Volume 5, Issue 1

January 2021

Browse Issues:

HIGHLIGHTED ARTICLES

EDITORS' SUGGESTION

Superconducting contact and quantum interference between two-dimensional van der Waals and three-dimensional conventional superconductors

Michael R. Sinko, Sergio C. de la Barrera, Olivia Lanes, Kenji Watanabe, Takashi Taniguchi, Susheng Tan, David Pekker, Michael Hatridge, and Benjamin M. Hunt

Phys. Rev. Materials 5, 014001 (2021) - Published 12 January, 2021

Two-dimensional van der Waals superconductors offer a range of properties advantageous for quantum information processing. Integrating these materials into the well-developed platform of aluminum-based superconducting circuits requires robust zero-resistance contacts. Here the authors introduce a simple method for fabricating such contacts between deposited Al and exfoliated few-layer NbSe $_{2}$ and they demonstrate that the Al/NbSe $_{2}$ interface exhibits Josephson-junction-like behavior in the presence of magnetic flux. The anomalous periodicity of the interference patterns indicates that the junction phase difference depends on the flux $Φ^{J J}$ through adjacent regions of the 2D crystal which are an appreciable fraction of the size of the 2D crystal itself, in striking contrast with 3D-3D Josephson junction behavior.

EDITORS' SUGGESTION

Prediction of low-Z collinear and noncollinear antiferromagnetic compounds having momentum-dependent spin splitting even without spin-orbit coupling

Lin-Ding Yuan, Zhi Wang, Jun-Wei Luo, and Alex Zunger

Phys. Rev. Materials 5, 014409 (2021) - Published 19 January, 2021

Antiferromagnetic order offers a non-relativistic route to create spin splitting and spin polarization effects that do not rely on heavy element compounds (with strong spin-orbit coupling, SOC), and could exist even in centrosymmetric crystals. Cases enabling such non-relativistic, SOC-unrelated spin polarization effect are classified as SST-4 (SST-4A and SST-4B) of all seven possible spin splitting prototypes derived in this paper based on magnetic symmetry analysis. The authors uncovered 422 magnetic space groups (160 centrosymmetric and 262 non-centrosymmetric) and 201 candidate antiferromagnets that belong to the SST-4 category. DFT calculations for collinear and noncollinear cases are provided as basis for guiding future experiments.

LETTERS

Two-dimensional materials

LETTER

Band engineering in an epitaxial two-dimensional honeycomb ${Si}_{6 - x} {Ge}_{x}$ alloy

A. Fleurence, Y. Awatani, C. Huet, F. B. Wiggers, S. M. Wallace, T. Yonezawa, and Y. Yamada-Takamura

Phys. Rev. Materials 5, L011001 (2021) - Published 21 January, 2021

Materials for catalysis and electrochemistry

LETTER

Importance of nuclear quantum effects on the hydration of chloride ion

Jianhang Xu, Zhaoru Sun, Chunyi Zhang, Mark DelloStritto, Deyu Lu, Michael L. Klein, and Xifan Wu

Phys. Rev. Materials 5, L012801 (2021) - Published 8 January, 2021

ARTICLES

Structural and mechanical properties

Nonuniversal structure of point defects in face-centered cubic metals

Pui-Wai Ma and S. L. Dudarev

Phys. Rev. Materials 5, 013601 (2021) - Published 11 January, 2021

Solute-point defect interactions, coupled diffusion, and radiation-induced segregation in fcc nickel

E. Toijer, L. Messina, C. Domain, J. Vidal, C. S. Becquart, and P. Olsson

Phys. Rev. Materials 5, 013602 (2021) - Published 19 January, 2021

Effect of isotope disorder on the Raman spectra of cubic boron arsenide

Akash Rai, Sheng Li, Hanlin Wu, Bing Lv, and David G. Cahill

Phys. Rev. Materials 5, 013603 (2021) - Published 19 January, 2021

Interface pinning causes the hysteresis of the hydride transformation in binary metal hydrides

Nicholas J. Weadock, Peter W. Voorhees, and Brent Fultz

Phys. Rev. Materials 5, 013604 (2021) - Published 28 January, 2021

Interaction of a dislocation pileup with {332} tilt grain boundary in bcc metals studied by MD simulations

N. Kvashin, N. Anento, D. Terentyev, A. Bakaev, and A. Serra

Phys. Rev. Materials 5, 013605 (2021) - Published 29 January, 2021

Development of new methods for materials

Collective orientation barrier in growth of organic thin films revealed by pMAIRS

