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HIGHLIGHTED ARTICLES

Nearest-neighbor Kitaev exchange blocked by charge order in electron-doped αRuCl3

A. Koitzsch, C. Habenicht, E. Müller, M. Knupfer, B. Büchner, S. Kretschmer, M. Richter, J. van den Brink, F. Börrnert, D. Nowak, A. Isaeva, and Th. Doert

Phys. Rev. Materials 1, 052001(R) (2017) - Published 3 October, 2017

The long search for materials carrying quantum spin liquid states has recently led to α-RuCl3, a layered honeycomb Mott insulator with substantial spin-orbit coupling. Often, controlled doping of materials with strong 2D character generates new exotic properties as well as a better understanding of the parent compound. This paper shows that the intercalation compound K0.5RuCl3 sustains a peculiar charge disproportionation into formally Ru2+ and Ru3+. Every Ru3+ with one hole in the t2g shell is surrounded by Ru2+ where the t2g level is full and magnetically inert. Thus each type of Ru sites forms a triangular lattice and nearest-neighbor interactions of the original honeycomb are blocked.

Persistent three- and four-atom orbital molecules in the spinel AlV2O4

Alexander J. Browne, Simon A. J. Kimber, and J. Paul Attfield

Phys. Rev. Materials 1, 052003(R) (2017) - Published 31 October, 2017

Electronic instabilities in transition metal compounds can lead to ground states containing orbital molecules when direct metal-metal orbital interactions occur. The largest reported orbital molecules are V717+ heptamers that emerge below a 700 K charge ordering transition in the spinel AlV2O4. However, x-ray total scattering analysis shows that the apparent heptamers are actually pairs of spin-singlet V39+ trimers and V48+ tetramers, and that these orbital molecules persist to at least 1100 K although they become ‘hidden’ by disorder in the average cubic structure above the charge ordering transition.

Generalization of the binary structural phase field crystal model

Nathan Smith and Nikolas Provatas

Phys. Rev. Materials 1, 053407 (2017) - Published 31 October, 2017

Binary phase field crystal (PFC) models have been successful in describing a broad selection of phenomena in binary alloy materials: eutectic and dendritic solidification, the Kirkendall effect, clustering, solid state precipitation, and many more. In this paper, authors present improvements to the binary structural PFC model and show that these improvements allow us to model new material phase diagrams. They apply their improved model to study the kinetics of precipitation from a liquid solution where they observe a two-step nucleation pathway. This agrees with recent experimental observations in which spinodal decomposition precedes nucleation in solute-rich domains. They also find a phenomenon not previously described in the literature in which precipitate growth is accelerated in the presence of uncrystallized, solute-rich liquid domains.

Bragg-edge elastic strain tomography for in situ systems from energy-resolved neutron transmission imaging

J. N. Hendriks, A. W. T. Gregg, C. M. Wensrich, A. S. Tremsin, T. Shinohara, M. Meylan, E. H. Kisi, V. Luzin, and O. Kirsten

Phys. Rev. Materials 1, 053802 (2017) - Published 9 October, 2017

Strain tomography has the potential to dramatically transform the way in which experimental mechanics is carried out. In much the same way that regular computed tomography transformed medicine and other sciences, a full-field approach to measuring triaxial strain may have an impact across a range of areas. This paper details a practical demonstration of reconstructing a biaxial elastic strain fields from Bragg-edge neutron strain images in a nontrivial steel sample subject to in situ loading. This demonstration provides a basis for future efforts focussed on extending to three-dimensional strain fields, as well as a broader class of strain fields (e.g., residual strain).

RAPID COMMUNICATIONS

Magnetic, ferroelectric, and multiferroic materials

Tunable dimensional crossover and magnetocrystalline anisotropy in Fe2P-based alloys

I. A. Zhuravlev, V. P. Antropov, A. Vishina, M. van Schilfgaarde, and K. D. Belashchenko

Phys. Rev. Materials 1, 051401(R) (2017) - Published 11 October, 2017

Ferroelectric domain wall phonon polarizer

Miquel Royo, Carlos Escorihuela-Sayalero, Jorge Íñiguez, and Riccardo Rurali

Phys. Rev. Materials 1, 051402(R) (2017) - Published 31 October, 2017

Semiconducting materials

Quantum twin spectra in nanocrystalline silicon

Takahiro Matsumoto, Takashi Ohhara, Hidehiko Sugimoto, Stephen M. Bennington, and Susumu Ikeda

