Volume 3, Issue 9

September 2019

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HIGHLIGHTED ARTICLES

FEATURED IN PHYSICS

RAPID COMMUNICATION

Characterization of two- and one-dimensional water networks on Ni(111) via atomic force microscopy

Akitoshi Shiotari, Yoshiaki Sugimoto, and Hiroshi Kamio

Phys. Rev. Materials 3, 093001(R) (2019) - Published 19 September, 2019

Atomic force microscopy reveals the structure of a single layer of water molecules adsorbed on a nickel surface, potentially expanding our understanding of catalysis.

EDITORS' SUGGESTION

Tuning crystallographic compatibility to enhance shape memory in ceramics

Justin Jetter, Hanlin Gu, Haolu Zhang, Manfred Wuttig, Xian Chen, Julia R. Greer, Richard D. James, and Eckhard Quandt

Phys. Rev. Materials 3, 093603 (2019) - Published 23 September, 2019

The unique mechanical properties of metallic shape memory alloys made them a prime candidate for many applications. In order to translate similar behavior to the class of ceramic materials, the authors employed the theory of martensitic compatibility on the material system of YTaO $_{4}$ -ZrHfO $_{4}$ . This resulted in a reduction in thermal hysteresis by a factor of 2.5 and a dramatic increase in the martensitic plateau strain by 300% with only small changes in composition. Furthermore, better performance in terms of strain recovery through the one-way shape memory effect was observed by compositions with special relation to compatibility, therefore paving the way towards shape-memory materials in extreme thermomechanical environments.

EDITORS' SUGGESTION

Investigation of electrical and thermal transport property reductions in La-doped ${BaSnO}_{3}$ films

Hai Jun Cho, Bin Feng, Takaki Onozato, Mian Wei, Anup V. Sanchela, Yuichi Ikuhara, and Hiromichi Ohta

Phys. Rev. Materials 3, 094601 (2019) - Published 3 September, 2019

Transparent La-doped BaSnO $_{3}$ (LBSO) is a promising optoelectronic material due to its excellent single-crystal electron transport properties. However, the mobility of LBSO thin films is much lower than single-crystal values. This is mainly attributed to threading dislocations, but they have not been enough to fully explain this phenomenon. Using transport properties and stoichiometry control, the authors investigate the mobility suppression in LBSO films in a broader perspective. The results show that the film thickness and point defects can also affect the mobility. Furthermore, understanding the point defects near threading dislocations is the key. These suggest the threading dislocation itself is not the only factor controlling the mobility of LBSO films.

EDITORS' SUGGESTION

Inverse design of discrete mechanical metamaterials

Henrik Ronellenfitsch, Norbert Stoop, Josephine Yu, Aden Forrow, and Jörn Dunkel

Phys. Rev. Materials 3, 095201 (2019) - Published 23 September, 2019

Metamaterials achieve a wide range of complex functionalities through the synergistic integration of intrinsic material properties and extrinsic geometric structure. This work introduces a flexible computational framework that enables the inverse design of network-based mechanical metamaterials with predefined spectral properties. By optimizing their linear response, the resulting material structures can be made to exhibit multiple and even switchable band gaps, and host topologically protected modes. The underlying algorithm harnesses disorder to achieve the desired phonon spectra and runs efficiently in two and three dimensions. This inverse design approach can guide the fabrication of new classes of macroscopic and microscopic metamaterials using modern 3D printing and lithography techniques.

EDITORS' SUGGESTION

Overscreening and crowding in electrochemical ionic liquid systems

Srđan Begić, Fangfang Chen, Erlendur Jónsson, and Maria Forsyth

Phys. Rev. Materials 3, 095801 (2019) - Published 12 September, 2019

Ionic liquids (ILs) are promising materials for a wide range of technologies where their interface with an electrified surface is important. For example, ILs are considered as next generation, safe electrolytes in novel battery chemistries. This is due to the fact that many ILs are nonflammable, nontoxic, highly stable over a wide range of temperatures and electric field strengths, and they usually exhibit good ionic conductivity. ILs have relatively unique interfacial properties, being liquids that are entirely composed of ions, which leads to complex electrochemical behavior that is not yet fully understood. This work shows how overscreening and crowding in certain ILs may have a strong effect on their electrochemical performance, and hints at how this can be controlled by choice of chemistry.