Sae Nagai, Yuta Inaba, Toshio Nishi, Hajime Kobayashi, and Shigetaka Tomiya

Phys. Rev. Materials 5, 013801 (2021) - Published 7 January, 2021

Efficient estimation of material property curves and surfaces via active learning

Yuan Tian, Dezhen Xue, Ruihao Yuan, Yumei Zhou, Xiangdong Ding, Jun Sun, and Turab Lookman

Phys. Rev. Materials 5, 013802 (2021) - Published 8 January, 2021

Predicting activation energies for vacancy-mediated diffusion in alloys using a transition-state cluster expansion

Chenyang Li, Thomas Nilson, Liang Cao, and Tim Mueller

Phys. Rev. Materials 5, 013803 (2021) - Published 25 January, 2021

Metadynamics simulations of strontium-vacancy diffusion in ${SrTiO}_{3}$

Henrik J. Heelweg and Roger A. De Souza

Phys. Rev. Materials 5, 013804 (2021) - Published 25 January, 2021

Anodic oxidation of epitaxial superconductor-semiconductor hybrids

Asbjørn C. C. Drachmann, Rosa E. Diaz, Candice Thomas, Henri J. Suominen, Alexander M. Whiticar, Antonio Fornieri, Sergei Gronin, Tiantian Wang, Geoffrey C. Gardner, Alex R. Hamilton, Fabrizio Nichele, Michael J. Manfra, and Charles M. Marcus

Phys. Rev. Materials 5, 013805 (2021) - Published 25 January, 2021

Data assimilation method for experimental and first-principles data: Finite-temperature magnetization of ${(Nd, \Pr, La, Ce)}_{2} {(Fe, Co, Ni)}_{14} B$

Yosuke Harashima, Keiichi Tamai, Shotaro Doi, Munehisa Matsumoto, Hisazumi Akai, Naoki Kawashima, Masaaki Ito, Noritsugu Sakuma, Akira Kato, Tetsuya Shoji, and Takashi Miyake

Phys. Rev. Materials 5, 013806 (2021) - Published 26 January, 2021

All-electron periodic $G_{0} W_{0}$ implementation with numerical atomic orbital basis functions: Algorithm and benchmarks

Xinguo Ren, Florian Merz, Hong Jiang, Yi Yao, Markus Rampp, Hermann Lederer, Volker Blum, and Matthias Scheffler

Phys. Rev. Materials 5, 013807 (2021) - Published 28 January, 2021

Two-dimensional materials

EDITORS' SUGGESTION

Superconducting contact and quantum interference between two-dimensional van der Waals and three-dimensional conventional superconductors

Michael R. Sinko, Sergio C. de la Barrera, Olivia Lanes, Kenji Watanabe, Takashi Taniguchi, Susheng Tan, David Pekker, Michael Hatridge, and Benjamin M. Hunt

Phys. Rev. Materials 5, 014001 (2021) - Published 12 January, 2021

Band structure of MoSTe Janus nanotubes

August E. G. Mikkelsen, Felix T. Bölle, Kristian S. Thygesen, Tejs Vegge, and Ivano E. Castelli

Phys. Rev. Materials 5, 014002 (2021) - Published 12 January, 2021

First-principles study of nickel reactivity under two-dimensional cover: ${Ni}_{2} C$ formation at rotated graphene/Ni(111) interface

Srdjan Stavrić, Simone del Puppo, Željko Šljivančanin, and Maria Peressi

Phys. Rev. Materials 5, 014003 (2021) - Published 19 January, 2021

Magnetic properties of devicelike cobalt/2D materials interfaces

Jacko Rastikian, Stéphan Suffit, Clément Barraud, Amandine Bellec, Vincent Repain, Yves Roussigné, Mohamed Belmeguenai, Samir Farhat, Ludovic Le Laurent, Cyrille Barreteau, and Salim Mourad Chérif

Phys. Rev. Materials 5, 014004 (2021) - Published 19 January, 2021

Monolayer 2D semiconducting tellurides for high-mobility electronics

Huta R. Banjade, Jinbo Pan, and Qimin Yan

Phys. Rev. Materials 5, 014005 (2021) - Published 19 January, 2021

Semimetallicity and electron-hole liquid in two-dimensional C and BN based compounds

