Volume 4, Issue 8

August 2020

Browse Issues:

HIGHLIGHTED ARTICLES

EDITORS' SUGGESTION

Epitaxial engineering of flat silver fluoride cuprate analogs

Adam Grzelak, Haibin Su, Xiaoping Yang, Dominik Kurzydłowski, José Lorenzana, and Wojciech Grochala

Phys. Rev. Materials 4, 084405 (2020) - Published 11 August, 2020

Silver(II) fluoride AgF $_{2}$ is a charge-transfer insulator with layered structure, similar in many ways to precursors of cuprate superconductors. However, its bulk structure consists of corrugated layers, which precludes the emergence of strong antiferromagnetic interactions. The authors predict that a flat AgF $_{2}$ monolayer can be stabilized by epitaxy on an appropriate substrate, which leads to unprecedented enhancement of magnetic interactions and could potentially lead to superconductivity upon charge doping. Assuming a magnetic mechanism and extrapolating from the data for cuprates, they show that the superconducting critical temperature of a single AgF $_{2}$ layer can reach 195 K.

EDITORS' SUGGESTION

Synthesis and characterization of bulk ${Nd}_{1 - x} {Sr}_{x} Ni O_{2}$ and ${Nd}_{1 - x} {Sr}_{x} Ni O_{3}$

Bi-Xia Wang, Hong Zheng, E. Krivyakina, O. Chmaissem, Pietro Papa Lopes, J. W. Lynn, Leighanne C. Gallington, Y. Ren, S. Rosenkranz, J. F. Mitchell, and D. Phelan

Phys. Rev. Materials 4, 084409 (2020) - Published 21 August, 2020

Epitaxial “infinite layer” Nd $_{1 - x}$ Sr $_{x}$ NiO $_{2}$ thin films on SrTiO $_{3}$ substrates may represent the realization of long-sought, cupratelike superconductivity in an isoelectronic Ni $^{1 +}$ oxide. Unfortunately, high quality bulk Ni $^{1 +}$ compounds are notoriously challenging to synthesize. In this work, the authors provide details of successful synthesis approaches to the bulk polycrystalline precursor Nd $_{1 - x}$ Sr $_{x}$ NiO $_{3}$ , using soft chemistry followed by high-pO $_{2}$ synthesis, and its subsequent reduction to the infinite layer compound. In situ x-ray diffraction is used to track the reduction pathway from NdNiO $_{3}$ to NdNiO $_{2}$ along with a structural model for Nd $_{0.9}$ Sr $_{0.1}$ NiO $_{2}$ refined from neutron diffraction data. However, superconductivity remains elusive in bulk Nd $_{1 - x}$ Sr $_{x}$ NiO $_{2}$ , potentially underscoring the important role of epitaxy in this new nickelate superconductor family.

RAPID COMMUNICATIONS

Magnetic, ferroelectric, and multiferroic materials

RAPID COMMUNICATION

Towards skyrmion-superconductor hybrid systems

André Kubetzka, Jan M. Bürger, Roland Wiesendanger, and Kirsten von Bergmann

Phys. Rev. Materials 4, 081401(R) (2020) - Published 6 August, 2020

Soft, molecular, and amorphous materials

RAPID COMMUNICATION

Translating molecular relaxations in non-equilibrated polymer melts into lifting macroscopic loads

Farzad Ramezani, Jörg Baschnagel, and Günter Reiter

Phys. Rev. Materials 4, 082601(R) (2020) - Published 6 August, 2020

RAPID COMMUNICATION

Quantitatively consistent scale-spanning model for same-material tribocharging

Galien Grosjean, Sebastian Wald, Juan Carlos Sobarzo, and Scott Waitukaitis

Phys. Rev. Materials 4, 082602(R) (2020) - Published 17 August, 2020

ARTICLES

Crystal growth, crystallization, and kinetics

Energetics and kinetics of monolayer formation in vapor-liquid-solid nanowire growth

Frank Glas and Vladimir G. Dubrovskii

Phys. Rev. Materials 4, 083401 (2020) - Published 3 August, 2020

High oxygen pressure floating zone growth and crystal structure of the metallic nickelates $R_{4} {Ni}_{3} O_{10}$ ( $R = La, \Pr$ )