REVIEW ARTICLES

High-entropy alloy superconductors: Status, opportunities, and challenges

Liling Sun and R. J. Cava

Phys. Rev. Materials 3, 090301 (2019) - Published 3 September, 2019

High entropy alloys (HEAs) have recently emerged as a new class of materials. Solids made from multiple transition metal elements, typically five or more, in equimolar or near equimolar ratios, they are stabilized by entropic contributions to the free energy. 3d-element-based HEAs have been widely studied in materials science. In addition to their promising mechanical properties, some HEAs have been reported to display superconductivity; these materials are largely based on 4d and 5d metals. In this update, we focus on the variations of HEA superconductors presently known and the progress made in studies of their properties, especially highlighting fundamental issues related to their superconducting transition temperatures. Some of the key factors that influence their characteristics include crystal structure, atomic makeup, valence electron count, molar volume and mixing entropy - all of these factors appearing to be influential in spite of the fact that the materials are most like metallic glasses on simple periodic lattices. Many opportunities and challenges remain for expanding our knowledge of HEA superconductors, finding new types of HEA superconductors, and their potential for applications.

Electronic defects in $Cu (In, Ga) S e_{2}$ : Towards a comprehensive model

Conrad Spindler, Finn Babbe, Max Hilaire Wolter, Florian Ehré, Korra Santhosh, Pit Hilgert, Florian Werner, and Susanne Siebentritt

Phys. Rev. Materials 3, 090302 (2019) - Published 23 September, 2019

Chalcopyrite materials, like CuInSe2 or Cu(In,Ga)Se2, are used as absorbers in thin film solar cells. The interest in thin film solar cells is based on the fact that they present a particularly low carbon footprint. However, much less is known about the electronic defects in the material compared to more common semiconductors. The authors use mainly photoluminescence to study the electronic defects. In this paper they review experimental and theoretical defect studies and arrive at a comprehensive model. They show that the shallow defects, that contribute free carriers, can be identified from low temperature photoluminescence spectroscopy. Deep defects, which are detrimental to the solar cell, are also known to exist and are observed in capacitance spectroscopy but are difficult to observe in photoluminescence. The authors demonstrate that by a careful investigation of the composition dependence and the temperature dependence of the luminescence spectra, they can actually identify two deep defects in Cu(In,Ga)Se2: one is at least partly responsible for the efficiency loss of wide bandgap chalcopyrite solar cells, the other one could be responsible for the lower efficiency of Cu-rich material.

RAPID COMMUNICATIONS

Magnetic, ferroelectric, and multiferroic materials

RAPID COMMUNICATION

Ferroelectric enhancement of superconductivity in compressively strained ${SrTiO}_{3}$ films

Ryan Russell, Noah Ratcliff, Kaveh Ahadi, Lianyang Dong, Susanne Stemmer, and John W. Harter

Phys. Rev. Materials 3, 091401(R) (2019) - Published 6 September, 2019

Materials for catalysis and electrochemistry

RAPID COMMUNICATION

Key role of antibonding electron transfer in bonding on solid surfaces

Liping Yu, Qimin Yan, and Adrienn Ruzsinszky

Phys. Rev. Materials 3, 092801(R) (2019) - Published 24 September, 2019

Nanomaterials

FEATURED IN PHYSICS

RAPID COMMUNICATION

Characterization of two- and one-dimensional water networks on Ni(111) via atomic force microscopy

Akitoshi Shiotari, Yoshiaki Sugimoto, and Hiroshi Kamio

Phys. Rev. Materials 3, 093001(R) (2019) - Published 19 September, 2019

Atomic force microscopy reveals the structure of a single layer of water molecules adsorbed on a nickel surface, potentially expanding our understanding of catalysis.