Alejandro Lopez-Bezanilla and Peter B. Littlewood

Phys. Rev. Materials 5, 014006 (2021) - Published 29 January, 2021

Flat bands in twisted bilayers of polar two-dimensional semiconductors

Xing-Ju Zhao, Yang Yang, Dong-Bo Zhang, and Su-Huai Wei

Phys. Rev. Materials 5, 014007 (2021) - Published 29 January, 2021

Topological and Dirac materials

Sign reversal of anomalous Hall conductivity and magnetoresistance in cubic noncollinear antiferromagnet ${Mn}_{3} Pt$ thin films

Joynarayan Mukherjee, T. S. Suraj, Himalaya Basumatary, K. Sethupathi, and Karthik V. Raman

Phys. Rev. Materials 5, 014201 (2021) - Published 6 January, 2021

Transport properties of band engineered $p − n$ heterostructures of epitaxial ${Bi}_{2} {Se}_{3} / {({Bi}_{1 - x} {Sb}_{x})}_{2} {({Te}_{1 - y} {Se}_{y})}_{3}$ topological insulators

T. Mayer, H. Werner, F. Schmid, R. Diaz-Pardo, J. Fujii, I. Vobornik, C. H. Back, M. Kronseder, and D. Bougeard

Phys. Rev. Materials 5, 014202 (2021) - Published 11 January, 2021

Topological surface states in epitaxial ${(Sn {Bi}_{2} {Te}_{4})}_{n} {({Bi}_{2} {Te}_{3})}_{m}$ natural van der Waals superlattices

Sotirios Fragkos, Laëtitia Baringthon, Polychronis Tsipas, Evangelia Xenogiannopoulou, Patrick Le Fèvre, Praveen Kumar, Hanako Okuno, Nicolas Reyren, Aristide Lemaitre, Gilles Patriarche, Jean-Marie George, and Athanasios Dimoulas

Phys. Rev. Materials 5, 014203 (2021) - Published 14 January, 2021

Disorder effects of vacancies on the electronic transport properties of realistic topological insulator nanoribbons: The case of bismuthene

Armando Pezo, Bruno Focassio, Gabriel R. Schleder, Marcio Costa, Caio Lewenkopf, and Adalberto Fazzio

Phys. Rev. Materials 5, 014204 (2021) - Published 19 January, 2021

Large thermopower in topological surface state of Sn-BSTS topological insulators: Thermoelectrics and energy-dependent relaxation times

Stephane Yu Matsushita, Kakeru Ichimura, Khuong Kim Huynh, and Katsumi Tanigaki

Phys. Rev. Materials 5, 014205 (2021) - Published 25 January, 2021

Magnetic, ferroelectric, and multiferroic materials

Interdependent scaling of long-range oxygen and magnetic ordering in nonstoichiometric ${Nd}_{2} {NiO}_{4.10}$

Sumit Ranjan Maity, Monica Ceretti, Lukas Keller, Jürg Schefer, Martin Meven, Ekaterina Pomjakushina, and Werner Paulus

Phys. Rev. Materials 5, 014401 (2021) - Published 4 January, 2021

Carrier localization in quaternary ${Ga}_{1 - x} {Mn}_{x} {As}_{1 - y} P_{y}$ ferromagnetic semiconductor films

Sining Dong, Logan Riney, Xinyu Liu, Lei Guo, Ren-Kui Zheng, Xiang Li, Seul-Ki Bac, Jacek Kossut, Margaret Dobrowolska, Badih Assaf, and Jacek K. Furdyna

Phys. Rev. Materials 5, 014402 (2021) - Published 7 January, 2021

Origin of the hump anomalies in the Hall resistance loops of ultrathin ${SrRuO}_{3} / {SrIrO}_{3}$ multilayers

Lin Yang, Lena Wysocki, Jörg Schöpf, Lei Jin, András Kovács, Felix Gunkel, Regina Dittmann, Paul H. M. van Loosdrecht, and Ionela Lindfors-Vrejoiu

Phys. Rev. Materials 5, 014403 (2021) - Published 11 January, 2021

Ferroelectric soft mode and microwave dielectric relaxation in ${BaTiO}_{3} − Pb {Mg}_{1 / 3} {Nb}_{2 / 3} O_{3}$ ceramics

V. Bovtun, D. Nuzhnyy, M. Kempa, T. Ostapchuk, V. Skoromets, J. Suchanicz, P. Czaja, J. Petzelt, and S. Kamba

Phys. Rev. Materials 5, 014404 (2021) - Published 12 January, 2021

Magnetic response and electronic states of well defined Graphene/Fe/Ir(111) heterostructure

