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EDITORIALS AND ANNOUNCEMENTS

Editorial: Promoting Inclusive and Respectful Communications

Michael Thoennessen

Phys. Rev. Materials 4, 110001 (2020) - Published 18 November, 2020

HIGHLIGHTED ARTICLES

Bi2Se3 thin films heteroepitaxially grown on αRuCl3

Joon Young Park, Janghyun Jo, Jennifer A. Sears, Young-June Kim, Miyoung Kim, Philip Kim, and Gyu-Chul Yi

Phys. Rev. Materials 4, 113404 (2020) - Published 24 November, 2020

Van der Waals heterostructures composed of topologically nontrivial materials are attractive platforms to explore a wide variety of unique materials properties and emergent quantum phenomena. The authors demonstrate molecular beam epitaxial growth of Bi2Se3 thin films on α-RuCl3 single crystal layers as a prototypical van der Waals heterostructure of a topological insulator and a quantum spin liquid. Their microstructural analysis shows the formation of commensurate supercells with a well-defined moire periodicity, enabled by van der Waals heteroepitaxy. They also investigate electrical transport properties of the heterostructure with temperature-dependent Hall measurements.

Development of a general-purpose machine-learning interatomic potential for aluminum by the physically informed neural network method

G. P. Purja Pun, V. Yamakov, J. Hickman, E. H. Glaessgen, and Y. Mishin

Phys. Rev. Materials 4, 113807 (2020) - Published 19 November, 2020

Interatomic potentials are the key components of large-scale atomistic simulations of materials. The recently proposed physically-informed neural network (PINN) method combines a high-dimensional regression implemented by an artificial neural network with a physics-based bond-order interatomic potential. Here, the authors develop a highly accurate and transferable PINN potential that reproduces a broad spectrum of physical properties of Al, ranging from lattice dynamics and defect energies to liquid structure and dynamic and the solid-liquid interface tension. The potential enables atomistic simulations of Al with nearly first-principles accuracy while being orders of magnitudes faster.

Low-symmetry two-dimensional BNP2 and C2SiS structures with high and anisotropic carrier mobilities

Shixin Song, Jie Guan, and David Tománek

Phys. Rev. Materials 4, 114004 (2020) - Published 9 November, 2020

Interesting semiconductors display a high ON/OFF ratio associated with a wide band gap, but their carrier mobilities in the ON-state are typically low. Other semiconductors display high carrier mobilities in the ON-state, but their ON/OFF ratio is undesirably low due to a narrower band gap. In this paper, the authors indicate that the trade-off between the ON/OFF ratio and carrier mobilities can be avoided. In selected 2D allotropes of BNP2 and C2SiS, which are thermally stable, they find a combination of high, anisotropic carrier mobility and wide band gap that is superior to comparable semiconductors.

Spatially correlated incommensurate lattice modulations in an atomically thin high-temperature Bi2.1Sr1.9CaCu2.0O8+y superconductor

Nicola Poccia, Shu Yang Frank Zhao, Hyobin Yoo, Xiaojing Huang, Hanfei Yan, Yong S. Chu, Ruidan Zhong, Genda Gu, Claudio Mazzoli, Kenji Watanabe, Takashi Taniguchi, Gaetano Campi, Valerii M. Vinokur, and Philip Kim

Phys. Rev. Materials 4, 114007 (2020) - Published 20 November, 2020

The authors present the first nanoscale imaging of X-ray diffraction in atomically thin superconducting Bi2.1Sr1.9CaCu2.0O8+δ single crystals, employing the scanning X-ray nanobeam 100 nanometers wide. By simultaneously mapping the lattice and superlattice peaks over the crystal, they find that while the lattice peak position remains constant over the scan area, the superlattices peaks vary in position, reflecting mesoscale inhomogeneities. Remarkably, while the two types of superlattice peaks are correlated in k-space position in the bulk, they become anti-correlated when the crystals become two-unit cells thick. Reducing dimensionality towards atomic limit changes the lattice strain locally allowing raising of the new mesoscopic patterns, which controls charge distribution and material electronic properties.

