Volume 6, Issue 11

November 2022

Browse Issues:

HIGHLIGHTED ARTICLES

EDITORS' SUGGESTION

Curvature as an external field in mechanical antiferromagnets

Abigail Plummer, Paul Z. Hanakata, and David R. Nelson

Phys. Rev. Materials 6, 115203 (2022) - Published 16 November, 2022

The authors construct a mechanical analog of an Ising antiferromagnet by inserting a square array of locally dilated sites into a 2D crystalline membrane. Past a buckling threshold, these dilations become bistable, and buckle either above or below the host lattice. When the host lattice is planar, neighboring dilations prefer to be antialigned, but a cylindrical host lattice can bias the dilations to buckle away from the center of curvature. They show that curvature acts as an effective external field on the mechanical antiferromagnet, and map out the phase behavior of the system at zero and finite temperature. This demonstrates how curvature and temperature can be used to design and operate a responsive and tunable metamaterial at either the macroscale or nanoscale.

REVIEW ARTICLES

Material candidates for thermally robust applications of selective thermophotovoltaic emitters

Minsu Oh, John McElearney, Amanda Lemire, and Thomas E. Vandervelde

Phys. Rev. Materials 6, 110201 (2022) - Published 7 November, 2022

Thermophotovoltaic (TPV) devices generate electric power from heat by using thermal emitters and photovoltaic effects. The radiation spectrum of the emitters impacts the power output and efficiency of the TPV device. Thus, sustainable TPV devices require emitters that are thermally robust and have the optimized radiation spectrum for the targeted wavelengths. Metals, due to their refractory and optical properties, are commonly used to make TPV emitters with wavelength-selective radiation. This work reviews the physical and chemical properties of 15 refractory metals and provides criteria for determining materials for TPV emitters.

LETTERS

Structural and mechanical properties

LETTER

Network approach for the analysis of the irreversible deformation of solids with soft heterogeneities

Tito Andriollo, Varvara Kouznetsova, and Laura Alessandretti

Phys. Rev. Materials 6, L110601 (2022) - Published 29 November, 2022

Two-dimensional materials

LETTER

Intensive and broad bound exciton emission at cryogenic temperature in suspended monolayer transition metal dichalcogenides

Yunkun Wang (王云坤), Yongzhi Xie (谢永志), Yunyun Dai (戴贇贇), Xu Han (韩旭), Yuan Huang (黄元), and Yunan Gao (高宇南)

Phys. Rev. Materials 6, L111001 (2022) - Published 4 November, 2022

Magnetic, ferroelectric, and multiferroic materials

LETTER

Oxygen transport at a ferroelastic domain wall in ${CaTiO}_{3}$

Robert Rauschen and Roger A. De Souza

Phys. Rev. Materials 6, L111401 (2022) - Published 22 November, 2022

Superconducting materials

LETTER

High upper critical field (120 T) with small anisotropy of highly hydrogen-substituted SmFeAsO epitaxial film

Kota Hanzawa, Jumpei Matsumoto, Soshi Iimura, Yoshimitsu Kohama, Hidenori Hiramatsu, and Hideo Hosono

Phys. Rev. Materials 6, L111801 (2022) - Published 16 November, 2022

ARTICLES

Crystal growth, crystallization, and kinetics

High-fidelity simulations and data-driven insights on rate-governing phases in duplex and triplex systems during isotropic normal grain growth

P. G. Kubendran Amos, Arnd Koeppe, Ramanathan Perumal, and Britta Nestler

Phys. Rev. Materials 6, 113401 (2022) - Published 17 November, 2022

Temperature-dependent perpendicular anisotropy and Gilbert damping of $L 1_{0} − FePd$ films: Role of noble-metal buffer layers

Dingbin Huang, Deyuan Lyu, Xinjun Wang, Michael B. Katz, Delin Zhang, Jian-Ping Wang, Daniel B. Gopman, and Xiaojia Wang

