Volume 6, Issue 2

February 2022

Browse Issues:

HIGHLIGHTED ARTICLES

EDITORS' SUGGESTION

Electrical control of orbital and vibrational interlayer coupling in bi- and trilayer $2 H − {MoS}_{2}$

J. Klein, J. Wierzbowski, P. Soubelet, T. Brumme, L. Maschio, A. Kuc, K. Müller, A. V. Stier, and J. J. Finley

Phys. Rev. Materials 6, 024002 (2022) - Published 7 February, 2022

Understanding and controlling interlayer hybridization in layered van der Waals materials is an important prerequisite for developing efficient and highly tunable spin- and valleytronic devices.Here, the authors spectroscopically investigate the vibrational and orbital coupling between layers for the intricate case of bilayer and trilayer MoS $_{2}$ . The application of an external electric field manifests itself in field-activated phonon modes along with strongly tunable circular dichroism in both bilayer and trilayer MoS $_{2}$ . First-principles calculations in combination with rate equation modeling suggest that interlayer charge transfer via the Q point dominates the electron population reflected in the tunable circular dichroism. This work contributes to the understanding of the complex interplay between crystal symmetry and interlayer charge transfer in van der Waals materials.

EDITORS' SUGGESTION

Predicting magnetic anisotropy energies using site-specific spin-orbit coupling energies and machine learning: Application to iron-cobalt nitrides

Timothy Liao, Weiyi Xia, Masahiro Sakurai, Renhai Wang, Chao Zhang, Huaijun Sun, Kai-Ming Ho, Cai-Zhuang Wang, and James R. Chelikowsky

Phys. Rev. Materials 6, 024402 (2022) - Published 7 February, 2022

The authors present a promising machine learning model, which focuses on site-magnetic-properties for rapid screening in materials design and accelerates computational screening of candidate materials that possess high magnetizations and large magnetic anisotropy energies.

EDITORS' SUGGESTION

Spatial extent of the Dzyaloshinskii-Moriya interaction at metallic interfaces

William Legrand, Yanis Sassi, Fernando Ajejas, Sophie Collin, Laura Bocher, Hongying Jia, Markus Hoffmann, Bernd Zimmermann, Stefan Blügel, Nicolas Reyren, Vincent Cros, and André Thiaville

Phys. Rev. Materials 6, 024408 (2022) - Published 23 February, 2022

Inversion-asymmetric stacks of metallic magnetic layers have often been exploited to control the chiral noncollinear ordering of their magnetic moments. Here, the authors investigate the interfacial aspects of the Dzyaloshinskii-Moriya interaction, giving rise to this chiral magnetic ordering, and quantify its contributions to within a couple atomic layers. This observation is further supported by first-principles calculations. The confirmation of the short spatial extent of the interfacial DMI is expected to enable the synthesis of dense magnetic multilayers and to offer further possibilities for engineering their spintronic properties.

LETTERS

Magnetic, ferroelectric, and multiferroic materials

LETTER

Quantum paramagnetism in the hyperhoneycomb Kitaev magnet $β − {ZnIrO}_{3}$

Yuya Haraguchi, Akira Matsuo, Koichi Kindo, and Hiroko Aruga Katori

Phys. Rev. Materials 6, L021401 (2022) - Published 7 February, 2022

Nanomaterials

LETTER

Anisotropic temperature distribution in carbon nanotube bundles determined using two types of phase transitions of nanoparticles

Hiromu Hamasaki, Takumi Kawase, and Kaori Hirahara

Phys. Rev. Materials 6, L023001 (2022) - Published 16 February, 2022

ARTICLES

Crystal growth, crystallization, and kinetics

Phase-field modeling of the morphological evolution of ringlike structures during growth: Thermodynamics, kinetics, and template effects

Marcello De Donno, Marco Albani, Roberto Bergamaschini, and Francesco Montalenti

Phys. Rev. Materials 6, 023401 (2022) - Published 11 February, 2022

High-pressure ${Na}_{3} {(N_{2})}_{4},$ ${Ca}_{3} {(N_{2})}_{4},$ ${Sr}_{3} {(N_{2})}_{4},$ and $Ba {(N_{2})}_{3}$ featuring nitrogen dimers with noninteger charges and anion-driven metallicity

Dominique Laniel, Bjoern Winkler, Timofey Fedotenko, Alena Aslandukova, Andrey Aslandukov, Sebastian Vogel, Thomas Meier, Maxim Bykov, Stella Chariton, Konstantin Glazyrin, Victor Milman, Vitali Prakapenka, Wolfgang Schnick, Leonid Dubrovinsky, and Natalia Dubrovinskaia