Discovering rare-earth-free magnetic materials through the development of a database

Masahiro Sakurai, Renhai Wang, Timothy Liao, Chao Zhang, Huaijun Sun, Yang Sun, Haidi Wang, Xin Zhao, Songyou Wang, Balamurugan Balasubramanian, Xiaoshan Xu, David J. Sellmyer, Vladimir Antropov, Jianhua Zhang, Cai-Zhuang Wang, Kai-Ming Ho, and James R. Chelikowsky

Phys. Rev. Materials 4, 114408 (2020) - Published 11 November, 2020

An open-access database specialized for magnetic compounds, as well as for magnetic clusters, is developed with a focus on magnets free from rare earths. Data-intensive methods are used to facilitate the theoretical and experimental design and discovery of new magnetic materials. The utility of the datasets for computational screening, machine-learning modeling, and experimental fabrication is discussed.

Anharmonic host-lattice dynamics enable fast ion conduction in superionic AgI

Thomas M. Brenner, Christian Gehrmann, Roman Korobko, Tsachi Livneh, David A. Egger, and Omer Yaffe

Phys. Rev. Materials 4, 115402 (2020) - Published 30 November, 2020

Solid-state ion conductors simultaneously display crystalline and fluidlike properties. This limits physical understanding of the fundamental mechanism of ion conduction. By analyzing THz-frequency Raman polarization-orientation measurements and \textit{ab initio} molecular dynamics computations, the authors devise a dynamic structural model that captures the simultaneous crystalline and fluid-like properties of the archetypal ion conductor α-AgI. The analysis demonstrates clear signatures of strongly anharmonic, relaxational motions in the I host lattice, and that these motions are coupled to mobile ion (Ag+) motion and diffusion.

RAPID COMMUNICATIONS

Topological and Dirac materials

Adsorption-controlled growth of MnTe(Bi2Te3)n by molecular beam epitaxy exhibiting stoichiometry-controlled magnetism

Jason Lapano, Lauren Nuckols, Alessandro R. Mazza, Yun-Yi Pai, Jie Zhang, Ben Lawrie, Rob G. Moore, Gyula Eres, Ho Nyung Lee, Mao-Hua Du, T. Zac Ward, Joon Sue Lee, William J. Weber, Yanwen Zhang, and Matthew Brahlek

Phys. Rev. Materials 4, 111201(R) (2020) - Published 11 November, 2020

Magnetic, ferroelectric, and multiferroic materials

Influence of the martensitic transformation kinetics on the magnetocaloric effect in Ni-Mn-In

L. Pfeuffer, T. Gottschall, T. Faske, A. Taubel, F. Scheibel, A. Y. Karpenkov, S. Ener, K. P. Skokov, and O. Gutfleisch

Phys. Rev. Materials 4, 111401(R) (2020) - Published 30 November, 2020

Other electronic materials

Electronic structure and small-hole polarons in YTiO3

Jin Yue, Nicholas F. Quackenbush, Iflah Laraib, Henry Carfagno, Sajna Hameed, Abhinav Prakash, Laxman R. Thoutam, James M. Ablett, Tien-Lin Lee, Martin Greven, Matthew F. Doty, Anderson Janotti, and Bharat Jalan

Phys. Rev. Materials 4, 112001(R) (2020) - Published 24 November, 2020

ARTICLES

Crystal growth, crystallization, and kinetics

Departures from local interfacial equilibrium during metal oxidation

Rohit Ramanathan and Peter W. Voorhees

Phys. Rev. Materials 4, 113401 (2020) - Published 2 November, 2020

Shuffling mode competition leads to directionally anisotropic mobility of faceted Σ11 boundaries in fcc metals

Megan J. McCarthy and Timothy J. Rupert

Phys. Rev. Materials 4, 113402 (2020) - Published 9 November, 2020

Mechanism of stacking fault formation in metal(100) heteroepitaxial growth

Indiras Khatri, Ehsan H. Sabbar, Yunsic Shim, and Jacques G. Amar

Phys. Rev. Materials 4, 113403 (2020) - Published 16 November, 2020

Bi2Se3 thin films heteroepitaxially grown on αRuCl3

Joon Young Park, Janghyun Jo, Jennifer A. Sears, Young-June Kim, Miyoung Kim, Philip Kim, and Gyu-Chul Yi

Phys. Rev. Materials 4, 113404 (2020) - Published 24 November, 2020

Van der Waals heterostructures composed of topologically nontrivial materials are attractive platforms to explore a wide variety of unique materials properties and emergent quantum phenomena. The authors demonstrate molecular beam epitaxial growth of Bi2Se3 thin films on α-RuCl3 single crystal layers as a prototypical van der Waals heterostructure of a topological insulator and a quantum spin liquid. Their microstructural analysis shows the formation of commensurate supercells with a well-defined moire periodicity, enabled by van der Waals heteroepitaxy. They also investigate electrical transport properties of the heterostructure with temperature-dependent Hall measurements.