Phys. Rev. Materials 6, 113402 (2022) - Published 23 November, 2022

Structural and mechanical properties

Influence of anharmonicity on the negative thermal expansion of $α − Sn$

Paweł T. Jochym, Reinhard K. Kremer, Jan Łażewski, Andrzej Ptok, Przemysław Piekarz, Eva Brücher, and Andrzej M. Oleś

Phys. Rev. Materials 6, 113601 (2022) - Published 2 November, 2022

Theoretical antiferromagnetism of ordered face-centered cubic Cr-Ni alloys

Flynn Walsh, Robert O. Ritchie, and Mark Asta

Phys. Rev. Materials 6, 113602 (2022) - Published 22 November, 2022

Classical and machine learning interatomic potentials for BCC vanadium

Rui Wang, Xiaoxiao Ma, Linfeng Zhang, Han Wang, David J. Srolovitz, Tongqi Wen, and Zhaoxuan Wu

Phys. Rev. Materials 6, 113603 (2022) - Published 23 November, 2022

Development of new methods for materials

Compositional engineering of perovskites with machine learning

Jarno Laakso, Milica Todorović, Jingrui Li, Guo-Xu Zhang, and Patrick Rinke

Phys. Rev. Materials 6, 113801 (2022) - Published 7 November, 2022

Ab initio construction of full phase diagram of MgO-CaO eutectic system using neural network interatomic potentials

Kyeongpung Lee, Yutack Park, and Seungwu Han

Phys. Rev. Materials 6, 113802 (2022) - Published 21 November, 2022

Machine learning surrogate models for strain-dependent vibrational properties and migration rates of point defects

Clovis Lapointe, Thomas D. Swinburne, Laurent Proville, Charlotte S. Becquart, Normand Mousseau, and Mihai-Cosmin Marinica

Phys. Rev. Materials 6, 113803 (2022) - Published 29 November, 2022

Short-range order and phase stability of CrCoNi explored with machine learning potentials

Sheuly Ghosh, Vadim Sotskov, Alexander V. Shapeev, Jörg Neugebauer, and Fritz Körmann

Phys. Rev. Materials 6, 113804 (2022) - Published 30 November, 2022

Theory of thermal properties of magnetic materials with unknown entropy

Matthew Heine, Olle Hellman, and David Broido

Phys. Rev. Materials 6, 113805 (2022) - Published 30 November, 2022

Two-dimensional materials

First-principles study of the structural and electronic properties of BN-ring doped graphene

L. Caputo, V.-H. Nguyen, and J.-C. Charlier

Phys. Rev. Materials 6, 114001 (2022) - Published 1 November, 2022

Native defects in monolayer GaS and GaSe: Electrical properties and thermodynamic stability

Daniel Barragan-Yani, Jonathan M. Polfus, and Ludger Wirtz

Phys. Rev. Materials 6, 114002 (2022) - Published 17 November, 2022

Electronic and thermal signatures of phosphorene grain boundaries under uniaxial strain

Álvaro Rodríguez Méndez, Leonardo Medrano Sandonas, Arezoo Dianat, Rafael Gutierrez, and Gianaurelio Cuniberti

Phys. Rev. Materials 6, 114003 (2022) - Published 17 November, 2022

Topological and Dirac materials

Theoretical and experimental investigations on Mn doped ${Bi}_{2} {Se}_{3}$ topological insulator

Ravi Kumar, Soma Banik, Shashwati Sen, Shambhu Nath Jha, and Dibyendu Bhattacharyya

Phys. Rev. Materials 6, 114201 (2022) - Published 28 November, 2022

Creating and controlling Dirac fermions, Weyl fermions, and nodal lines in the magnetic antiperovskite ${Eu}_{3} PbO$

Moritz M. Hirschmann, Alexandra S. Gibbs, Fabio Orlandi, Dmitry Khalyavin, Pascal Manuel, Vahideh Abdolazimi, Alexander Yaresko, Jürgen Nuss, H. Takagi, Andreas P. Schnyder, and Andreas W. Rost

Phys. Rev. Materials 6, 114202 (2022) - Published 28 November, 2022

Electrical detection of domain evolution in magnetic Weyl semimetal ${Co}_{3} {Sn}_{2} S_{2}$ submicrometer-wide wire devices