ARTICLES

Crystal growth, crystallization, and kinetics

Growth of metallic delafossite $PdCo O_{2}$ by molecular beam epitaxy

Matthew Brahlek, Gaurab Rimal, Jong Mok Ok, Debangshu Mukherjee, Alessandro R. Mazza, Qiyang Lu, Ho Nyung Lee, T. Zac Ward, Raymond R. Unocic, Gyula Eres, and Seongshik Oh

Phys. Rev. Materials 3, 093401 (2019) - Published 3 September, 2019

Role of short- and long-range ordering on diffusion in Ni-Al alloys

Jon Gabriel Goiri, Sanjeev Krishna Kolli, and Anton Van der Ven

Phys. Rev. Materials 3, 093402 (2019) - Published 3 September, 2019

Growth interactions between icosahedral quasicrystals

Nancy Senabulya and Ashwin J. Shahani

Phys. Rev. Materials 3, 093403 (2019) - Published 11 September, 2019

Structural and mechanical properties

Smectic and nematic phase modulations and transitions under electron beam in ${Tb}_{2} {Cu}_{0.83} {Pd}_{0.17} O_{4}$

Wei Wang, Kai Sun, Yuzki M. Oey, Robert J. Cava, Lijun Wu, Yimei Zhu, Richeng Yu, and Jing Tao

Phys. Rev. Materials 3, 093601 (2019) - Published 12 September, 2019

Common acoustic phonon lifetimes in inorganic and hybrid lead halide perovskites

M. Songvilay, N. Giles-Donovan, M. Bari, Z.-G. Ye, J. L. Minns, M. A. Green, Guangyong Xu, P. M. Gehring, K. Schmalzl, W. D. Ratcliff, C. M. Brown, D. Chernyshov, W. van Beek, S. Cochran, and C. Stock

Phys. Rev. Materials 3, 093602 (2019) - Published 17 September, 2019

EDITORS' SUGGESTION

Tuning crystallographic compatibility to enhance shape memory in ceramics

Justin Jetter, Hanlin Gu, Haolu Zhang, Manfred Wuttig, Xian Chen, Julia R. Greer, Richard D. James, and Eckhard Quandt

Phys. Rev. Materials 3, 093603 (2019) - Published 23 September, 2019

Surface and dislocation investigation of planar GaN formed by crystal reformation of nanowire arrays

Jovana Colvin, Rafal Ciechonski, Filip Lenrick, Olof Hultin, Maryam Khalilian, Anders Mikkelsen, Anders Gustafsson, Lars Samuelson, Rainer Timm, and B. Jonas Ohlsson

Phys. Rev. Materials 3, 093604 (2019) - Published 25 September, 2019

Elastostatic loading of metallic glass-crystal nanocomposites: Relationship of creep rate and interface energy

Constanze Kalcher, Tobias Brink, Jochen Rohrer, Alexander Stukowski, and Karsten Albe

Phys. Rev. Materials 3, 093605 (2019) - Published 30 September, 2019

Development of new methods for materials

Continuum model for the core of a straight mixed dislocation

Max Boleininger and Sergei L. Dudarev

Phys. Rev. Materials 3, 093801 (2019) - Published 3 September, 2019

Atomic energy mapping of neural network potential

Dongsun Yoo, Kyuhyun Lee, Wonseok Jeong, Dongheon Lee, Satoshi Watanabe, and Seungwu Han

Phys. Rev. Materials 3, 093802 (2019) - Published 3 September, 2019

Anharmonic thermodynamics of vacancies using a neural network potential

Anton S. Bochkarev, Ambroise van Roekeghem, Stefano Mossa, and Natalio Mingo

Phys. Rev. Materials 3, 093803 (2019) - Published 24 September, 2019

Two-dimensional materials

Shallow and deep levels in carbon-doped hexagonal boron nitride crystals

T. Pelini, C. Elias, R. Page, L. Xue, S. Liu, J. Li, J. H. Edgar, A. Dréau, V. Jacques, P. Valvin, B. Gil, and G. Cassabois