Structural and mechanical properties

Effect of hydrogen on vacancy diffusion

Sebastián Echeverri Restrepo, Henry Lambert, and Anthony T. Paxton

Phys. Rev. Materials 4, 113601 (2020) - Published 4 November, 2020

Chemical bonding in metallic glasses from machine learning and crystal orbital Hamilton population

Ary R. Ferreira

Phys. Rev. Materials 4, 113603 (2020) - Published 9 November, 2020

Discovering hierarchies among intermetallic crystal structures

Sanjeev Krishna Kolli, Anirudh Raju Natarajan, John C. Thomas, Tresa M. Pollock, and Anton Van der Ven

Phys. Rev. Materials 4, 113604 (2020) - Published 10 November, 2020

First-principles investigations of the pressure-induced phase transformations and properties of crystalline and amorphous AlN

V. I. Ivashchenko, P. E. A. Turchi, R. V. Shevchenko, Leonid Gorb, and Jerzy Leszczynski

Phys. Rev. Materials 4, 113605 (2020) - Published 16 November, 2020

Understanding the effects of intercalated molecules on structural superlubric contacts

Yao Cheng and Ming Ma

Phys. Rev. Materials 4, 113606 (2020) - Published 17 November, 2020

Ternary hypervalent silicon hydrides via lithium at high pressure

Tianxiao Liang, Zihan Zhang, Xiaolei Feng, Haojun Jia, Chris J. Pickard, Simon A. T. Redfern, and Defang Duan

Phys. Rev. Materials 4, 113607 (2020) - Published 18 November, 2020

Temperature-dependent lattice dynamics in iridium

Duncan H. Moseley, Simon J. Thébaud, Lucas R. Lindsay, Yongqiang Cheng, Douglas L. Abernathy, Michael E. Manley, and Raphael P. Hermann

Phys. Rev. Materials 4, 113608 (2020) - Published 20 November, 2020

Predicting plasticity in disordered solids from structural indicators

D. Richard, M. Ozawa, S. Patinet, E. Stanifer, B. Shang, S. A. Ridout, B. Xu, G. Zhang, P. K. Morse, J.-L. Barrat, L. Berthier, M. L. Falk, P. Guan, A. J. Liu, K. Martens, S. Sastry, D. Vandembroucq, E. Lerner, and M. L. Manning

Phys. Rev. Materials 4, 113609 (2020) - Published 24 November, 2020

Switching friction at a manganite surface using electric fields

H. Schmidt, J.-O. Krisponeit, N. Weber, K. Samwer, and C. A. Volkert

Phys. Rev. Materials 4, 113610 (2020) - Published 25 November, 2020

High-pressure transformations in liquid rubidium

Simon Ayrinhac, Victor Naden Robinson, Frédéric Decremps, Michel Gauthier, Daniele Antonangeli, Sandro Scandolo, and Marc Morand

Phys. Rev. Materials 4, 113611 (2020) - Published 30 November, 2020

Development of new methods for materials

Combining DFT and CALPHAD for the development of on-lattice interaction models: The case of Fe-Ni system

Yimi Wang, Kangming Li, Frédéric Soisson, and Charlotte S. Becquart

Phys. Rev. Materials 4, 113801 (2020) - Published 3 November, 2020

Short-range order in face-centered cubic VCoNi alloys

Tatiana Kostiuchenko, Andrei V. Ruban, Jörg Neugebauer, Alexander Shapeev, and Fritz Körmann

Phys. Rev. Materials 4, 113802 (2020) - Published 4 November, 2020

Structure of disordered TiO2 phases from ab initio based deep neural network simulations

Marcos F. Calegari Andrade and Annabella Selloni

Phys. Rev. Materials 4, 113803 (2020) - Published 5 November, 2020

High-throughput study of the static dielectric constant at high temperatures in oxide and fluoride cubic perovskites