Phys. Rev. Materials 1, 051601(R) (2017) - Published 10 October, 2017

Other electronic materials

Nearest-neighbor Kitaev exchange blocked by charge order in electron-doped αRuCl3

A. Koitzsch, C. Habenicht, E. Müller, M. Knupfer, B. Büchner, S. Kretschmer, M. Richter, J. van den Brink, F. Börrnert, D. Nowak, A. Isaeva, and Th. Doert

Phys. Rev. Materials 1, 052001(R) (2017) - Published 3 October, 2017

The long search for materials carrying quantum spin liquid states has recently led to α-RuCl3, a layered honeycomb Mott insulator with substantial spin-orbit coupling. Often, controlled doping of materials with strong 2D character generates new exotic properties as well as a better understanding of the parent compound. This paper shows that the intercalation compound K0.5RuCl3 sustains a peculiar charge disproportionation into formally Ru2+ and Ru3+. Every Ru3+ with one hole in the t2g shell is surrounded by Ru2+ where the t2g level is full and magnetically inert. Thus each type of Ru sites forms a triangular lattice and nearest-neighbor interactions of the original honeycomb are blocked.

Scavenging of oxygen vacancies at modulation-doped oxide interfaces: Evidence from oxygen isotope tracing

Y. Z. Chen, M. Döbeli, E. Pomjakushina, Y. L. Gan, N. Pryds, and T. Lippert

Phys. Rev. Materials 1, 052002(R) (2017) - Published 25 October, 2017

Persistent three- and four-atom orbital molecules in the spinel AlV2O4

Alexander J. Browne, Simon A. J. Kimber, and J. Paul Attfield

Phys. Rev. Materials 1, 052003(R) (2017) - Published 31 October, 2017

Electronic instabilities in transition metal compounds can lead to ground states containing orbital molecules when direct metal-metal orbital interactions occur. The largest reported orbital molecules are V717+ heptamers that emerge below a 700 K charge ordering transition in the spinel AlV2O4. However, x-ray total scattering analysis shows that the apparent heptamers are actually pairs of spin-singlet V39+ trimers and V48+ tetramers, and that these orbital molecules persist to at least 1100 K although they become ‘hidden’ by disorder in the average cubic structure above the charge ordering transition.

Soft, molecular, and amorphous materials

Role of local assembly in the hierarchical crystallization of associating colloidal hard hemispheres

Qun-li Lei, Kunn Hadinoto, and Ran Ni

Phys. Rev. Materials 1, 052601(R) (2017) - Published 10 October, 2017

Fiber networks below the isostatic point: Fracture without stress concentration

Leyou Zhang, D. Zeb Rocklin, Leonard M. Sander, and Xiaoming Mao

Phys. Rev. Materials 1, 052602(R) (2017) - Published 18 October, 2017

ARTICLES

Crystal growth, crystallization, and kinetics

Thermal-induced formation of domain structures in CuO nanomaterials

Fan Cao, Shuangfeng Jia, He Zheng, Lulu Zhao, Huihui Liu, Lei Li, Ligong Zhao, Yongming Hu, Haoshuang Gu, and Jianbo Wang

Phys. Rev. Materials 1, 053401 (2017) - Published 6 October, 2017

Nucleation versus instability race in strained films

Kailang Liu, Isabelle Berbezier, Thomas David, Luc Favre, Antoine Ronda, Marco Abbarchi, Peter Voorhees, and Jean-Noël Aqua

Phys. Rev. Materials 1, 053402 (2017) - Published 9 October, 2017

Nucleation and growth kinetics for intercalated islands during deposition on layered materials with isolated pointlike surface defects

Yong Han, A. Lii-Rosales, Y. Zhou, C.-J. Wang, M. Kim, M. C. Tringides, C.-Z. Wang, P. A. Thiel, and James W. Evans

Phys. Rev. Materials 1, 053403 (2017) - Published 13 October, 2017

Polarity-driven oxygen vacancy formation in ultrathin LaNiO3 films on SrTiO3

I-Cheng Tung, Guangfu Luo, June Hyuk Lee, Seo Hyoung Chang, Jarrett Moyer, Hawoong Hong, Michael J. Bedzyk, Hua Zhou, Dane Morgan, Dillon D. Fong, and John W. Freeland

Phys. Rev. Materials 1, 053404 (2017) - Published 18 October, 2017

Irradiation-driven amorphous-to-glassy transition in quartz: The crucial role of the medium-range order in crystallization