Phys. Rev. Materials 6, 023402 (2022) - Published 14 February, 2022

Structural and mechanical properties

Morphological evolution of grain boundaries under lateral strains

Ming-Wei Liu, Mogadalai P. Gururajan, and Kuo-An Wu

Phys. Rev. Materials 6, 023601 (2022) - Published 11 February, 2022

Machine learning reveals strain-rate-dependent predictability of discrete dislocation plasticity

Marcin Mińkowski, David Kurunczi-Papp, and Lasse Laurson

Phys. Rev. Materials 6, 023602 (2022) - Published 16 February, 2022

Ab initio investigations of point and complex defect structures in B2-FeAl

Halil İbrahim Sözen, Eduardo Mendive-Tapia, Tilmann Hickel, and Jörg Neugebauer

Phys. Rev. Materials 6, 023603 (2022) - Published 28 February, 2022

Solubility and segregation of B in paramagnetic fcc Fe

Shuang He, Daniel Scheiber, Tobias Jechtl, Franco Moitzi, Oleg Peil, Lorenz Romaner, Sabine Zamberger, Erwin Povoden-Karadeniz, Vsevolod Razumovskiy, and Andrei V. Ruban

Phys. Rev. Materials 6, 023604 (2022) - Published 28 February, 2022

Development of new methods for materials

Crystal morphing: Structural interpolation including crystal invariances

Junpei Oba and Seiji Kajita

Phys. Rev. Materials 6, 023801 (2022) - Published 8 February, 2022

Automatic exhaustive calculations of large material space by Korringa-Kohn-Rostoker coherent potential approximation method applied to equiatomic quaternary high entropy alloys

T. Fukushima, H. Akai, T. Chikyow, and H. Kino

Phys. Rev. Materials 6, 023802 (2022) - Published 17 February, 2022

Understanding the role of anharmonic phonons in diffusion of bcc metals

Seyyedfaridoddin Fattahpour, Ali Davariashtiyani, and Sara Kadkhodaei

Phys. Rev. Materials 6, 023803 (2022) - Published 28 February, 2022

Two-dimensional materials

Exploring the heavy transition metal trihalide family: Two-dimensional magnetic materials with tunable band gap, huge magnetic anisotropy, and high-temperature magnetic ordering

Renhao Deng, Hong Cui, Baogui Li, Huan Tang, Ying Chen, Hong Chen, and Hongkuan Yuan

Phys. Rev. Materials 6, 024001 (2022) - Published 1 February, 2022

EDITORS' SUGGESTION

Electrical control of orbital and vibrational interlayer coupling in bi- and trilayer $2 H − {MoS}_{2}$

J. Klein, J. Wierzbowski, P. Soubelet, T. Brumme, L. Maschio, A. Kuc, K. Müller, A. V. Stier, and J. J. Finley

Phys. Rev. Materials 6, 024002 (2022) - Published 7 February, 2022

Nonlinear intensity dependence of photogalvanics and photoconductance induced by terahertz laser radiation in twisted bilayer graphene close to magic angle

S. Hubmann, P. Soul, G. Di Battista, M. Hild, K. Watanabe, T. Taniguchi, D. K. Efetov, and S. D. Ganichev

Phys. Rev. Materials 6, 024003 (2022) - Published 8 February, 2022

Structural and energetic properties of vacancy defects in MXene surfaces

José D. Gouveia and José R. B. Gomes

Phys. Rev. Materials 6, 024004 (2022) - Published 28 February, 2022

Topological and Dirac materials

First-principles study of magnetic states and the anomalous Hall conductivity of $M {Nb}_{3} S_{6}$ $(M = Co, Fe, Mn, and Ni)$

Hyowon Park, Olle Heinonen, and Ivar Martin

Phys. Rev. Materials 6, 024201 (2022) - Published 10 February, 2022

Self-consistent analysis of doping effect for magnetic ordering in stacked-kagome Weyl system

Akihiro Ozawa and Kentaro Nomura

Phys. Rev. Materials 6, 024202 (2022) - Published 22 February, 2022

Challenges to magnetic doping of thin films of the Dirac semimetal ${Cd}_{3} {As}_{2}$

Run Xiao, Jacob T. Held, Jeffrey Rable, Supriya Ghosh, Ke Wang, K. Andre Mkhoyan, and Nitin Samarth

Phys. Rev. Materials 6, 024203 (2022) - Published 22 February, 2022

Magnetic, ferroelectric, and multiferroic materials

Electronic phase separation in the hexagonal perovskite ${Ba}_{3} {SrMo}_{2} O_{9}$

S. Simpson, S. Fop, H. A. Hopper, G. B. G. Stenning, C. Ritter, and A. C. Mclaughlin

Phys. Rev. Materials 6, 024401 (2022) - Published 3 February, 2022

EDITORS' SUGGESTION

Predicting magnetic anisotropy energies using site-specific spin-orbit coupling energies and machine learning: Application to iron-cobalt nitrides