Claudia Cardoso, Giulia Avvisati, Pierluigi Gargiani, Marco Sbroscia, Madan S. Jagadeesh, Carlo Mariani, Dario A. Leon, Daniele Varsano, Andrea Ferretti, and Maria Grazia Betti

Phys. Rev. Materials 5, 014405 (2021) - Published 12 January, 2021

Magnetic $3 d$ adatoms on free-standing and Ni(111)-supported graphene

Florian Ellinger, Cesare Franchini, and Valerio Bellini

Phys. Rev. Materials 5, 014406 (2021) - Published 12 January, 2021

X-ray absorption and x-ray magnetic circular dichroism in bulk and thin films of ferrimagnetic $GdTi O_{3}$

R. Aeschlimann, M. N. Grisolia, G. Sanchez-Santolino, J. Varignon, F. Choueikani, R. Mattana, V. Garcia, S. Fusil, T. Fröhlich, M. Braden, B. Delley, M. Varela, P. Ohresser, J. Santamaria, A. Barthélémy, C. Piamonteze, and M. Bibes

Phys. Rev. Materials 5, 014407 (2021) - Published 13 January, 2021

Influence of plastic deformation on the magnetic properties of Heusler ${MnAu}_{2} Al$

Emily E. Levin, Daniil A. Kitchaev, Yolita M. Eggeler, Justin A. Mayer, Piush Behera, Daniel S. Gianola, Anton Van der Ven, Tresa M. Pollock, and Ram Seshadri

Phys. Rev. Materials 5, 014408 (2021) - Published 15 January, 2021

EDITORS' SUGGESTION

Prediction of low-Z collinear and noncollinear antiferromagnetic compounds having momentum-dependent spin splitting even without spin-orbit coupling

Lin-Ding Yuan, Zhi Wang, Jun-Wei Luo, and Alex Zunger

Phys. Rev. Materials 5, 014409 (2021) - Published 19 January, 2021

Rhombohedral distortion-driven ferroelectric order and exchange bias effect in geometrically frustrated ${ZnFe}_{2} O_{4}$

J. K. Dey, A. Chatterjee, A.-C. Dippel, O. Gutowski, M. v. Zimmermann, S. Majumdar, and S. Giri

Phys. Rev. Materials 5, 014410 (2021) - Published 19 January, 2021

Quantum disordered state in the $J_{1} − J_{2}$ square-lattice antiferromagnet ${Sr}_{2} Cu ({Te}_{0.95} W_{0.05}) O_{6}$

Sungwon Yoon, Wonjun Lee, S. Lee, J. Park, C. H. Lee, Y. S. Choi, S.-H. Do, Woo-Jae Choi, Wei-Tin Chen, Fangcheng Chou, D. I. Gorbunov, Yugo Oshima, Anzar Ali, Yogesh Singh, Adam Berlie, I. Watanabe, and Kwang-Yong Choi

Phys. Rev. Materials 5, 014411 (2021) - Published 21 January, 2021

Electric field tunable anisotropic magnetoresistance effect in an epitaxial ${Co}_{2} Fe Si / Ba Ti O_{3}$ interfacial multiferroic system

S. Yamada, Y. Teramoto, D. Matsumi, D. Kepaptsoglou, I. Azaceta, T. Murata, K. Kudo, V. K. Lazarov, T. Taniyama, and K. Hamaya

Phys. Rev. Materials 5, 014412 (2021) - Published 22 January, 2021

Growth, strain, and spin-orbit torques in epitaxial Ni-Mn-Sb films sputtered on GaAs

N. Zhao, A. Sud, H. Sukegawa, S. Komori, K. Rogdakis, K. Yamanoi, J. Patchett, J. W. A. Robinson, C. Ciccarelli, and H. Kurebayashi

Phys. Rev. Materials 5, 014413 (2021) - Published 25 January, 2021

Magnetocaloric behavior and magnetic ordering in MnPdGa

Yuzki M. Oey, Daniil A. Kitchaev, Joshua D. Bocarsly, Emily C. Schueller, Joya A. Cooley, and Ram Seshadri

Phys. Rev. Materials 5, 014414 (2021) - Published 26 January, 2021

Denitrogenation process in ${ThMn}_{12}$ nitride by in situ neutron powder diffraction