N. M. Anoop Krishnan, Bu Wang, Yann Le Pape, Gaurav Sant, and Mathieu Bauchy

Phys. Rev. Materials 1, 053405 (2017) - Published 26 October, 2017

Intercalating cobalt between graphene and iridium (111): Spatially dependent kinetics from the edges

Sergio Vlaic, Nicolas Rougemaille, Amina Kimouche, Benito Santos Burgos, Andrea Locatelli, and Johann Coraux

Phys. Rev. Materials 1, 053406 (2017) - Published 27 October, 2017

Generalization of the binary structural phase field crystal model

Nathan Smith and Nikolas Provatas

Phys. Rev. Materials 1, 053407 (2017) - Published 31 October, 2017

Binary phase field crystal (PFC) models have been successful in describing a broad selection of phenomena in binary alloy materials: eutectic and dendritic solidification, the Kirkendall effect, clustering, solid state precipitation, and many more. In this paper, authors present improvements to the binary structural PFC model and show that these improvements allow us to model new material phase diagrams. They apply their improved model to study the kinetics of precipitation from a liquid solution where they observe a two-step nucleation pathway. This agrees with recent experimental observations in which spinodal decomposition precedes nucleation in solute-rich domains. They also find a phenomenon not previously described in the literature in which precipitate growth is accelerated in the presence of uncrystallized, solute-rich liquid domains.

Structural and mechanical properties

Landau theory and giant room-temperature barocaloric effect in MF3 metal trifluorides

A. Corrales-Salazar, R. T. Brierley, P. B. Littlewood, and G. G. Guzmán-Verri

Phys. Rev. Materials 1, 053601 (2017) - Published 17 October, 2017

Dissolution of carbon-vacancy complexes in Fe-C alloys

M. J. Konstantinović and L. Malerba

Phys. Rev. Materials 1, 053602 (2017) - Published 18 October, 2017

Molecular dynamics simulations of thermally activated edge dislocation unpinning from voids in α-Fe

J. Byggmästar, F. Granberg, and K. Nordlund

Phys. Rev. Materials 1, 053603 (2017) - Published 30 October, 2017

Neural network potential for Al-Mg-Si alloys

Ryo Kobayashi, Daniele Giofré, Till Junge, Michele Ceriotti, and William A. Curtin

Phys. Rev. Materials 1, 053604 (2017) - Published 30 October, 2017

Development of new methods for materials

Interatomic potential construction with self-learning and adaptive database

Kazutoshi Miwa and Hiroshi Ohno

Phys. Rev. Materials 1, 053801 (2017) - Published 2 October, 2017

Bragg-edge elastic strain tomography for in situ systems from energy-resolved neutron transmission imaging

J. N. Hendriks, A. W. T. Gregg, C. M. Wensrich, A. S. Tremsin, T. Shinohara, M. Meylan, E. H. Kisi, V. Luzin, and O. Kirsten

Phys. Rev. Materials 1, 053802 (2017) - Published 9 October, 2017

Strain tomography has the potential to dramatically transform the way in which experimental mechanics is carried out. In much the same way that regular computed tomography transformed medicine and other sciences, a full-field approach to measuring triaxial strain may have an impact across a range of areas. This paper details a practical demonstration of reconstructing a biaxial elastic strain fields from Bragg-edge neutron strain images in a nontrivial steel sample subject to in situ loading. This demonstration provides a basis for future efforts focussed on extending to three-dimensional strain fields, as well as a broader class of strain fields (e.g., residual strain).

Two-dimensional materials

Engineering of optical and electronic band gaps in transition metal dichalcogenide monolayers through external dielectric screening

Sven Borghardt, Jhih-Sian Tu, Florian Winkler, Jürgen Schubert, Willi Zander, Kristjan Leosson, and Beata E. Kardynał

Phys. Rev. Materials 1, 054001 (2017) - Published 4 October, 2017

Anisotropic charge density wave in layered 1TTiSe2

Qiao Qiao, Songsong Zhou, Jing Tao, Jin-Cheng Zheng, Lijun Wu, Samuel T. Ciocys, Maria Iavarone, David J. Srolovitz, Goran Karapetrov, and Yimei Zhu

Phys. Rev. Materials 1, 054002 (2017) - Published 4 October, 2017

Two-dimensional spin-orbit Dirac point in monolayer HfGeTe

Shan Guan, Ying Liu, Zhi-Ming Yu, Shan-Shan Wang, Yugui Yao, and Shengyuan A. Yang