Junjie Zhang, Hong Zheng, Yu-Sheng Chen, Yang Ren, Masao Yonemura, Ashfia Huq, and J. F. Mitchell

Phys. Rev. Materials 4, 083402 (2020) - Published 13 August, 2020

Incommensurate magnet iron monophosphide FeP: Crystal growth and characterization

I. O. Chernyavskii, S. E. Nikitin, Y. A. Onykiienko, D. S. Inosov, Q. Stahl, J. Geck, X. C. Hong, C. Hess, S. Gass, A. U. B. Wolter, D. Wolf, A. Lubk, D. V. Efremov, F. Yokaichiya, S. Aswartham, B. Büchner, and I. V. Morozov

Phys. Rev. Materials 4, 083403 (2020) - Published 24 August, 2020

Incorporating density jumps and species-conserving dynamics in XPFC binary alloys

Matthew J. Frick, Nana Ofori-Opoku, and Nikolas Provatas

Phys. Rev. Materials 4, 083404 (2020) - Published 27 August, 2020

Structural and mechanical properties

Orthorhombic-to-monoclinic transition in ${Ta}_{2} {NiSe}_{5}$ due to a zone-center optical phonon instability

Alaska Subedi

Phys. Rev. Materials 4, 083601 (2020) - Published 7 August, 2020

Plastic yielding and deformation bursts in the presence of disorder from coherent precipitates

Henri Salmenjoki, Arttu Lehtinen, Lasse Laurson, and Mikko J. Alava

Phys. Rev. Materials 4, 083602 (2020) - Published 13 August, 2020

Real-time observation of twinning-detwinning in shock-compressed magnesium via time-resolved in situ synchrotron XRD experiments

Cyril L. Williams, Chaitanya Kale, Scott A. Turnage, Logan S. Shannahan, Bin Li, Kiran N. Solanki, Richard Becker, Todd C. Hufnagel, and Kaliat T. Ramesh

Phys. Rev. Materials 4, 083603 (2020) - Published 21 August, 2020

Phase diagram of grain boundary facet and line junctions in silicon

Masud Alam, Liverios Lymperakis, and Jörg Neugebauer

Phys. Rev. Materials 4, 083604 (2020) - Published 24 August, 2020

Elastic properties and hardness values of $V_{2} AlC$ and $C r_{2} AlC$ single crystals

Hussein O. Badr, Aurélie Champagne, Thierry Ouisse, Jean-Christophe Charlier, and Michel W. Barsoum

Phys. Rev. Materials 4, 083605 (2020) - Published 26 August, 2020

Development of new methods for materials

Cost-effective search for lower-error region in material parameter space using multifidelity Gaussian process modeling

Shion Takeno, Yuhki Tsukada, Hitoshi Fukuoka, Toshiyuki Koyama, Motoki Shiga, and Masayuki Karasuyama

Phys. Rev. Materials 4, 083802 (2020) - Published 11 August, 2020

Computational characterization of nonwoven fibrous media: I. Pore-network extraction and morphological analysis

Fang Wang and Ulf D. Schiller

Phys. Rev. Materials 4, 083803 (2020) - Published 14 August, 2020

Computational characterization of nonwoven fibrous media. II. Analysis of microstructure effects on permeability and tortuosity

Fang Wang, Suman Kumari, and Ulf D. Schiller

Phys. Rev. Materials 4, 083804 (2020) - Published 14 August, 2020

Uncertainty quantification in first-principles predictions of phonon properties and lattice thermal conductivity

Holden L. Parks, Hyun-Young Kim, Venkatasubramanian Viswanathan, and Alan J. H. McGaughey

Phys. Rev. Materials 4, 083805 (2020) - Published 14 August, 2020

Mapping unit-cell thickness variations in thin films by post-deposition reflection high-energy electron diffraction

A. E. M. Smink, Y. A. Birkhölzer, J. van Dam, F. J. G. Roesthuis, G. Rijnders, H. Hilgenkamp, and G. Koster

Phys. Rev. Materials 4, 083806 (2020) - Published 20 August, 2020

Machine learning analysis of perovskite oxides grown by molecular beam epitaxy

Sydney R. Provence, Suresh Thapa, Rajendra Paudel, Tristan K. Truttmann, Abhinav Prakash, Bharat Jalan, and Ryan B. Comes