Timothy Liao, Weiyi Xia, Masahiro Sakurai, Renhai Wang, Chao Zhang, Huaijun Sun, Kai-Ming Ho, Cai-Zhuang Wang, and James R. Chelikowsky

Phys. Rev. Materials 6, 024402 (2022) - Published 7 February, 2022

Polarized neutron reflectometry characterization of interfacial magnetism in an FePt/FeRh exchange spring

W. Griggs, C. Bull, C. W. Barton, R. A. Griffiths, A. J. Caruana, C. J. Kinane, P. W. Nutter, and T. Thomson

Phys. Rev. Materials 6, 024403 (2022) - Published 9 February, 2022

Electric-field-induced epitaxial breakdown and emergent magnetoresistance due to strong oxygen reduction in Ca-doped ${BiFeO}_{3}$

Heung-Sik Park, Ji Soo Lim, Jeonghun Suh, and Chan-Ho Yang

Phys. Rev. Materials 6, 024404 (2022) - Published 14 February, 2022

Magnetic ground states of a model for $M {Nb}_{3} S_{6}$ $(M = Co, Fe, Ni)$

O. Heinonen, R. A. Heinonen, and H. Park

Phys. Rev. Materials 6, 024405 (2022) - Published 14 February, 2022

Temperature dependence of the Gilbert damping of ${La}_{0.7} {Sr}_{0.3} {MnO}_{3}$ thin films

Victor Haspot, Paul Noël, Jean-Philippe Attané, Laurent Vila, Manuel Bibes, Abdelmadjid Anane, and Agnès Barthélémy

Phys. Rev. Materials 6, 024406 (2022) - Published 22 February, 2022

Comparative study of the structural and magnetic properties of ${Mn}_{1 / 3} {NbS}_{2}$ and ${Cr}_{1 / 3} {NbS}_{2}$

A. E. Hall, J. C. Loudon, P. A. Midgley, A. C. Twitchett-Harrison, S. J. R. Holt, D. A. Mayoh, J. P. Tidey, Y. Han, M. R. Lees, and G. Balakrishnan

Phys. Rev. Materials 6, 024407 (2022) - Published 23 February, 2022

EDITORS' SUGGESTION

Spatial extent of the Dzyaloshinskii-Moriya interaction at metallic interfaces

William Legrand, Yanis Sassi, Fernando Ajejas, Sophie Collin, Laura Bocher, Hongying Jia, Markus Hoffmann, Bernd Zimmermann, Stefan Blügel, Nicolas Reyren, Vincent Cros, and André Thiaville

Phys. Rev. Materials 6, 024408 (2022) - Published 23 February, 2022

Vibrational properties of ${SrVO}_{2} H$ with large spin-phonon coupling

Rasmus Lavén, Pedro Ivo R. Moraes, Michael Sannemo Targama, Maths Karlsson, Alexandre A. Leitão, Paulo H. B. Brant Carvalho, Stewart F. Parker, Ulrich Häussermann, and Olga Yu. Vekilova

Phys. Rev. Materials 6, 024409 (2022) - Published 28 February, 2022

Semiconducting materials

Distinguishing spin pumping from spin rectification in lateral spin pumping device architectures based on doped organic semiconductors

Piotr Skalski, Olga Zadvorna, Deepak Venkateshvaran, and Henning Sirringhaus

Phys. Rev. Materials 6, 024601 (2022) - Published 24 February, 2022

Te-doped selective-area grown InAs nanowires for superconducting hybrid devices

Pujitha Perla, Anton Faustmann, Sebastian Kölling, Patrick Zellekens, Russell Deacon, H. Aruni Fonseka, Jonas Kölzer, Yuki Sato, Ana M. Sanchez, Oussama Moutanabbir, Koji Ishibashi, Detlev Grützmacher, Mihail Ion Lepsa, and Thomas Schäpers

Phys. Rev. Materials 6, 024602 (2022) - Published 24 February, 2022

Direct comparison of three-terminal and four-terminal Hanle effects in the persistent photoconductor ${Al}_{0.3} {Ga}_{0.7} As : Si$

Joon-Il Kim, Tianhan Liu, Konstantinos Kountouriotis, Jun Lu, Xuezhe Yu, Yuwaraj Adhikari, Stephan von Molnár, Jianhua Zhao, and Peng Xiong

Phys. Rev. Materials 6, 024603 (2022) - Published 25 February, 2022

Superconducting materials

Structural and superconducting properties of ultrathin Ir films on Nb(110)

Philip Beck, Lucas Schneider, Lydia Bachmann, Jens Wiebe, and Roland Wiesendanger