Ambroise van Roekeghem, Jesús Carrete, Stefano Curtarolo, and Natalio Mingo

Phys. Rev. Materials 4, 113804 (2020) - Published 13 November, 2020

Validating first-principles molecular dynamics calculations of oxide/water interfaces with x-ray reflectivity data

Katherine J. Harmon, Kendra Letchworth-Weaver, Alex P. Gaiduk, Federico Giberti, Francois Gygi, Maria K. Y. Chan, Paul Fenter, and Giulia Galli

Phys. Rev. Materials 4, 113805 (2020) - Published 16 November, 2020

Beyond two-center tight binding: Models for Mg and Zr

R. M. Fogarty, J. Smutna, M. R. Wenman, and A. P. Horsfield

Phys. Rev. Materials 4, 113806 (2020) - Published 16 November, 2020

Development of a general-purpose machine-learning interatomic potential for aluminum by the physically informed neural network method

G. P. Purja Pun, V. Yamakov, J. Hickman, E. H. Glaessgen, and Y. Mishin

Phys. Rev. Materials 4, 113807 (2020) - Published 19 November, 2020

Interatomic potentials are the key components of large-scale atomistic simulations of materials. The recently proposed physically-informed neural network (PINN) method combines a high-dimensional regression implemented by an artificial neural network with a physics-based bond-order interatomic potential. Here, the authors develop a highly accurate and transferable PINN potential that reproduces a broad spectrum of physical properties of Al, ranging from lattice dynamics and defect energies to liquid structure and dynamic and the solid-liquid interface tension. The potential enables atomistic simulations of Al with nearly first-principles accuracy while being orders of magnitudes faster.

Two-dimensional materials

Tailoring magnetism in self-intercalated Cr1+δTe2 epitaxial films

Y. Fujisawa, M. Pardo-Almanza, J. Garland, K. Yamagami, X. Zhu, X. Chen, K. Araki, T. Takeda, M. Kobayashi, Y. Takeda, C. H. Hsu, F. C. Chuang, R. Laskowski, K. H. Khoo, A. Soumyanarayanan, and Y. Okada

Phys. Rev. Materials 4, 114001 (2020) - Published 4 November, 2020

First-principles investigation of charged dopants and dopant-vacancy defect complexes in monolayer MoS2

Anne Marie Z. Tan, Christoph Freysoldt, and Richard G. Hennig

Phys. Rev. Materials 4, 114002 (2020) - Published 5 November, 2020

Tuning structural and electronic properties of two-dimensional aluminum monochalcogenides: Prediction of Janus Al2XX (X/X:O,S,Se,Te) monolayers

M. Demirtas, M. Jahangirzadeh Varjovi, M. M. Cicek, and E. Durgun

Phys. Rev. Materials 4, 114003 (2020) - Published 5 November, 2020

Low-symmetry two-dimensional BNP2 and C2SiS structures with high and anisotropic carrier mobilities

Shixin Song, Jie Guan, and David Tománek

Phys. Rev. Materials 4, 114004 (2020) - Published 9 November, 2020

Interesting semiconductors display a high ON/OFF ratio associated with a wide band gap, but their carrier mobilities in the ON-state are typically low. Other semiconductors display high carrier mobilities in the ON-state, but their ON/OFF ratio is undesirably low due to a narrower band gap. In this paper, the authors indicate that the trade-off between the ON/OFF ratio and carrier mobilities can be avoided. In selected 2D allotropes of BNP2 and C2SiS, which are thermally stable, they find a combination of high, anisotropic carrier mobility and wide band gap that is superior to comparable semiconductors.