Phys. Rev. Materials 3, 094001 (2019) - Published 5 September, 2019

Ab initio study of magnetic nanopatterning of a hybrid transition metal dichalcogenides/Ir(111) system via magnetic clusters

Vasile Caciuc, Nicolae Atodiresei, and Stefan Blügel

Phys. Rev. Materials 3, 094002 (2019) - Published 9 September, 2019

Stability of edge magnetism against disorder in zigzag ${MoS}_{2}$ nanoribbons

Péter Vancsó, Imre Hagymási, Pauline Castenetto, and Philippe Lambin

Phys. Rev. Materials 3, 094003 (2019) - Published 10 September, 2019

Epitaxial graphene on $6 H - SiC (0001)$ : Defects in SiC investigated by STEM

Markus Gruschwitz, Herbert Schletter, Steffen Schulze, Ioannis Alexandrou, and Christoph Tegenkamp

Phys. Rev. Materials 3, 094004 (2019) - Published 17 September, 2019

Topological and Dirac materials

Suppression of the antiferromagnetic metallic state in the pressurized $MnB i_{2} T e_{4}$ single crystal

K. Y. Chen, B. S. Wang, J.-Q. Yan, D. S. Parker, J.-S. Zhou, Y. Uwatoko, and J.-G. Cheng

Phys. Rev. Materials 3, 094201 (2019) - Published 3 September, 2019

Magnetic, ferroelectric, and multiferroic materials

Stabilization of $ε − {Fe}_{2} O_{3}$ epitaxial layer on MgO(111)/GaN via an intermediate $γ$ -phase

Victor Ukleev, Mikhail Volkov, Alexander Korovin, Thomas Saerbeck, Nikolai Sokolov, and Sergey Suturin

Phys. Rev. Materials 3, 094401 (2019) - Published 5 September, 2019

Structural and magnetic properties of the ${Ni}_{5} Ti {(O_{2} {BO}_{3})}_{2}$ ludwigite

M. A. V. Heringer, D. C. Freitas, D. L. Mariano, E. Baggio-Saitovitch, M. A. Continentino, and D. R. Sánchez

Phys. Rev. Materials 3, 094402 (2019) - Published 5 September, 2019

Electron accumulation and charge neutrality level at the Eu/EuO interface

Lingyuan Gao, Wei Guo, Agham Posadas, and Alexander A. Demkov

Phys. Rev. Materials 3, 094403 (2019) - Published 9 September, 2019

Magnetism on ideal triangular lattices in $NaBaYb {(B O_{3})}_{2}$

Shu Guo, A. Ghasemi, C. L. Broholm, and R. J. Cava

Phys. Rev. Materials 3, 094404 (2019) - Published 10 September, 2019

Evidence for pressure-induced polarization rotation, octahedral tilting, and reentrant ferroelectric phase in tetragonal $(P b_{0.5} B i_{0.5}) (T i_{0.5} F e_{0.5}) O_{3}$

Pragya Singh, Chandan Upadhyay, Zuzana Konôpková, Hanns-Peter Liermann, and Dhananjai Pandey

Phys. Rev. Materials 3, 094405 (2019) - Published 11 September, 2019

Tuning electronic reconstructions at the cuprate-manganite interface

C. Schlueter, C. Aruta, N. Yang, A. Tebano, D. Di Castro, G. Balestrino, and T. L. Lee

Phys. Rev. Materials 3, 094406 (2019) - Published 12 September, 2019

New kagome prototype materials: discovery of ${KV}_{3} {Sb}_{5}, {RbV}_{3} {Sb}_{5}$ , and ${CsV}_{3} {Sb}_{5}$

Brenden R. Ortiz, Lídia C. Gomes, Jennifer R. Morey, Michal Winiarski, Mitchell Bordelon, John S. Mangum, Iain W. H. Oswald, Jose A. Rodriguez-Rivera, James R. Neilson, Stephen D. Wilson, Elif Ertekin, Tyrel M. McQueen, and Eric S. Toberer