Junichi Shiogai, Junya Ikeda, Kohei Fujiwara, Takeshi Seki, Koki Takanashi, and Atsushi Tsukazaki

Phys. Rev. Materials 6, 114203 (2022) - Published 30 November, 2022

Magnetic, ferroelectric, and multiferroic materials

Ab initio calculation of the Hubbard $U$ and Hund exchange $J$ in local moment magnets: The case of Mn-based full Heusler compounds

M. Tas, E. Şaşıoğlu, S. Blügel, I. Mertig, and I. Galanakis

Phys. Rev. Materials 6, 114401 (2022) - Published 2 November, 2022

Temperature-independent ferromagnetic resonance shift in Bi-doped YIG garnets through magnetic anisotropy tuning

Diane Gouéré, Hugo Merbouche, Aya El Kanj, Felix Kohl, Cécile Carrétéro, Isabella Boventer, Romain Lebrun, Paolo Bortolotti, Vincent Cros, Jamal Ben Youssef, and Abdelmadjid Anane

Phys. Rev. Materials 6, 114402 (2022) - Published 14 November, 2022

Dilution of the magnetic lattice in the Kitaev candidate $α − {RuCl}_{3}$ by ${Rh}^{3 +}$ doping

Gaël Bastien, Ekaterina Vinokurova, Moritz Lange, Kranthi Kumar Bestha, Laura T. Corredor Bohorquez, Gesine Kreutzer, Axel Lubk, Thomas Doert, Bernd Büchner, Anna Isaeva, and Anja U. B. Wolter

Phys. Rev. Materials 6, 114403 (2022) - Published 16 November, 2022

Impact of mixed anion ordered state on the magnetic ground states of $S = 1 / 2$ square-lattice quantum spin antiferromagnets, ${Sr}_{2} {NiO}_{3} Cl$ and ${Sr}_{2} {NiO}_{3} F$

Yoshihiro Tsujimoto, Jun Sugiyama, Masayuki Ochi, Kazuhiko Kuroki, Pascal Manuel, Dmitry D. Khalyavin, Izumi Umegaki, Martin Månsson, Daniel Andreica, Shigeo Hara, Takahiro Sakurai, Susumu Okubo, Hitoshi Ohta, Andrew T. Boothroyd, and Kazunari Yamaura

Phys. Rev. Materials 6, 114404 (2022) - Published 17 November, 2022

Single crystal growth and properties of the polar ferromagnet ${Mn}_{1.05} Bi$ with Kagome layers, huge magnetic anisotropy and slow spin dynamics

Quinn D. Gibson, Craig M. Robertson, Matthew S. Dyer, Marco Zanella, T. Wesley Surta, Luke M. Daniels, John B. Claridge, Jonathan Alaria, and Matthew J. Rosseinsky

Phys. Rev. Materials 6, 114405 (2022) - Published 18 November, 2022

Unusual first-order magnetic phase transition and large magnetocaloric effect in ${Nd}_{2} In$

Anis Biswas, Rajiv K. Chouhan, Alex Thayer, Yaroslav Mudryk, Ihor Z. Hlova, Oleksandr Dolotko, and Vitalij K. Pecharsky

Phys. Rev. Materials 6, 114406 (2022) - Published 21 November, 2022

Ab initio study of stable $3 d,$ $4 d, and 5 d$ transition-metal-based quaternary Heusler compounds

S. Nepal, R. Dhakal, I. Galanakis, S. M. Winter, R. P. Adhikari, and G. C. Kaphle

Phys. Rev. Materials 6, 114407 (2022) - Published 21 November, 2022

Birchite ${Cd}_{2} {Cu}_{2} {({PO}_{4})}_{2} {SO}_{4} \cdot 5 H_{2} O$ as a model antiferromagnetic spin-1/2 Heisenberg $J_{1} − J_{2}$ chain

Masayoshi Fujihala, Harald O. Jeschke, Katsuhiro Morita, Tomohiko Kuwai, Akihiro Koda, Hirotaka Okabe, Akira Matsuo, Koichi Kindo, and Setsuo Mitsuda

