Volume 5, Issue 7

July 2021

Browse Issues:

HIGHLIGHTED ARTICLES

EDITORS' SUGGESTION

Finite-temperature interplay of structural stability, chemical complexity, and elastic properties of bcc multicomponent alloys from ab initio trained machine-learning potentials

Konstantin Gubaev, Yuji Ikeda, Ferenc Tasnádi, Jörg Neugebauer, Alexander V. Shapeev, Blazej Grabowski, and Fritz Körmann

Phys. Rev. Materials 5, 073801 (2021) - Published 8 July, 2021

High-throughput finite-temperature phase stability and materials property predictions directly from first-principles are extremely resource demanding. Here, the authors combine density functional theory calculations with accurate machine-learning potentials and an active learning scheme to obtain fast, yet highly accurate interatomic potentials. The approach is used to analyze the bcc- $ω$ phase stability and elastic properties of a series of bcc TiZrHfTa $_{x}$ alloys. The phase stability is evaluated by analyzing the projections of atomic displacements from molecular dynamics trajectories revealing fingerprints of bcc- $ω$ martensitic transformations.

EDITORS' SUGGESTION

Charge carrier dynamics and self-trapping on ${Sb}_{2} S_{3} (100)$

Lisa Grad, Fabian O. von Rohr, Matthias Hengsberger, and Jürg Osterwalder

Phys. Rev. Materials 5, 075401 (2021) - Published 8 July, 2021

To achieve high power conversion efficiencies in photovoltaic or photoelectrochemical cells, an understanding of the dynamical processes in the electrode materials upon photoexcitation is crucial. Antimony sulfide is a promising candidate material. The authors present time-resolved two-photon photoemission measurements from a Sb $_{2}$ S $_{3}$ (100) single crystal surface. A first laser pulse generates a population of free charge carriers that are probed by a second pulse. Ultrafast relaxation towards the conduction band minimum is followed by a fast decay within 1.3 ps into two longer-lived trap states, self-trapped electrons and self-trapped excitons states, with lifetimes of 27 and 63 ps, respectively. The results support a polaronic self-trapping mechanism by optical phonons.

LETTERS

Crystal growth, crystallization, and kinetics

LETTER

Anomalous strain-energy-driven macroscale translation of grains during nonisothermal annealing

M. J. Higgins, J. Kang, G. Huang, D. Montiel, N. Lu, H. Liu, Y-F. Shen, P. Staublin, J.-S. Park, J. D. Almer, P. Kenesei, P. G. Sanders, R. M. Suter, K. Thornton, and A. J. Shahani

Phys. Rev. Materials 5, L070401 (2021) - Published 21 July, 2021

Development of new methods for materials

LETTER

Quantum vibronic effects on the electronic properties of solid and molecular carbon

Arpan Kundu, Marco Govoni, Han Yang, Michele Ceriotti, Francois Gygi, and Giulia Galli

Phys. Rev. Materials 5, L070801 (2021) - Published 26 July, 2021

Two-dimensional materials

LETTER

Continuous network structure of two-dimensional silica across a supporting metal step edge: An atomic scale study

Leonard Gura, Sergio Tosoni, Adrián Leandro Lewandowski, Patrik Marschalik, Zechao Yang, Wolf-Dieter Schneider, Markus Heyde, Gianfranco Pacchioni, and Hans-Joachim Freund

Phys. Rev. Materials 5, L071001 (2021) - Published 29 July, 2021

Magnetic, ferroelectric, and multiferroic materials

LETTER

Intense ferromagnetic fluctuations preceding magnetoelastic first-order transitions in giant magnetocaloric $La {Fe}_{13 - x} {Si}_{x}$

Zhao Zhang, Houbo Zhou, Richard Mole, Chenyang Yu, Zhe Zhang, Xinguo Zhao, Weijun Ren, Dehong Yu, Bing Li, Fengxia Hu, Baogen Shen, and Zhidong Zhang

Phys. Rev. Materials 5, L071401 (2021) - Published 22 July, 2021

Materials for energy harvesting, storage, and generation

LETTER

Ultrahigh energy storage density in epitaxial AlN/ScN superlattices

Zhijun Jiang, Bin Xu, Hongjun Xiang, and L. Bellaiche

Phys. Rev. Materials 5, L072401 (2021) - Published 8 July, 2021

ARTICLES

Crystal growth, crystallization, and kinetics

Crystal growth and anisotropic magnetic properties of quasi-two-dimensional ${(Fe}_{1 - x} {Ni}_{x})_{2} P_{2} S_{6}$