Phys. Rev. Materials 4, 083807 (2020) - Published 21 August, 2020

Role of long-range exact exchange in polaron charge transition levels: The case of MgO

Dahvyd Wing, Jack Strand, Thomas Durrant, Alexander L. Shluger, and Leeor Kronik

Phys. Rev. Materials 4, 083808 (2020) - Published 24 August, 2020

Anharmonicity measure for materials

Florian Knoop, Thomas A. R. Purcell, Matthias Scheffler, and Christian Carbogno

Phys. Rev. Materials 4, 083809 (2020) - Published 27 August, 2020

Two-dimensional materials

Structural, electronic, and optical properties of periodic graphene/h-BN van der Waals heterostructures

Wahib Aggoune, Caterina Cocchi, Dmitrii Nabok, Karim Rezouali, Mohamed Akli Belkhir, and Claudia Draxl

Phys. Rev. Materials 4, 084001 (2020) - Published 3 August, 2020

Coherent growth and characterization of van der Waals $1 T − {VSe}_{2}$ layers on GaAs(111)B using molecular beam epitaxy

Tiancong Zhu, Dante J. O’Hara, Brenton A. Noesges, Menglin Zhu, Jacob J. Repicky, Mark R. Brenner, Leonard J. Brillson, Jinwoo Hwang, Jay A. Gupta, and Roland K. Kawakami

Phys. Rev. Materials 4, 084002 (2020) - Published 17 August, 2020

Naphthylene- $γ$ : 1D and 2D carbon allotropes based on the fusion of phenyl- and naphthyl-like groups

David Joseph Pereira Beserra, Aldilene Saraiva-Souza, Eduardo Moraes Diniz, Mayada Fadel, Vincent Meunier, and Eduardo Costa Girão

Phys. Rev. Materials 4, 084003 (2020) - Published 17 August, 2020

Stability, electronic structures, and band alignment of two-dimensional ${II}_{A}$ -IV- $N_{2}$ materials

Hong Ming Tang, An-An Sun, and Shang-Peng Gao

Phys. Rev. Materials 4, 084004 (2020) - Published 25 August, 2020

Interplay of charge density wave and multiband superconductivity in layered quasi-two-dimensional materials: The case of $2 H − Nb S_{2}$ and $2 H − Nb {Se}_{2}$

Arnab Majumdar, Derrick VanGennep, Jérémy Brisbois, Dmitriy Chareev, Andrey V. Sadakov, A. S. Usoltsev, Masaki Mito, Alejandro V. Silhanek, Tapati Sarkar, Abdelwahab Hassan, Olof Karis, Rajeev Ahuja, and Mahmoud Abdel-Hafiez

Phys. Rev. Materials 4, 084005 (2020) - Published 25 August, 2020

Criteria for deterministic single-photon emission in two-dimensional atomic crystals

Joshua J. P. Thompson, Samuel Brem, Hanlin Fang, Joey Frey, Saroj P. Dash, Witlef Wieczorek, and Ermin Malic

Phys. Rev. Materials 4, 084006 (2020) - Published 26 August, 2020

Large interfacial spin-orbit torques in layered antiferromagnetic insulator $Ni P S_{3}$ /ferromagnet bilayers

C. F. Schippers, H. J. M. Swagten, and M. H. D. Guimarães

Phys. Rev. Materials 4, 084007 (2020) - Published 27 August, 2020

Topological and Dirac materials

Symmetry-driven topological phases in $X Ag Bi (X = Ba, Sr)$ : An ab initio hybrid functional calculation

Chanchal K. Barman, Chiranjit Mondal, Biswarup Pathak, and Aftab Alam

Phys. Rev. Materials 4, 084201 (2020) - Published 10 August, 2020

Modulation of Dirac electrons in epitaxial ${Bi}_{2} {Se}_{3}$ ultrathin films on van der Waals ferromagnet ${Cr}_{2} {Si}_{2} {Te}_{6}$