Phys. Rev. Materials 6, 114408 (2022) - Published 29 November, 2022

Semiconducting materials

Ground-state structures, electronic structure, transport properties and optical properties of Ca-based anti-Ruddlesden-Popper phase oxide perovskites

Dan Han, Mao-Hua Du, Menglin Huang, Shizhe Wang, Gang Tang, Thomas Bein, and Hubert Ebert

Phys. Rev. Materials 6, 114601 (2022) - Published 7 November, 2022

Engineering coexistence between free and trapped carriers via extrinsic polarons

Shuaishuai Yuan and Kirk H. Bevan

Phys. Rev. Materials 6, 114602 (2022) - Published 28 November, 2022

Enhancement of excitonic and defect-related luminescence in neutron transmutation doped $β − {Ga}_{2} O_{3}$

Curtis P. Irvine, Attila Stopic, Mika T. Westerhausen, Matthew R. Phillips, and Cuong Ton-That

Phys. Rev. Materials 6, 114603 (2022) - Published 30 November, 2022

Atomic-scale characterization of single and double layers of InAs and InAlAs Stranski-Krastanov quantum dots

Raja Sekhar Reddy Gajjela, Ahmad Alzeidan, Victor M. O. Curbelo, Alain A. Quivy, and Paul M. Koenraad

Phys. Rev. Materials 6, 114604 (2022) - Published 30 November, 2022

Superconducting materials

Metastable phase of ${UTe}_{2}$ formed under high pressure above 5 GPa

Larissa Q. Huston, Dmitry Y. Popov, Ashley Weiland, Mitchell M. Bordelon, Priscila F. S. Rosa, Richard L. Rowland, II, Brian L. Scott, Guoyin Shen, Changyong Park, Eric K. Moss, S. M. Thomas, J. D. Thompson, Blake T. Sturtevant, and Eric D. Bauer

Phys. Rev. Materials 6, 114801 (2022) - Published 7 November, 2022

Prediction of quaternary hydrides based on densest ternary sphere packings

Ryotaro Koshoji, Masahiro Fukuda, Mitsuaki Kawamura, and Taisuke Ozaki

Phys. Rev. Materials 6, 114802 (2022) - Published 7 November, 2022

Other electronic materials

Complex dynamics in low electron density lithium ammonia solutions. Interacting modes revealed by comparing neutron and x-ray inelastic scattering

Francesco Sacchetti, Franz Demmel, Eleonora Guarini, and Caterina Petrillo

Phys. Rev. Materials 6, 115001 (2022) - Published 8 November, 2022

Onset of vacancy-mediated high activation energy leads to large ionic conductivity in two-dimensional layered ${Cs}_{2} {PbI}_{2} {Cl}_{2}$ Ruddlesden-Popper halide perovskite

Nisha Hiralal Makani, Aditi Sahoo, Pulak Pal, Tufan Paul, Lokesh Singh Tanwar, Manoj Singh, Aswini Ghosh, and Rupak Banerjee

Phys. Rev. Materials 6, 115002 (2022) - Published 9 November, 2022

Clamping effect on temperature-induced valence transition in epitaxial ${EuPd}_{2} {Si}_{2}$ thin films grown on MgO(001)

Sebastian Kölsch, Alfons Schuck, Michael Huth, Olena Fedchenko, Dmitry Vasilyev, Sergeij Chernov, Olena Tkach, Hans-Joachim Elmers, Gerd Schönhense, Christoph Schlüter, Thiago R. F. Peixoto, Andrii Gloskowski, and Cornelius Krellner

Phys. Rev. Materials 6, 115003 (2022) - Published 10 November, 2022

Thermal properties of the metallic delafossite $PdCo O_{2}$ : A combined experimental and first-principles study

Yi Zhang (張易), Amartyajyoti Saha, Fred Tutt, Vipul Chaturvedi, Bryan Voigt, William Moore, Javier Garcia-Barriocanal, Turan Birol, and Chris Leighton