S. Selter, Y. Shemerliuk, M.-I. Sturza, A. U. B. Wolter, B. Büchner, and S. Aswartham

Phys. Rev. Materials 5, 073401 (2021) - Published 22 July, 2021

Pipe-diffusion-enriched dislocations and interfaces in SnSe/PbSe heterostructures

Eamonn T. Hughes, Brian B. Haidet, Bastien Bonef, Wei Cai, and Kunal Mukherjee

Phys. Rev. Materials 5, 073402 (2021) - Published 27 July, 2021

Structural and mechanical properties

Avalanche correlations and stress-strain curves in discrete dislocation plasticity

Henri Salmenjoki, Lasse Laurson, and Mikko J. Alava

Phys. Rev. Materials 5, 073601 (2021) - Published 1 July, 2021

Full energy range primary radiation damage model

Qigui Yang and Pär Olsson

Phys. Rev. Materials 5, 073602 (2021) - Published 6 July, 2021

Mechanism for anisotropic diffusion of liquid-like Cu atoms in hexagonal $β - {Cu}_{2} S$

Jing Wang, Keenan Zhuo, Jianping Gao, Uzi Landman, and Mei-Yin Chou

Phys. Rev. Materials 5, 073603 (2021) - Published 7 July, 2021

Investigating the electronic origins of the repulsion between substitutional and interstitial solutes in hcp Ti

N. S. Harsha Gunda, Carlos G. Levi, and Anton Van der Ven

Phys. Rev. Materials 5, 073604 (2021) - Published 7 July, 2021

Effect of characteristic size on the collective phonon transport in crystalline GeTe

Kanka Ghosh, Andrzej Kusiak, and Jean-Luc Battaglia

Phys. Rev. Materials 5, 073605 (2021) - Published 9 July, 2021

Transition between Hall-Petch and inverse Hall-Petch behavior in nanocrystalline silicon carbide

Saeed Zare Chavoshi, Paulo S. Branicio, and Qi An

Phys. Rev. Materials 5, 073606 (2021) - Published 27 July, 2021

Dynamic glass transition dramatically accelerates crack propagation in rubberlike solids

Atsushi Kubo, Naoyuki Sakumichi, Yoshihiro Morishita, Ko Okumura, Katsuhiko Tsunoda, Kenji Urayama, and Yoshitaka Umeno

Phys. Rev. Materials 5, 073608 (2021) - Published 29 July, 2021

Elastic dipole tensor of a defect at a finite temperature: Definition and properties

Pui-Wai Ma and S. L. Dudarev

Phys. Rev. Materials 5, 073609 (2021) - Published 30 July, 2021

Development of new methods for materials

EDITORS' SUGGESTION

Finite-temperature interplay of structural stability, chemical complexity, and elastic properties of bcc multicomponent alloys from ab initio trained machine-learning potentials

Konstantin Gubaev, Yuji Ikeda, Ferenc Tasnádi, Jörg Neugebauer, Alexander V. Shapeev, Blazej Grabowski, and Fritz Körmann

Phys. Rev. Materials 5, 073801 (2021) - Published 8 July, 2021

Reduction of bright exciton lifetimes by radiation-induced disorder

Christopher N. Singh, Xiang-Yang Liu, Blas Pedro Uberuaga, and Stephen J. Tobin

Phys. Rev. Materials 5, 073802 (2021) - Published 15 July, 2021

Two-dimensional materials

Ab-initio and Monte Carlo study of Fe-based two-dimensional magnets at borophene supported by Ag(111) surface

Božidar N. Šoškić, Srdjan Stavrić, and Željko Šljivančanin

Phys. Rev. Materials 5, 074001 (2021) - Published 1 July, 2021

Insensitivity of the striped charge orders in ${IrTe}_{2}$ to alkali surface doping implies their structural origin

M. Rumo, A. Pulkkinen, B. Salzmann, G. Kremer, B. Hildebrand, K. Y. Ma, F. O. von Rohr, C. W. Nicholson, T. Jaouen, and C. Monney

Phys. Rev. Materials 5, 074002 (2021) - Published 2 July, 2021

Stability and energetics of two-dimensional surface crystals in liquid AuSi thin films and nanoscale droplets