Takemi Kato, Katsuaki Sugawara, Naohiro Ito, Kunihiko Yamauchi, Takumi Sato, Tamio Oguchi, Takashi Takahashi, Yuki Shiomi, Eiji Saitoh, and Takafumi Sato

Phys. Rev. Materials 4, 084202 (2020) - Published 12 August, 2020

Anomalous Hall and Nernst effects in epitaxial films of topological kagome magnet ${Fe}_{3} {Sn}_{2}$

Durga Khadka, T. R. Thapaliya, Sebastian Hurtado Parra, Jiajia Wen, Ryan Need, James M. Kikkawa, and S. X. Huang

Phys. Rev. Materials 4, 084203 (2020) - Published 21 August, 2020

Magnetic, ferroelectric, and multiferroic materials

Local nuclear and magnetic order in the two-dimensional spin glass ${Mn}_{0.5} {Fe}_{0.5} {PS}_{3}$

J. N. Graham, M. J. Coak, S. Son, E. Suard, J.-G. Park, L. Clark, and A. R. Wildes

Phys. Rev. Materials 4, 084401 (2020) - Published 3 August, 2020

Metastable B-doped FeNi compounds for permanent magnets without rare earths

Masahiro Sakurai and James R. Chelikowsky

Phys. Rev. Materials 4, 084402 (2020) - Published 4 August, 2020

Large spin-driven dielectric response and magnetoelectric coupling in the buckled honeycomb ${Fe}_{4} {Nb}_{2} O_{9}$

Lei Ding, Minseong Lee, Eun Sang Choi, Jing Zhang, Yan Wu, Ryan Sinclair, Bryan C. Chakoumakos, Yisheng Chai, Haidong Zhou, and Huibo Cao

Phys. Rev. Materials 4, 084403 (2020) - Published 6 August, 2020

Magnetic properties of ${({Fe}_{1 - x} {Mn}_{x})}_{2} Al B_{2}$ and the impact of substitution on the magnetocaloric effect

D. Potashnikov, E. N. Caspi, A. Pesach, S. Kota, M. Sokol, L. A. Hanner, M. W. Barsoum, H. A. Evans, A. Eyal, A. Keren, and O. Rivin

Phys. Rev. Materials 4, 084404 (2020) - Published 6 August, 2020

EDITORS' SUGGESTION

Epitaxial engineering of flat silver fluoride cuprate analogs

Adam Grzelak, Haibin Su, Xiaoping Yang, Dominik Kurzydłowski, José Lorenzana, and Wojciech Grochala

Phys. Rev. Materials 4, 084405 (2020) - Published 11 August, 2020

Frustrated magnetism in the layered triangular lattice materials $K_{2} Co {({SeO}_{3})}_{2}$ and ${Rb}_{2} Co {({SeO}_{3})}_{2}$

Ruidan Zhong, Shu Guo, and R. J. Cava

Phys. Rev. Materials 4, 084406 (2020) - Published 12 August, 2020

Magnetic phase transitions in Eu( ${Co}_{1 - x} {Ni}_{x})_{2 - y} {As}_{2}$ single crystals

N. S. Sangeetha, Santanu Pakhira, D. H. Ryan, V. Smetana, A.-V. Mudring, and D. C. Johnston

Phys. Rev. Materials 4, 084407 (2020) - Published 12 August, 2020

Noncollinear antiferromagnetic states in Ru-based Heusler compounds induced by biquadratic coupling

Eszter Simon, Andreas Donges, László Szunyogh, and Ulrich Nowak

Phys. Rev. Materials 4, 084408 (2020) - Published 17 August, 2020

EDITORS' SUGGESTION

Synthesis and characterization of bulk ${Nd}_{1 - x} {Sr}_{x} Ni O_{2}$ and ${Nd}_{1 - x} {Sr}_{x} Ni O_{3}$

Bi-Xia Wang, Hong Zheng, E. Krivyakina, O. Chmaissem, Pietro Papa Lopes, J. W. Lynn, Leighanne C. Gallington, Y. Ren, S. Rosenkranz, J. F. Mitchell, and D. Phelan