Phys. Rev. Materials 1, 054003 (2017) - Published 11 October, 2017

Strain-induced band engineering in monolayer stanene on Sb(111)

Jian Gou, Longjuan Kong, Hui Li, Qing Zhong, Wenbin Li, Peng Cheng, Lan Chen, and Kehui Wu

Phys. Rev. Materials 1, 054004 (2017) - Published 24 October, 2017

Intercalated europium metal in epitaxial graphene on SiC

Nathaniel A. Anderson, Myron Hupalo, David Keavney, Michael C. Tringides, and David Vaknin

Phys. Rev. Materials 1, 054005 (2017) - Published 25 October, 2017

Effective model for the electronic and optical properties of stanene

Cuauhtémoc Salazar, Rodrigo A. Muniz, and J. E. Sipe

Phys. Rev. Materials 1, 054006 (2017) - Published 30 October, 2017

Topological and Dirac materials

Temperature dependence of the bulk Rashba splitting in the bismuth tellurohalides

Bartomeu Monserrat and David Vanderbilt

Phys. Rev. Materials 1, 054201 (2017) - Published 10 October, 2017

Thermoelectric properties of 3D topological insulator: Direct observation of topological surface and its gap opened states

Stephane Yu Matsushita, Khuong Kim Huynh, Harukazu Yoshino, Ngoc Han Tu, Yoichi Tanabe, and Katsumi Tanigaki

Phys. Rev. Materials 1, 054202 (2017) - Published 13 October, 2017

Electrostatic modulation of the electronic properties of Dirac semimetal Na3Bi thin films

Jack Hellerstedt, Indra Yudhistira, Mark T. Edmonds, Chang Liu, James Collins, Shaffique Adam, and Michael S. Fuhrer

Phys. Rev. Materials 1, 054203 (2017) - Published 30 October, 2017

Magnetic, ferroelectric, and multiferroic materials

Interplay between localization and magnetism in (Ga,Mn)As and (In,Mn)As

Ye Yuan, Chi Xu, René Hübner, Rafal Jakiela, Roman Böttger, Manfred Helm, Maciej Sawicki, Tomasz Dietl, and Shengqiang Zhou

Phys. Rev. Materials 1, 054401 (2017) - Published 3 October, 2017

Revealing the magnetic proximity effect in EuS/Al bilayers through superconducting tunneling spectroscopy

E. Strambini, V. N. Golovach, G. De Simoni, J. S. Moodera, F. S. Bergeret, and F. Giazotto

Phys. Rev. Materials 1, 054402 (2017) - Published 4 October, 2017

Ferromagnetic and insulating behavior of LaCoO3 films grown on a (001) SrTiO3 substrate: A simple ionic picture explained ab initio

Adolfo O. Fumega and V. Pardo

Phys. Rev. Materials 1, 054403 (2017) - Published 6 October, 2017

Frustrated ground state in the metallic Ising antiferromagnet Nd2Ni2In

G. Sala, S. Mašková, and M. B. Stone

Phys. Rev. Materials 1, 054404 (2017) - Published 6 October, 2017

Emergent magnetism from lithium freezing in lithium-doped boron nitride

Adam Berlie, John W. White, Mark Henderson, and Stephen Cottrell

Phys. Rev. Materials 1, 054405 (2017) - Published 10 October, 2017

Polaron optical absorption in congruent lithium niobate from time-dependent density-functional theory

Michael Friedrich, W. G. Schmidt, Arno Schindlmayr, and Simone Sanna

Phys. Rev. Materials 1, 054406 (2017) - Published 11 October, 2017

Semiconducting materials

Unifying first-principles theoretical predictions and experimental measurements of size effects in thermal transport in SiGe alloys

Samuel Huberman, Vazrik Chiloyan, Ryan A. Duncan, Lingping Zeng, Roger Jia, Alexei A. Maznev, Eugene A. Fitzgerald, Keith A. Nelson, and Gang Chen

Phys. Rev. Materials 1, 054601 (2017) - Published 5 October, 2017

Enhancing light absorption in organic semiconductor thin films by one-dimensional gold nanowire gratings

Dominik A. Gollmer, Christopher Lorch, Frank Schreiber, Dieter P. Kern, and Monika Fleischer