A. Aubert, I. Puente-Orench, J. M. Porro, S. Luca, J. S. Garitaonandia, J. M. Barandiaran, and G. C. Hadjipanayis

Phys. Rev. Materials 5, 014415 (2021) - Published 29 January, 2021

Semiconducting materials

Isotopic enrichment of silicon by high fluence $^{28} {Si}^{-}$ ion implantation

D. Holmes, B. C. Johnson, C. Chua, B. Voisin, S. Kocsis, S. Rubanov, S. G. Robson, J. C. McCallum, D. R. McCamey, S. Rogge, and D. N. Jamieson

Phys. Rev. Materials 5, 014601 (2021) - Published 8 January, 2021

Simultaneous reduction of multi-dimensional defects in Sn-excess ${BaSnO}_{3}$ epitaxial films induced by surface chemical reconstruction

Daseob Yoon, Sangbae Yu, Yujeong Lee, Yunkyu Park, and Junwoo Son

Phys. Rev. Materials 5, 014602 (2021) - Published 11 January, 2021

Thermal conductivity of bulk ${In}_{2} O_{3}$ single crystals

Liangcai Xu, Benoît Fauqué, Zengwei Zhu, Zbigniew Galazka, Klaus Irmscher, and Kamran Behnia

Phys. Rev. Materials 5, 014603 (2021) - Published 11 January, 2021

Thermal conductivity of porous polycrystalline PbTe

Javier F. Troncoso, Piotr Chudzinski, Tchavdar N. Todorov, Pablo Aguado-Puente, Myrta Grüning, and Jorge J. Kohanoff

Phys. Rev. Materials 5, 014604 (2021) - Published 19 January, 2021

Superconducting materials

Realization of epitaxial thin films of the superconductor K-doped $Ba {Fe}_{2} {As}_{2}$

Dongyi Qin, Kazumasa Iida, Takafumi Hatano, Hikaru Saito, Yiming Ma, Chao Wang, Satoshi Hata, Michio Naito, and Akiyasu Yamamoto

Phys. Rev. Materials 5, 014801 (2021) - Published 5 January, 2021

Enhanced superconductivity in the Se-substituted 1T- ${PdTe}_{2}$

Wenhao Liu, Sheng Li, Hanlin Wu, Nikhil Dhale, Pawan Koirala, and Bing Lv

Phys. Rev. Materials 5, 014802 (2021) - Published 29 January, 2021

Other electronic materials

High-pressure synthesis of ${Ba}_{2} {RhO}_{4}$ , a rhodate analog of the layered perovskite Sr-ruthenate

I. Kurata, José A. Flores-Livas, H. Sugimoto, H. Takahashi, H. Sagayama, Y. Yamasaki, T. Nomoto, R. Arita, and S. Ishiwata

Phys. Rev. Materials 5, 015001 (2021) - Published 26 January, 2021

Anomalous electronic properties in layered, disordered ZnVSb

Erik A. Bensen, Kamil Ciesielski, Lídia C. Gomes, Brenden R. Ortiz, Johannes Falke, Orest Pavlosiuk, Daniel Weber, Tara L. Braden, Kenneth X. Steirer, Damian Szymański, Joshua E. Goldberger, Chang-Yang Kuo, Chien-Te Chen, Chun-Fu Chang, Liu Hao Tjeng, Dariusz Kaczorowski, Elif Ertekin, and Eric S. Toberer

Phys. Rev. Materials 5, 015002 (2021) - Published 27 January, 2021

Metamaterials, optical, photonic, and plasmonic materials

Elastocaloric effect with a broad temperature window and low energy loss in a nanograin Ti-44Ni-5Cu-1Al $({at}_{\cdot} %)$ shape memory alloy

Hong Chen, Fei Xiao, Zhu Li, Xuejun Jin, Lluís Mañosa, and Antoni Planes

Phys. Rev. Materials 5, 015201 (2021) - Published 26 January, 2021

Materials for energy harvesting, storage, and generation

Electron microscopy and spectroscopic study of structural changes, electronic properties, and conductivity in annealed ${Li}_{x} {CoO}_{2}$

Halyna Volkova, Kevin Pachuta, Kyle Crowley, Santosh Kumar Radha, Emily Pentzer, Xuan P. A. Gao, Walter R. L. Lambrecht, Alp Sehirlioglu, and Marie-Hélène Berger

Phys. Rev. Materials 5, 015401 (2021) - Published 6 January, 2021