Electronic structure of the high-mobility two-dimensional antiferromagnetic metal GdTe3

J. S. Liu, S. C. Huan, Z. H. Liu, W. L. Liu, Z. T. Liu, X. L. Lu, Z. Huang, Z. C. Jiang, X. Wang, N. Yu, Z. Q. Zou, Y. F. Guo, and D. W. Shen

Phys. Rev. Materials 4, 114005 (2020) - Published 12 November, 2020

Proximity-induced magnetization in graphene: Towards efficient spin gating

Mihovil Bosnar, Ivor Lončarić, P. Lazić, K. D. Belashchenko, and Igor Žutić

Phys. Rev. Materials 4, 114006 (2020) - Published 13 November, 2020

Spatially correlated incommensurate lattice modulations in an atomically thin high-temperature Bi2.1Sr1.9CaCu2.0O8+y superconductor

Nicola Poccia, Shu Yang Frank Zhao, Hyobin Yoo, Xiaojing Huang, Hanfei Yan, Yong S. Chu, Ruidan Zhong, Genda Gu, Claudio Mazzoli, Kenji Watanabe, Takashi Taniguchi, Gaetano Campi, Valerii M. Vinokur, and Philip Kim

Phys. Rev. Materials 4, 114007 (2020) - Published 20 November, 2020

The authors present the first nanoscale imaging of X-ray diffraction in atomically thin superconducting Bi2.1Sr1.9CaCu2.0O8+δ single crystals, employing the scanning X-ray nanobeam 100 nanometers wide. By simultaneously mapping the lattice and superlattice peaks over the crystal, they find that while the lattice peak position remains constant over the scan area, the superlattices peaks vary in position, reflecting mesoscale inhomogeneities. Remarkably, while the two types of superlattice peaks are correlated in k-space position in the bulk, they become anti-correlated when the crystals become two-unit cells thick. Reducing dimensionality towards atomic limit changes the lattice strain locally allowing raising of the new mesoscopic patterns, which controls charge distribution and material electronic properties.

Equilibration and filtering of quantum Hall edge states in few-layer black phosphorus

Jiawei Yang, Kangyu Wang, Shi Che, Zachary J. Tuchfeld, Kenji Watanabe, Takashi Taniguchi, Dmitry Shcherbakov, Seongphil Moon, Dmitry Smirnov, Ruoyu Chen, Marc Bockrath, and Chun Ning Lau

Phys. Rev. Materials 4, 114008 (2020) - Published 24 November, 2020

The chiral edge states in the quantum Hall regime in 2D materials propagate without dissipation, providing an attractive platform for electronic interactions, resistance standard and topological quantum computation. In particular, atomically thin black phosphorus is attractive due to its high electron mobility and a direct band gap that is tunable by electric field, layer and strain. This work investigates the interaction among the edge states in atomically thin BP devices by introducing regions with different doping levels. The authors observe gate-tunable filtering of edge state transmission, as well as full and selective equilibration of edge states at the interfaces.

Topological and Dirac materials

Nature of native atomic defects in ZrTe5 and their impact on the low-energy electronic structure

B. Salzmann, A. Pulkkinen, B. Hildebrand, T. Jaouen, S. N. Zhang, E. Martino, Q. Li, G. Gu, H. Berger, O. V. Yazyev, A. Akrap, and C. Monney

Phys. Rev. Materials 4, 114201 (2020) - Published 10 November, 2020

Intrinsic spin Hall effect in topological insulators: A first-principles study

S. M. Farzaneh and Shaloo Rakheja

Phys. Rev. Materials 4, 114202 (2020) - Published 18 November, 2020

Magnetic, ferroelectric, and multiferroic materials

Complex magnetic structure in Ba5Ru3O12 with isolated Ru3O12 trimer

T. Basu, F. Y. Wei, Q. Zhang, Y. Fang, and X. Ke

Phys. Rev. Materials 4, 114401 (2020) - Published 2 November, 2020

Molecular beam epitaxy of the half-Heusler antiferromagnet CuMnSb

L. Scheffler, K. Gas, S. Banik, M. Kamp, J. Knobel, H. Lin, C. Schumacher, C. Gould, M. Sawicki, J. Kleinlein, and L. W. Molenkamp

Phys. Rev. Materials 4, 114402 (2020) - Published 2 November, 2020

Experimentally correlating thermal hysteresis and phase compatibility in multifunctional Heusler alloys

A. A. Mendonça, L. Ghivelder, P. L. Bernardo, Hanlin Gu, R. D. James, L. F. Cohen, and A. M. Gomes

Phys. Rev. Materials 4, 114403 (2020) - Published 2 November, 2020

Influence of local lattice structure on magnetic properties in Y2Fe17 compounds

Jun-ichiro Inoue, Takuya Yoshioka, and Hiroki Tsuchiura

Phys. Rev. Materials 4, 114404 (2020) - Published 4 November, 2020

Unexpected dependence of the anomalous Hall angle on the Hall conductivity in amorphous transition metal thin films