Phys. Rev. Materials 4, 084409 (2020) - Published 21 August, 2020

Strain game revisited for complex oxide thin films: Substrate-film thermal expansion mismatch in ${PbTiO}_{3}$

Ethan T. Ritz and Nicole A. Benedek

Phys. Rev. Materials 4, 084410 (2020) - Published 25 August, 2020

Instability and evolution of the magnetic ground state in metallic perovskites ${Gd Rh}_{3} C_{1 - x} B_{x}$

Abhishek Pandey, A. K. Singh, Shovan Dan, K. Ghosh, I. Das, S. Tripathi, U. Kumar, R. Ranganathan, D. C. Johnston, and Chandan Mazumdar

Phys. Rev. Materials 4, 084411 (2020) - Published 31 August, 2020

Defect structure and property consequence when small ${Li}^{+}$ ions meet $BaTi O_{3}$

N. Narayanan, Q. Lou, A. Rawal, T. Lu, Z. Liu, J. Chen, J. Langley, H. Chen, J. Hester, N. Cox, H. Fuess, G. J. McIntyre, G. Li, D. Yu, and Y. Liu

Phys. Rev. Materials 4, 084412 (2020) - Published 31 August, 2020

Semiconducting materials

Site preference of Y and Mn in nonstoichiometric $Ba Ti O_{3}$ from first principles

Preston C. Bowes, Jonathon N. Baker, and Douglas L. Irving

Phys. Rev. Materials 4, 084601 (2020) - Published 14 August, 2020

Impact of trap filling on carrier diffusion in $MAPb {Br}_{3}$ single crystals

N. Ganesh, Anaranya Ghorai, Shrreya Krishnamurthy, Suman Banerjee, K. L. Narasimhan, Satishchandra B. Ogale, and K. S. Narayan

Phys. Rev. Materials 4, 084602 (2020) - Published 21 August, 2020

Insight into the electronic structure of semiconducting $ε − GaSe$ and $ε − InSe$

S. V. Eremeev, M. Papagno, I. Grimaldi, O. De Luca, L. Ferrari, Asish K. Kundu, P. M. Sheverdyaeva, P. Moras, G. Avvisati, A. Crepaldi, H. Berger, I. Vobornik, M. G. Betti, M. Grioni, C. Carbone, E. V. Chulkov, and D. Pacilé

Phys. Rev. Materials 4, 084603 (2020) - Published 26 August, 2020

Polarization dependence of ZnO Schottky barriers revealed by photoelectron spectroscopy

Philipp Wendel, Shanmugapriya Periyannan, Wolfram Jaegermann, and Andreas Klein

Phys. Rev. Materials 4, 084604 (2020) - Published 31 August, 2020

Superconducting materials

Evolution of antiferromagnetism in Zn-doped heavy-fermion compound $CeRh {(I n_{1 − x} Z n_{x})}_{5}$

Tae Beom Park, Soohyeon Shin, Sangyun Lee, Soonbeom Seo, Harim Jang, Jihyun Kim, Hyoyoung Lee, Honghong Wang, Hanoh Lee, and Tuson Park

Phys. Rev. Materials 4, 084801 (2020) - Published 18 August, 2020

Other electronic materials

Evidence for current-induced phase coexistence in ${Ca}_{2} {RuO}_{4}$ and its influence on magnetic order

K. Jenni, F. Wirth, K. Dietrich, L. Berger, Y. Sidis, S. Kunkemöller, C. P. Grams, D. I. Khomskii, J. Hemberger, and M. Braden

Phys. Rev. Materials 4, 085001 (2020) - Published 3 August, 2020

Interplay of ${NH}_{4}^{+}$ and ${BH}_{4}^{-}$ reorientational dynamics in ${NH}_{4} {BH}_{4}$

Mikael S. Andersson, Jakob B. Grinderslev, Torben R. Jensen, Victoria García Sakai, Ulrich Häussermann, Terrence J. Udovic, and Maths Karlsson

Phys. Rev. Materials 4, 085002 (2020) - Published 25 August, 2020

Metamaterials, optical, photonic, and plasmonic materials

Red luminescence in H-doped $β − G a_{2} O_{3}$

Thanh Tung Huynh, Ekaterine Chikoidze, Curtis P. Irvine, Muhammad Zakria, Yves Dumont, Ferechteh H. Teherani, Eric V. Sandana, Philippe Bove, David J. Rogers, Matthew R. Phillips, and Cuong Ton-That