Phys. Rev. Materials 3, 094407 (2019) - Published 16 September, 2019

Ab initio molecular dynamics simulations of the ferroelectric-paraelectric phase transition in sodium nitrite

Johannes P. Dürholt and Rochus Schmid

Phys. Rev. Materials 3, 094408 (2019) - Published 19 September, 2019

Anomalous Hall effect in noncollinear antiferromagnetic ${Mn}_{3} NiN$ thin films

David Boldrin, Ilias Samathrakis, Jan Zemen, Andrei Mihai, Bin Zou, Freya Johnson, Bryan D. Esser, David W. McComb, Peter K. Petrov, Hongbin Zhang, and Lesley F. Cohen

Phys. Rev. Materials 3, 094409 (2019) - Published 23 September, 2019

Optical response of $BiFe O_{3}$ films subjected to uniaxial strain

Andreas Herklotz, Stefania F. Rus, Changhee Sohn, Santosh KC, Valentino R. Cooper, Er-Jia Guo, and Thomas Z. Ward

Phys. Rev. Materials 3, 094410 (2019) - Published 23 September, 2019

Effects of Al and Fe solubility on the magnetofunctional properties of ${AlFe}_{2} B_{2}$

B. T. Lejeune, D. L. Schlagel, B. A. Jensen, T. A. Lograsso, M. J. Kramer, and L. H. Lewis

Phys. Rev. Materials 3, 094411 (2019) - Published 30 September, 2019

Semiconducting materials

EDITORS' SUGGESTION

Investigation of electrical and thermal transport property reductions in La-doped ${BaSnO}_{3}$ films

Hai Jun Cho, Bin Feng, Takaki Onozato, Mian Wei, Anup V. Sanchela, Yuichi Ikuhara, and Hiromichi Ohta

Phys. Rev. Materials 3, 094601 (2019) - Published 3 September, 2019

Effect of local chemistry and structure on thermal transport in doped GaAs

Ashis Kundu, Fabian Otte, Jesús Carrete, Paul Erhart, Wu Li, Natalio Mingo, and Georg K. H. Madsen

Phys. Rev. Materials 3, 094602 (2019) - Published 6 September, 2019

Electronic structure of metallic and insulating phases of vanadium dioxide and its oxide alloys

Haichang Lu, Yuzheng Guo, and John Robertson

Phys. Rev. Materials 3, 094603 (2019) - Published 9 September, 2019

Influence of doping level and surface states in tunneling spectroscopy of an $I n_{0.53} G a_{0.47} As$ quantum well grown on $p$ -type doped InP(001)

N. A. Franchina Vergel, A. Tadjine, V. Notot, M. Mohr, A. Kouassi N’Guissan, C. Coinon, M. Berthe, L. Biadala, K. K. Sossoe, M. M. Dzagli, J.-C. Girard, G. Rodary, L. Desplanque, R. Berndt, D. Stiévenard, X. Wallart, C. Delerue, and B. Grandidier

Phys. Rev. Materials 3, 094604 (2019) - Published 20 September, 2019

Superconducting materials

Atomically thin oxide layer on the elemental superconductor Ta(001) surface

R. Mozara, A. Kamlapure, M. Valentyuk, L. Cornils, A. I. Lichtenstein, J. Wiebe, and R. Wiesendanger

Phys. Rev. Materials 3, 094801 (2019) - Published 24 September, 2019

Electronic and vibrational signatures of ruthenium vacancies in ${Sr}_{2} {RuO}_{4}$ thin films

Gideok Kim, Y. Eren Suyolcu, J. Herrero-Martin, D. Putzky, H. P. Nair, J. P. Ruf, N. J. Schreiber, C. Dietl, G. Christiani, G. Logvenov, M. Minola, P. A. van Aken, K. M. Shen, D. G. Schlom, and B. Keimer

Phys. Rev. Materials 3, 094802 (2019) - Published 27 September, 2019