J. Karel, D. S. Bouma, C. Fuchs, S. Bennett, P. Corbae, S. B. Song, B. H. Zhang, R. Q. Wu, and F. Hellman

Phys. Rev. Materials 4, 114405 (2020) - Published 4 November, 2020

Effects of the atomic order on the half-metallic electronic structure in the Co2Fe(Ga0.5Ge0.5) Heusler alloy thin film

K. Goto, L. S. R. Kumara, Y. Sakuraba, Y. Miura, I. Kurniawan, A. Yasui, H. Tajiri, Y. Fujita, Z. Chen, and K. Hono

Phys. Rev. Materials 4, 114406 (2020) - Published 9 November, 2020

Intermediate Yb valence in the Zintl phases Yb14MSb11(M=Zn,Mn,Mg): XANES, magnetism, and heat capacity

Allan He, Elizabeth L. Kunz Wille, Liane M. Moreau, Sean M. Thomas, Jon M. Lawrence, Eric D. Bauer, Corwin H. Booth, and Susan M. Kauzlarich

Phys. Rev. Materials 4, 114407 (2020) - Published 11 November, 2020

Discovering rare-earth-free magnetic materials through the development of a database

Masahiro Sakurai, Renhai Wang, Timothy Liao, Chao Zhang, Huaijun Sun, Yang Sun, Haidi Wang, Xin Zhao, Songyou Wang, Balamurugan Balasubramanian, Xiaoshan Xu, David J. Sellmyer, Vladimir Antropov, Jianhua Zhang, Cai-Zhuang Wang, Kai-Ming Ho, and James R. Chelikowsky

Phys. Rev. Materials 4, 114408 (2020) - Published 11 November, 2020

An open-access database specialized for magnetic compounds, as well as for magnetic clusters, is developed with a focus on magnets free from rare earths. Data-intensive methods are used to facilitate the theoretical and experimental design and discovery of new magnetic materials. The utility of the datasets for computational screening, machine-learning modeling, and experimental fabrication is discussed.

Domain fluctuations in a ferroelectric low-strain BaTiO3 thin film

Jianheng Li, Louie Zhong, Rahul Jangid, Meera, Geoffery Rippy, Kenneth Ainslie, Chris Kohne, Arnoud S. Everhardt, Beatriz Noheda, Yugang Zhang, Andrei Fluerasu, Sylvia Matzen, and Roopali Kukreja

Phys. Rev. Materials 4, 114409 (2020) - Published 11 November, 2020

Mesoscopic structure of mixed type domain walls in multiaxial ferroelectrics

Anna N. Morozovska, Eugene A. Eliseev, Yevhen M. Fomichov, and Sergei V. Kalinin

Phys. Rev. Materials 4, 114410 (2020) - Published 13 November, 2020

Strong conventional and rotating magnetocaloric effects in TbVO4 crystals over a wide cryogenic temperature range

M. Balli, S. Mansouri, D. Z. Dimitrov, P. Fournier, S. Jandl, and Jenh-Yih Juang

Phys. Rev. Materials 4, 114411 (2020) - Published 16 November, 2020

Canted antiferromagnetism in high-purity NaFeF3 prepared by a novel wet-chemical synthesis method

Fabian L. M. Bernal, Bruno Gonano, Fredrik Lundvall, David S. Wragg, Helmer Fjellvåg, Fabien Veillon, Wojciech A. Sławiński, and Øystein S. Fjellvåg

Phys. Rev. Materials 4, 114412 (2020) - Published 17 November, 2020

Structure and magnetism of the skyrmion hosting family GaV4S8ySey with low levels of substitutions between 0y0.5 and 7.5y8

S. J. R. Holt, A. Štefančič, C. Ritter, A. E. Hall, M. R. Lees, and G. Balakrishnan

Phys. Rev. Materials 4, 114413 (2020) - Published 17 November, 2020

Role of local temperature in the current-driven metal–insulator transition of Ca2RuO4

Giordano Mattoni, Shingo Yonezawa, Fumihiko Nakamura, and Yoshiteru Maeno

Phys. Rev. Materials 4, 114414 (2020) - Published 17 November, 2020

Electronic voltage control of magnetic anisotropy at room temperature in high-κ SrTiO3/Co/Pt trilayer

