip, Swee K. Goh, and Kwing To Lai

Phys. Rev. Materials 7, 084802 (2023) - Published 21 August, 2023

STM study of Nb(111) prepared by different methods

Julia J. Goedecke, Maciej Bazarnik, and Roland Wiesendanger

Phys. Rev. Materials 7, 084803 (2023) - Published 25 August, 2023

Phases and magnetism at microscale in compounds containing nominal ${Pb}_{10 - x} {Cu}_{x} {(P O_{4})}_{6} O$

Chang Liu, Wenxin Cheng, Xiaoxiao Zhang, Juan Xu, Jiaxin Li, Qiuyan Shi, Changhong Yuan, Li Xu, Honglin Zhou, Shilin Zhu, Jianping Sun, Wei Wu, Jianlin Luo, Kui Jin, and Yangmu Li

Phys. Rev. Materials 7, 084804 (2023) - Published 25 August, 2023

Other electronic materials

Intertwined crystal structure and electrical properties in layered battery materials $A_{2} {Ni}_{2} Te O_{6} (A = Na / Li)$

B. Saha, A. K. Bera, S. Kesari, and S. M. Yusuf

Phys. Rev. Materials 7, 085001 (2023) - Published 18 August, 2023

Comparative study of physical properties of ${Ti}_{50 - x} {Ni}_{48 + x} {Fe}_{2}$ $(x = 0.0 - 2.0)$ shape memory alloys after solution treating and aging at $450^{\circ} C$

Pallab Bag, Yu Sian Lee, Jing-Yue Chen, Yung-Kang Kuo, and Shyi-Kaan Wu

Phys. Rev. Materials 7, 085002 (2023) - Published 22 August, 2023

Controlling dual Mott states by hydrogen doping to perovskite rare-earth nickelates

Ikuya Matsuzawa, Takahiro Ozawa, Yusuke Nishiya, Umar Sidik, Azusa N. Hattori, Hidekazu Tanaka, and Katsuyuki Fukutani

Phys. Rev. Materials 7, 085003 (2023) - Published 24 August, 2023

Epitaxial growth of hexagonal $BaNi O_{3 - δ}$ thin films on $SrTi O_{3}$ (111) substrates

Binod Paudel, Krishna P. Koirala, Le Wang, Zengqing Zhuo, Mark E. Bowden, Peter V. Sushko, Wanli Yang, George E. Sterbinsky, Scott A. Chambers, Tiffany C. Kaspar, and Yingge Du

Phys. Rev. Materials 7, 085004 (2023) - Published 28 August, 2023

Tunneling electronic excitations spatial mapping of a single graphene nanoribbon on Ag(111)

Umamahesh Thupakula, We-Hyo Soe, Xavier Bouju, Erik Dujardin, and Christian Joachim

Phys. Rev. Materials 7, 085005 (2023) - Published 31 August, 2023

Materials for energy harvesting, storage, and generation

Strong electron-phonon coupling and bipolarons in ${Sb}_{2} S_{3}$

Yun Liu, Bartomeu Monserrat, and Julia Wiktor

Phys. Rev. Materials 7, 085401 (2023) - Published 7 August, 2023

Charge transport and thermopower in the electron-doped narrow gap semiconductor ${Ca}_{1 - x} {La}_{x} {Pd}_{3} O_{4}$

Kouta Kazama, Masato Sakano, Kohei Yamagami, Takuo Ohkochi, Kyoko Ishizaka, Terumasa Tadano, Yusuke Kozuka, Hidetoshi Yoshizawa, Yoshihiro Tsujimoto, Kazunari Yamaura, and Jun Fujioka

Phys. Rev. Materials 7, 085402 (2023) - Published 11 August, 2023

$β − {SrZrS}_{3}$ : A superior intermediate temperature thermoelectric through complex band geometry and ultralow lattice thermal conductivity

Surbhi Ramawat, Sumit Kukreti, and Ambesh Dixit

Phys. Rev. Materials 7, 085403 (2023) - Published 18 August, 2023

Soft, molecular, and amorphous materials

Using limited neural networks to assess relative mechanistic influence on shock heating in granular solids

Brenden W. Hamilton and Timothy C. Germann

Phys. Rev. Materials 7, 085601 (2023) - Published 14 August, 2023

Materials for catalysis and electrochemistry

Regulation mechanisms of electron-delocalized single transition metal-doped ${Mo}_{2} C O_{2}$ MXene hydrogen evolution reaction catalysts

Changxin Wang, Mei Yang, Shuo Cao, Xiaoxu Wang, Hao Fu, Yang Bai, Turab Lookman, Ping Qian, and Yanjing Su

Phys. Rev. Materials 7, 085801 (2023) - Published 2 August, 2023

Nanomaterials

Inferring the Dy-N axis orientation in adsorbed ${DySc}_{2} {N @ C}_{80}$ endofullerenes by linearly polarized x-ray absorption spectroscopy

Ryunosuke Sagehashi, Wei Chuang Lee, Fupin Liu, Alexey A. Popov, Matthias Muntwiler, Bernard Delley, Peter Krüger, and Thomas Greber

Phys. Rev. Materials 7, 086001 (2023) - Published 4 August, 2023

Decay process of photoexcited divacancies in diamond studied by first-principles simulations

Yoshiyuki Miyamoto

Phys. Rev. Materials 7, 086002 (2023) - Published 15 August, 2023

Materials for Quantum Technologies

Proximity effect in PbTe-Pb hybrid nanowire Josephson junctions

Zitong Zhang, Wenyu Song, Yichun Gao, Yuhao Wang, Zehao Yu, Shuai Yang, Yuying Jiang, Wentao Miao, Ruidong Li, Fangting Chen, Zuhan Geng, Qinghua Zhang, Fanqi Meng, Ting Lin, Lin Gu, Kejing Zhu, Yunyi Zang, Lin Li, Runan Shang, Xiao Feng, Qi-Kun Xue, Ke He, and Hao Zhang

Phys. Rev. Materials 7, 086201 (2023) - Published 7 August, 2023