Hailong Wang, Mengyuan Wang, Alireza Shahabi, Alain Karma, and Moneesh Upmanyu

Phys. Rev. Materials 5, 074003 (2021) - Published 12 July, 2021

Dy adsorption on and intercalation under graphene on 6H-SiC(0001) surface from first-principles calculations

Yong Han, James W. Evans, and Michael C. Tringides

Phys. Rev. Materials 5, 074004 (2021) - Published 21 July, 2021

Exciton-driven linear and nonlinear optical responses in metal monoxide monolayers $M O$ ( $M = Mg$ ,Ca,Cd) from first-principles calculations

Yi-min Ding, Xiaomin Nie, and Youyong Li

Phys. Rev. Materials 5, 074005 (2021) - Published 22 July, 2021

Enhanced interlayer interactions in Ni-doped ${MoS}_{2}$ , and structural and electronic signatures of doping site

Rijan Karkee, Enrique Guerrero, and David A. Strubbe

Phys. Rev. Materials 5, 074006 (2021) - Published 23 July, 2021

Fluorination of graphene leads to susceptibility for nanopore formation by highly charged ion impact

S. Creutzburg, M. Mergl, R. Hübner, I. Jirka, D. Erb, R. Heller, A. Niggas, P. L. Grande, F. Aumayr, R. A. Wilhelm, M. Kalbac, and S. Facsko

Phys. Rev. Materials 5, 074007 (2021) - Published 26 July, 2021

Topological and Dirac materials

Intersecting topological nodal ring and nodal wall states in superhard superconductor ${FeB}_{4}$

Feng Zhou, Ying Liu, Jianhua Wang, Minquan Kuang, Tie Yang, Hong Chen, Xiaotian Wang, and Zhenxiang Cheng

Phys. Rev. Materials 5, 074201 (2021) - Published 29 July, 2021

Magnetic, ferroelectric, and multiferroic materials

Ultrafast measurements of the interfacial spin Seebeck effect in Au and rare-earth iron-garnet bilayers

Víctor H. Ortiz, Michael J. Gomez, Yawen Liu, Mohammed Aldosary, Jing Shi, and Richard B. Wilson

Phys. Rev. Materials 5, 074401 (2021) - Published 1 July, 2021

Effect of correlated oxide electrodes on disorder pinning and thermal roughening of ferroelectric domain walls in epitaxial $Pb {Zr}_{0.2} {Ti}_{0.8} O_{3}$ thin films

Kun Wang, Yifei Hao, Le Zhang, Yuanyuan Zhang, Xuegang Chen, and Xia Hong

Phys. Rev. Materials 5, 074402 (2021) - Published 9 July, 2021

Family of anisotropic spin glasses ${Ba}_{1 – x} {La}_{1 + x} Mn O_{4 + δ}$

Mirela Dragomir, Iztok Arčon, Paul A. Dube, Jeremiah C. Beam, Andrew P. Grosvenor, Graham King, and John E. Greedan

Phys. Rev. Materials 5, 074403 (2021) - Published 9 July, 2021

Drastic reduction of the $R$ -Fe exchange in interstitially modified ${(Nd, Ho)}_{2} {Fe}_{14} B$ compounds probed by megagauss magnetic fields

N. V. Kostyuchenko, I. S. Tereshina, E. A. Tereshina-Chitrova, L. A. Ivanov, M. Paukov, D. I. Gorbunov, A. V. Andreev, M. Doerr, G. A. Politova, A. K. Zvezdin, S. V. Veselova, A. P. Pyatakov, A. Miyata, O. Drachenko, and O. Portugall

Phys. Rev. Materials 5, 074404 (2021) - Published 9 July, 2021

Above-room-temperature coupling between ferroelastic domains and magnetism in an organic-inorganic hybrid: $CsCu {(HCOO)}_{2} Cl$

Junyan Zhou, Shifeng Jin, Ruijin Sun, Congcong Chai, Munan Hao, Xin Zhong, and Xiaolong Chen

Phys. Rev. Materials 5, 074405 (2021) - Published 14 July, 2021

Magnetic-order-induced ferroelectric polarization in the polar antiferromagnets $R FeW O_{6}$ (R = Sm, Gd, Er, and Tm)