Bart F. Vermeulen, Johan Swerts, Sébastien Couet, Mihaela Popovici, Iuliana P. Radu, Joris Van de Vondel, Kristiaan Temst, Guido Groeseneken, and Koen Martens

Phys. Rev. Materials 4, 114415 (2020) - Published 19 November, 2020

Strongly two-dimensional exchange interactions in the in-plane metallic antiferromagnet Fe2As probed by inelastic neutron scattering

Manohar H. Karigerasi, Kisung Kang, Garrett E. Granroth, Arnab Banerjee, André Schleife, and Daniel P. Shoemaker

Phys. Rev. Materials 4, 114416 (2020) - Published 20 November, 2020

Impact of domains on the orthorhombic-tetragonal transition of BaTiO3: An ab initio study

Anna Grünebohm and Madhura Marathe

Phys. Rev. Materials 4, 114417 (2020) - Published 23 November, 2020

Interplay between morphology and magnetoelectric coupling in Fe/PMN-PT multiferroic heterostructures studied by microscopy techniques

Federico Motti, Giovanni Vinai, Valentina Bonanni, Vincent Polewczyk, Paola Mantegazza, Thomas Forrest, Francesco Maccherozzi, Stefania Benedetti, Christian Rinaldi, Matteo Cantoni, Damiano Cassese, Stefano Prato, Sarnjeet S. Dhesi, Giorgio Rossi, Giancarlo Panaccione, and Piero Torelli

Phys. Rev. Materials 4, 114418 (2020) - Published 25 November, 2020

Skyrmion generation from irreversible fission of stripes in chiral multilayer films

Anthony K. C. Tan, James Lourembam, Xiaoye Chen, Pin Ho, Hang Khume Tan, and Anjan Soumyanarayanan

Phys. Rev. Materials 4, 114419 (2020) - Published 30 November, 2020

Complete phase diagram of Sr1xLaxFeO3 with versatile magnetic and charge ordering

M. Onose, H. Takahashi, H. Sagayama, Y. Yamasaki, and S. Ishiwata

Phys. Rev. Materials 4, 114420 (2020) - Published 30 November, 2020

Semiconducting materials

Cross-sectional scanning tunneling microscopy of InAs/GaAs(001) submonolayer quantum dots

R. S. R. Gajjela, A. L. Hendriks, A. Alzeidan, T. F. Cantalice, A. A. Quivy, and P. M. Koenraad

Phys. Rev. Materials 4, 114601 (2020) - Published 5 November, 2020

Superconducting materials

Materials preparation, single-crystal growth, and the phase diagram of the cuprate high-temperature superconductor La1.6xNd0.4SrxCuO4

Mirela Dragomir, Qianli Ma, J. Patrick Clancy, Amirreza Ataei, Paul A. Dube, Sudarshan Sharma, Ashfia Huq, Hanna A. Dabkowska, Louis Taillefer, and Bruce D. Gaulin

Phys. Rev. Materials 4, 114801 (2020) - Published 4 November, 2020

Electron-phonon coupling superconductivity in two-dimensional orthorhombic MB6 (M=Mg,Ca,Ti,Y) and hexagonal MB6 (M=Mg,Ca,Sc,Ti)

Tao Bo, Peng-Fei Liu, Luo Yan, and Bao-Tian Wang

Phys. Rev. Materials 4, 114802 (2020) - Published 16 November, 2020

Uncollapsed LaFe2As2 phase: Compensated, highly doped, electron-phonon-coupled, iron-based superconductor

Ilaria Pallecchi, Akira Iyo, Hiraku Ogino, Marco Affronte, and Marina Putti

Phys. Rev. Materials 4, 114803 (2020) - Published 19 November, 2020

Other electronic materials

Exploration of the bond angle and charge carrier density by rare-earth doping in Sr2IrO4

Hui Huang, Ping Ji, Yu Xie, Hui Han, and Binghui Ge

Phys. Rev. Materials 4, 115001 (2020) - Published 16 November, 2020

Two-dimensional electron systems in perovskite oxide heterostructures: Role of the polarity-induced substitutional defects