Phys. Rev. Materials 6, 024801 (2022) - Published 10 February, 2022

Imaging coherent phonons and precursor dynamics in LaFeAsO with 4D ultrafast electron microscopy

Ryan A. Gnabasik, Pranav K. Suri, Jialiang Chen, and David J. Flannigan

Phys. Rev. Materials 6, 024802 (2022) - Published 22 February, 2022

High-temperature multigap superconductivity in two-dimensional metal borides

Cem Sevik, Jonas Bekaert, Mikhail Petrov, and Milorad V. Milošević

Phys. Rev. Materials 6, 024803 (2022) - Published 28 February, 2022

Other electronic materials

Electronic, adsorption, and hydration structures of water-contained Na-montmorillonite and Na-beidellite through the first-principles method combined with the classical solution theory

Satoshi Hagiwara, Yasunobu Ando, Yuta Goto, Susumu Shinoki, and Minoru Otani

Phys. Rev. Materials 6, 025001 (2022) - Published 28 February, 2022

Metamaterials, optical, photonic, and plasmonic materials

Tunable optical and plasmonic response of Au nanoparticles embedded in Ta-doped ${TiO}_{2}$ transparent conducting films

Cristina Mancarella, Maria Sygletou, Beatrice R. Bricchi, Francesco Bisio, and Andrea Li Bassi

Phys. Rev. Materials 6, 025201 (2022) - Published 11 February, 2022

Materials for energy harvesting, storage, and generation

First-principles simulations of Li boracites ${Li}_{4} B_{7} O_{12} Cl$ and ${Li}_{5} B_{7} O_{12.5} Cl$

Yan Li and N. A. W. Holzwarth

Phys. Rev. Materials 6, 025401 (2022) - Published 7 February, 2022

Impact of local arrangement of Fe and Ni on the phase stability and magnetocrystalline anisotropy in Fe-Ni-Al Heusler alloys

Vladimir V. Sokolovskiy, Olga N. Miroshkina, Vasiliy D. Buchelnikov, and Markus E. Gruner

Phys. Rev. Materials 6, 025402 (2022) - Published 9 February, 2022

Modification of electronic and thermoelectric properties of InSe/GaSe superlattices by strain engineering

Wilfredo Ibarra-Hernández, A. C. Garcia-Castro, Alejandro Bautista-Hernández, Martin Salazar-Villanueva, Andrés Cantarero, and Aldo H. Romero

Phys. Rev. Materials 6, 025403 (2022) - Published 11 February, 2022

Defect formation in Yb-doped ${CsPbCl}_{3}$ from first principles with implications for quantum cutting

David E. Sommer, Daniel R. Gamelin, and Scott T. Dunham

Phys. Rev. Materials 6, 025404 (2022) - Published 22 February, 2022

Soft, molecular, and amorphous materials

Metallic networks and hydrogen compensation in highly nonstoichiometric amorphous ${In}_{2} O_{3 - x}$

J. E. Medvedeva, E. Caputa-Hatley, and I. Zhuravlev

Phys. Rev. Materials 6, 025601 (2022) - Published 1 February, 2022

Confinement highlights the different electrical transport mechanisms prevailing in conducting polymers

Sukanya Das, Anil Kumar, and K. S. Narayan

Phys. Rev. Materials 6, 025602 (2022) - Published 8 February, 2022

Characterization of void space, large-scale structure, and transport properties of maximally random jammed packings of superballs

Charles Emmett Maher, Frank H. Stillinger, and Salvatore Torquato

Phys. Rev. Materials 6, 025603 (2022) - Published 16 February, 2022

Materials for catalysis and electrochemistry

Effect of surface segregation on the oxidation resistance of ${Cu}_{3} Pt (100)$

Chaoran Li, Yaguang Zhu, Dongxiang Wu, Jorge Anibal Boscoboinik, and Guangwen Zhou

Phys. Rev. Materials 6, 025801 (2022) - Published 3 February, 2022

Nanomaterials

Surface termination dependence of electronic and optical properties in ${Ti}_{2} {CO}_{2}$ MXene monolayers

Zafer Kandemir, Engin Torun, Fulvio Paleari, Celal Yelgel, and Cem Sevik

Phys. Rev. Materials 6, 026001 (2022) - Published 18 February, 2022

ERRATA

Erratum: Energy scales in $4 f^{1}$ delafossite magnets: Crystal-field splittings larger than the strength of spin-orbit coupling in ${KCeO}_{2}$ [Phys. Rev. Materials 4, 124001 (2020)]

M. S. Eldeeb, T. Petersen, L. Hozoi, V. Yushankhai, and U. K. Rößler

Phys. Rev. Materials 6, 029901 (2022) - Published 8 February, 2022