Premakumar Yanda, Swarnamayee Mishra, and A. Sundaresan

Phys. Rev. Materials 5, 074406 (2021) - Published 15 July, 2021

Quantitative comparison of electrically induced spin and orbital polarizations in heavy-metal/ $3 d$ -metal bilayers

Leandro Salemi, Marco Berritta, and Peter M. Oppeneer

Phys. Rev. Materials 5, 074407 (2021) - Published 16 July, 2021

Ferroelectricity in strained ${Hf}_{2} {CF}_{2}$ monolayer

Ziwen Wang, Ning Ding, Churen Gui, Shan-Shan Wang, Ming An, and Shuai Dong

Phys. Rev. Materials 5, 074408 (2021) - Published 23 July, 2021

Probing exchange bias at the surface of a doped ferrimagnetic insulator

Yang Wang, Xiao Wang, Andy T. Clark, Hang Chen, Xuemei M. Cheng, John W. Freeland, and John Q. Xiao

Phys. Rev. Materials 5, 074409 (2021) - Published 26 July, 2021

Insights into the atomic structure of the interface of ferroelectric ${Hf}_{0.5} {Zr}_{0.5} O_{2}$ grown epitaxially on ${La}_{2 / 3} {Sr}_{1 / 3} Mn O_{3}$

Saúl Estandía, Tengfei Cao, Rohan Mishra, Ignasi Fina, Florencio Sánchez, and Jaume Gazquez

Phys. Rev. Materials 5, 074410 (2021) - Published 28 July, 2021

Semiconducting materials

Optical and excitonic properties of transition metal oxide perovskites by the Bethe-Salpeter equation

Lorenzo Varrassi, Peitao Liu, Zeynep Ergönenc Yavas, Menno Bokdam, Georg Kresse, and Cesare Franchini

Phys. Rev. Materials 5, 074601 (2021) - Published 9 July, 2021

Theoretical and experimental study of the nitrogen-vacancy center in 4H-SiC

Yizhi Zhu, Berk Kovos, Mykyta Onizhuk, David Awschalom, and Giulia Galli

Phys. Rev. Materials 5, 074602 (2021) - Published 27 July, 2021

Narrow-gap semiconducting behavior in antiferromagnetic ${Eu}_{11} {InSb}_{9}$

S. S. Fender, S. M. Thomas, F. Ronning, E. D. Bauer, J. D. Thompson, and P. F. S. Rosa

Phys. Rev. Materials 5, 074603 (2021) - Published 29 July, 2021

Superconducting materials

Superconductivity and magnetism in $R_{4} {Be}_{33} {Pt}_{16}$ $(R = Y, La - Nd, Sm - Lu)$ : A family of crystallographically complex noncentrosymmetric compounds

E. Svanidze, A. Amon, M. Nicklas, Yu. Prots, M. Juckel, H. Rosner, U. Burkhardt, M. Avdeev, Yu. Grin, and A. Leithe-Jasper

Phys. Rev. Materials 5, 074801 (2021) - Published 14 July, 2021

Superconductivity in ${Ti}_{67} {Zr}_{19} {Nb}_{11.5} {Sn}_{2.5}$ shape memory alloy

M. Egilmez, O. Batal, W. Abuzaid, Z. Salman, M. Alkhader, H. Akamine, M. Nishida, and J. W. A. Robinson

Phys. Rev. Materials 5, 074802 (2021) - Published 21 July, 2021

Conundrum of strongly coupled supercurrent flow in both under- and overdoped Bi-2212 round wires

Yavuz Oz, Jianyi Jiang, Maxime Matras, Temidayo Abiola Oloye, Fumitake Kametani, Eric E. Hellstrom, and David C. Larbalestier

Phys. Rev. Materials 5, 074803 (2021) - Published 27 July, 2021

Bulk superconductivity and Pauli paramagnetism in nearly stoichiometric ${CuCo}_{2} S_{4}$

Yu-Ying Jin, Shi-Huai Sun, Yan-Wei Cui, Qin-Qing Zhu, Liang-Wen Ji, Zhi Ren, and Guang-Han Cao

Phys. Rev. Materials 5, 074804 (2021) - Published 29 July, 2021

Other electronic materials

Thermodynamics driving the strong metal–support interaction: Titanate encapsulation of supported Pd nanocrystals