Shih-Chieh Lin, Cheng-Tai Kuo, Yu-Cheng Shao, Yi-De Chuang, Jaap Geessinck, Mark Huijben, Jean-Pascal Rueff, Ismael L. Graff, Giuseppina Conti, Yingying Peng, Aaron Bostwick, Eli Rotenberg, Eric Gullikson, Slavomír Nemšák, Arturas Vailionis, Nicolas Gauquelin, Johan Verbeeck, Giacomo Ghiringhelli, Claus M. Schneider, and Charles S. Fadley

Phys. Rev. Materials 4, 115002 (2020) - Published 19 November, 2020

Facile dissociation of molecular nitrogen using lanthanide surfaces: Towards ambient temperature ammonia synthesis

J. R. Chan, S. G. Lambie, H. J. Trodahl, D. Lefebvre, M. Le Ster, A. Shaib, F. Ullstad, S. A. Brown, B. J. Ruck, A. L. Garden, and F. Natali

Phys. Rev. Materials 4, 115003 (2020) - Published 30 November, 2020

Metamaterials, optical, photonic, and plasmonic materials

Lead chloride perovskites for p-type transparent conductors: A critical theoretical reevaluation

Sanlue Hu, Bing Xia, Yanfa Yan, and Zewen Xiao

Phys. Rev. Materials 4, 115201 (2020) - Published 9 November, 2020

Plasmon coupling in topological insulator multilayers

Zhengtianye Wang, Theresa P. Ginley, Sivakumar Vishnuvardhan Mambakkam, Greeshma Chandan, Yuying Zhang, Chaoying Ni, and Stephanie Law

Phys. Rev. Materials 4, 115202 (2020) - Published 9 November, 2020

Multiphase structural models and hyperpolarizability calculations explain second-order nonlinear optical properties of stilbazolium ions

Christopher M. Ashcroft, Jacqueline M. Cole, Tze-Chia Lin, Seung-Chul Lee, Lorraine A. Malaspina, and O-Pil Kwon

Phys. Rev. Materials 4, 115203 (2020) - Published 24 November, 2020

Materials for energy harvesting, storage, and generation

Influence of the nature of the anchoring group on the interfacial energy level alignment in dye-sensitized solar cells: A theoretical perspective

Imane Arbouch, Yasser Karzazi, and Jérôme Cornil

Phys. Rev. Materials 4, 115401 (2020) - Published 6 November, 2020

Anharmonic host-lattice dynamics enable fast ion conduction in superionic AgI

Thomas M. Brenner, Christian Gehrmann, Roman Korobko, Tsachi Livneh, David A. Egger, and Omer Yaffe

Phys. Rev. Materials 4, 115402 (2020) - Published 30 November, 2020

Solid-state ion conductors simultaneously display crystalline and fluidlike properties. This limits physical understanding of the fundamental mechanism of ion conduction. By analyzing THz-frequency Raman polarization-orientation measurements and \textit{ab initio} molecular dynamics computations, the authors devise a dynamic structural model that captures the simultaneous crystalline and fluid-like properties of the archetypal ion conductor α-AgI. The analysis demonstrates clear signatures of strongly anharmonic, relaxational motions in the I host lattice, and that these motions are coupled to mobile ion (Ag+) motion and diffusion.

Antisite disorder in the battery material LiFePO4

J. Werner, C. Neef, C. Koo, S. Zvyagin, A. Ponomaryov, and R. Klingeler

Phys. Rev. Materials 4, 115403 (2020) - Published 25 November, 2020

Soft, molecular, and amorphous materials

Smecticlike rheology and pseudolayer compression elastic constant of a twist-bend nematic liquid crystal

M. Praveen Kumar, P. Kula, and Surajit Dhara

Phys. Rev. Materials 4, 115601 (2020) - Published 16 November, 2020

Structural and mechanical characteristics of sphere packings near the jamming transition: From fully amorphous to quasiordered structures

Hideyuki Mizuno, Kuniyasu Saitoh, and Leonardo E. Silbert

Phys. Rev. Materials 4, 115602 (2020) - Published 18 November, 2020

Nanomaterials

Work-function modification of PEG(thiol) adsorbed on the Au(111) surface: A first-principles study

Jongmin Kim, Andris Gulans, and Claudia Draxl

Phys. Rev. Materials 4, 116001 (2020) - Published 25 November, 2020

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