Phys. Rev. Materials 4, 085201 (2020) - Published 3 August, 2020

$Mo {Te}_{2}$ as a natural hyperbolic material across the visible and the ultraviolet region

Saeideh Edalati-Boostan, Caterina Cocchi, and Claudia Draxl

Phys. Rev. Materials 4, 085202 (2020) - Published 24 August, 2020

Materials for energy harvesting, storage, and generation

Trigonal polymorph of ${Li}_{2} Mn O_{3}$

B. Xia, J. Cheng, M. Arengo, N. Rajput, Y. Janssen, J. R. Neilson, K. A. Persson, and J. W. Simonson

Phys. Rev. Materials 4, 085401 (2020) - Published 10 August, 2020

First-principles study of the order-disorder transition and its effects on the optoelectronic property of $A Bi S_{2}$ ( $A = Na$ , K)

Jingxiu Yang, Jianping Wang, Chi Yang, Wenhua Zhang, and Su-Huai Wei

Phys. Rev. Materials 4, 085402 (2020) - Published 24 August, 2020

Tuning the electronic levels of NiO with alkali halides surface modifiers for perovskite solar cells

Sofia Apergi, Geert Brocks, and Shuxia Tao

Phys. Rev. Materials 4, 085403 (2020) - Published 24 August, 2020

Pulsed studies of intervalley transfer in ${Al}_{0.35} {In}_{0.65} As$ : A paradigm for valley photovoltaics

R. Dixit, B. Barut, S. Yin, J. Nathawat, M. Randle, N. Arabchigavkani, K. He, C.-P. Kwan, T. D. Mishima, M. B. Santos, D. K. Ferry, I. R. Sellers, and J. P. Bird

Phys. Rev. Materials 4, 085404 (2020) - Published 27 August, 2020

Effects of band edge positions on defect structure in lead halide perovskites: A case study on the Br vacancy in $Cs Pb {Br}_{3}$

Jun Kang

Phys. Rev. Materials 4, 085405 (2020) - Published 31 August, 2020

Soft, molecular, and amorphous materials

Origins of the suppression of fibril formation in grafted methylcellulose solutions

Vaidyanathan Sethuraman and Kevin D. Dorfman

Phys. Rev. Materials 4, 085601 (2020) - Published 4 August, 2020

Vibrational mode contribution to the dielectric permittivity of disordered small-molecule organic semiconductors

X. de Vries and R. Coehoorn

Phys. Rev. Materials 4, 085602 (2020) - Published 20 August, 2020

Tuning of spin-orbit coupling in metal-free conjugated polymers by structural conformation

Eric Vetter, Ian VonWald, Shijia Yang, Liang Yan, Sanaz Koohfar, Divine Kumah, Zhi-Gang Yu, Wei You, and Dali Sun

Phys. Rev. Materials 4, 085603 (2020) - Published 28 August, 2020

Nanomaterials

Thermal transport in ZnO nanocrystal networks synthesized by nonthermal plasma

Xuewang Wu, Benjamin L. Greenberg, Yingying Zhang, Jacob T. Held, Dingbin Huang, Javier G. Barriocanal, K. Andre Mkhoyan, Eray S. Aydil, Uwe Kortshagen, and Xiaojia Wang

Phys. Rev. Materials 4, 086001 (2020) - Published 3 August, 2020

Thermodynamic stability and contributions to the Gibbs free energy of nanocrystalline ${Ni}_{3} Fe$

Stefan H. Lohaus, Michel B. Johnson, Peter F. Ahnn, Claire N. Saunders, Hillary L. Smith, Mary Anne White, and Brent Fultz

Phys. Rev. Materials 4, 086002 (2020) - Published 11 August, 2020

Mechanical properties of ultrathin gold nanowires from first principles: Interdependencies between size, morphology, and twin boundaries

Han Lin Mai, Xiang-Yuan Cui, and Simon P. Ringer

Phys. Rev. Materials 4, 086003 (2020) - Published 25 August, 2020