Peiyu Chen, Yakun Gao, and Martin R. Castell

Phys. Rev. Materials 5, 075001 (2021) - Published 16 July, 2021

Spin-orbital liquid in ${Ba}_{3} {CuSb}_{2} O_{9}$ stabilized by oxygen holes

Kou Takubo, Huiyuan Man, Satoru Nakatsuji, Kohei Yamamoto, Yujun Zhang, Yasuyuki Hirata, Hiroki Wadati, Akira Yasui, Takashi Mizokawa, and Daniel I. Khomskii

Phys. Rev. Materials 5, 075002 (2021) - Published 19 July, 2021

Acid-base properties of hydroxyapatite(0001) by the adsorption of probe molecules: An ab initio investigation

Albert F. B. Bittencourt, Paulo C. D. Mendes, Gustavo P. Valença, and Juarez L. F. Da Silva

Phys. Rev. Materials 5, 075003 (2021) - Published 26 July, 2021

Effect of strain on generalized stacking fault energies and plastic deformation modes in fcc-hcp polymorphic high-entropy alloys: A first-principles investigation

Stephan Schönecker, Wei Li, Levente Vitos, and Xiaoqing Li

Phys. Rev. Materials 5, 075004 (2021) - Published 26 July, 2021

Metamaterials, optical, photonic, and plasmonic materials

Robust plasmonic properties of epitaxial TiN films on highly lattice-mismatched complex oxides

Jiachang Bi, Ruyi Zhang, Shaoqin Peng, Jie Sun, Xinming Wang, Wei Chen, Liang Wu, Junhua Gao, Hongtao Cao, and Yanwei Cao

Phys. Rev. Materials 5, 075201 (2021) - Published 29 July, 2021

Materials for energy harvesting, storage, and generation

EDITORS' SUGGESTION

Charge carrier dynamics and self-trapping on ${Sb}_{2} S_{3} (100)$

Lisa Grad, Fabian O. von Rohr, Matthias Hengsberger, and Jürg Osterwalder

Phys. Rev. Materials 5, 075401 (2021) - Published 8 July, 2021

Soft, molecular, and amorphous materials

Predicting and following T1 events in dry foams from geometric features

Oskar Tainio, Leevi Viitanen, Jonatan R. Mac Intyre, Mehmet Aydin, Juha Koivisto, Antti Puisto, and Mikko Alava

Phys. Rev. Materials 5, 075601 (2021) - Published 15 July, 2021

Exploring the crystallization path of lithium disilicate through metadynamics simulations

Federica Lodesani, Francesco Tavanti, Maria Cristina Menziani, Kei Maeda, Yoichi Takato, Shingo Urata, and Alfonso Pedone

Phys. Rev. Materials 5, 075602 (2021) - Published 30 July, 2021

Materials for catalysis and electrochemistry

Theoretical study on adsorption and reaction of polymeric formic acid on the Cu(111) surface

Septia Eka Marsha Putra, Fahdzi Muttaqien, Yuji Hamamoto, Kouji Inagaki, Akitoshi Shiotari, Jun Yoshinobu, Yoshitada Morikawa, and Ikutaro Hamada

Phys. Rev. Materials 5, 075801 (2021) - Published 6 July, 2021

Nanomaterials

Flow of polar and nonpolar liquids through nanotubes: A computational study

Andrii Kyrylchuk and David Tománek

Phys. Rev. Materials 5, 076001 (2021) - Published 26 July, 2021

Pentacene growth on the (111) surface of the 1/1 Au-Al-Tb approximant: Influence of surface geometry on adsorption

Sam Coates, Ronan McGrath, Hem Raj Sharma, and Ryuji Tamura

Phys. Rev. Materials 5, 076002 (2021) - Published 26 July, 2021

ERRATA

Erratum: Machine learning for metallurgy III: A neural network potential for Al-Mg-Si [Phys. Rev. Materials 5, 053805 (2021)]

Abhinav C. P. Jain, Daniel Marchand, Albert Glensk, M. Ceriotti, and W. A. Curtin

Phys. Rev. Materials 5, 079901 (2021) - Published 9 July, 2021

Editorial Note: Design rules for modulation-doped AlAs quantum wells [Phys. Rev. Materials 1, 021002(R) (2017)]

Yoon Jang Chung, K. W. Baldwin, K. W. West, D. Kamburov, M. Shayegan, and L. N. Pfeiffer

Phys. Rev. Materials 5, 079902 (2021) - Published 27 July, 2021