Phys. Rev. Materials 6, 115004 (2022) - Published 18 November, 2022

Metamaterials, optical, photonic, and plasmonic materials

Electronic structure, vibrational properties, and optical spectra of two- and three-dimensional hexagonal InSe: Layer-dependent ab initio calculations

Mousa Bejani, Olivia Pulci, Naser Karimi, Elena Cannuccia, and Friedhelm Bechstedt

Phys. Rev. Materials 6, 115201 (2022) - Published 7 November, 2022

Misfit-generated structural and optical anisotropies of the natural ${MoS}_{2} − PbS$ van der Waals heterostructure merelaniite

Luca Bindi, Arindam Dasgupta, Pinaki Mukherjee, Jie Gao, Xiaodong Yang, and John A. Jaszczak

Phys. Rev. Materials 6, 115202 (2022) - Published 10 November, 2022

EDITORS' SUGGESTION

Curvature as an external field in mechanical antiferromagnets

Abigail Plummer, Paul Z. Hanakata, and David R. Nelson

Phys. Rev. Materials 6, 115203 (2022) - Published 16 November, 2022

Materials for energy harvesting, storage, and generation

First-principles investigation of phase stability in layered ${Na}_{x} {CrO}_{2}$

Jonas L. Kaufman and Anton Van der Ven

Phys. Rev. Materials 6, 115401 (2022) - Published 1 November, 2022

Optical phonons and magnetoelastic coupling in the ionic conductor ${AgCrSe}_{2}$

Jim Groefsema, Xuanbo Feng (馮翾博), Corentin Morice, Yingkai Huang, and Erik van Heumen

Phys. Rev. Materials 6, 115402 (2022) - Published 3 November, 2022

Correlation of structure and ionic-conductivity in phosphate glass using MAS-NMR and impedance spectroscopy: Influence of sodium salt

Indrajeet Mandal, Shweta R. Keshri, Lekhan Lodhi, Krishna K. Dey, Manasi Ghosh, Aswini Ghosh, and Amarnath R. Allu

Phys. Rev. Materials 6, 115403 (2022) - Published 9 November, 2022

Soft, molecular, and amorphous materials

Machine-learning-based prediction of first-principles XANES spectra for amorphous materials

Haruki Hirai, Takumi Iizawa, Tomoyuki Tamura, Masayuki Karasuyama, Ryo Kobayashi, and Takakazu Hirose

Phys. Rev. Materials 6, 115601 (2022) - Published 17 November, 2022

Theoretical model for prediction of high-strength metallic glasses

Nicolas Argibay and Michael Chandross

Phys. Rev. Materials 6, 115602 (2022) - Published 22 November, 2022

Materials for catalysis and electrochemistry

Growing borophene on metal substrates: A theoretical study of the role of oxygen on Al(111)

Mandana Safari, Erik Vesselli, Stefano de Gironcoli, and Stefano Baroni

Phys. Rev. Materials 6, 115801 (2022) - Published 29 November, 2022

Nanomaterials

Stability of and conduction in single-walled ${Si}_{2} BN$ nanotubes

Deobrat Singh, Vivekanand Shukla, Nabil Khossossi, Per Hyldgaard, and Rajeev Ahuja

Phys. Rev. Materials 6, 116001 (2022) - Published 2 November, 2022

How nanoporous silicon-polypyrrole hybrids flex their muscles in aqueous electrolytes: In operando high-resolution x-ray diffraction and electron tomography-based micromechanical computer simulations

Manuel Brinker, Marc Thelen, Manfred May, Dagmar Rings, Tobias Krekeler, Pirmin Lakner, Thomas F. Keller, Florian Bertram, Norbert Huber, and Patrick Huber

Phys. Rev. Materials 6, 116002 (2022) - Published 28 November, 2022

Materials for Quantum Technologies

THz-induced activation of hidden states in rare-earth-doped ${BiFeO}_{3}$ solid solutions

Sergey Prosandeev and Laurent Bellaiche

Phys. Rev. Materials 6, 116201 (2022) - Published 14 November, 2022