Phys. Rev. Materials 1, 054602 (2017) - Published 17 October, 2017

Quasiparticle energies and dielectric functions of diamond polytypes

Masahiro Sakurai, James R. Chelikowsky, Steven G. Louie, and Susumu Saito

Phys. Rev. Materials 1, 054603 (2017) - Published 25 October, 2017

Native interstitial defects in ZnGeN2

Dmitry Skachkov and Walter R. L. Lambrecht

Phys. Rev. Materials 1, 054604 (2017) - Published 27 October, 2017

Superconducting materials

Selective formation of apical oxygen vacancies in La2xSrxCuO4

Gideok Kim, Georg Christiani, Gennady Logvenov, Sungkyun Choi, Hun-Ho Kim, M. Minola, and B. Keimer

Phys. Rev. Materials 1, 054801 (2017) - Published 19 October, 2017

Other electronic materials

New stable ternary alkaline-earth metal Pb(II) oxides: Ca/Sr/BaPb2O3 and BaPbO2

Yuwei Li, Lijun Zhang, and David J. Singh

Phys. Rev. Materials 1, 055001 (2017) - Published 16 October, 2017

Si(775)-Au atomic chains: Geometry, optical properties, and spin order

Christian Braun, Conor Hogan, Sandhya Chandola, Norbert Esser, Simone Sanna, and Wolf Gero Schmidt

Phys. Rev. Materials 1, 055002 (2017) - Published 23 October, 2017

Metamaterials, optical, photonic, and plasmonic materials

Ionoluminescence properties of polystyrene-hosted fluorophore films induced by helium ions of energy 50–350 keV

Subha Chakraborty and Mengbing Huang

Phys. Rev. Materials 1, 055201 (2017) - Published 4 October, 2017

Materials for energy harvesting, storage, and generation

Elucidating the atomistic mechanisms underpinning plasticity in Li-Si nanostructures

Xin Yan, Afif Gouissem, Pradeep R. Guduru, and Pradeep Sharma

Phys. Rev. Materials 1, 055401 (2017) - Published 6 October, 2017

Ab initio piezoelectric properties of Al0.5Sc0.5N: Impact of alloy configuration on the d33,f piezoelectric strain coefficient

P. Daoust, P. Desjardins, R. A. Masut, V. Gosselin, and M. Côté

Phys. Rev. Materials 1, 055402 (2017) - Published 12 October, 2017

Role of anisotropy in determining stability of electrodeposition at solid-solid interfaces

Zeeshan Ahmad and Venkatasubramanian Viswanathan

Phys. Rev. Materials 1, 055403 (2017) - Published 24 October, 2017

Soft, molecular, and amorphous materials

Structural hierarchy as a key to complex phase selection in Al-Sm

Z. Ye, F. Zhang, Y. Sun, M. C. Nguyen, S. H. Zhou, L. Zhou, F. Meng, R. T. Ott, E. Park, M. F. Besser, M. J. Kramer, Z. J. Ding, M. I. Mendelev, C. Z. Wang, R. E. Napolitano, and K. M. Ho

Phys. Rev. Materials 1, 055601 (2017) - Published 12 October, 2017

Modeling the orientational and positional behavior of polyhedral nanoparticles at fluid-fluid interfaces

U. Gupta, T. Hanrath, and F. A. Escobedo

Phys. Rev. Materials 1, 055602 (2017) - Published 27 October, 2017

Effects of polydispersity on the glass transition dynamics of aqueous suspensions of soft spherical colloidal particles

Sanjay Kumar Behera, Debasish Saha, Paramesh Gadige, and Ranjini Bandyopadhyay

Phys. Rev. Materials 1, 055603 (2017) - Published 30 October, 2017

Displacement of polarons by vibrational modes in doped conjugated polymers

M. Anderson, C. Ramanan, C. Fontanesi, A. Frick, S. Surana, D. Cheyns, M. Furno, T. Keller, S. Allard, U. Scherf, D. Beljonne, G. D’Avino, E. von Hauff, and E. Da Como

Phys. Rev. Materials 1, 055604 (2017) - Published 30 October, 2017

Materials for catalysis and electrochemistry

Structural and electronic properties of copper-doped chalcogenide glasses

David M. Guzman and Alejandro Strachan

Phys. Rev. Materials 1, 055801 (2017) - Published 27 October, 2017

Nanomaterials

Collapsed carbon nanotubes as building blocks for high-performance thermal materials

Jihong Al-Ghalith, Hao Xu, and Traian Dumitrică

Phys. Rev. Materials 1, 056001 (2017) - Published 25 October, 2017

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