Browse Issues:

EDITORIALS AND ANNOUNCEMENTS

Editorial: Closing the Collection on Two-Dimensional Materials and Devices

David Tománek

Phys. Rev. Materials 5, 060001 (2021) - Published 30 June, 2021

Guest Editor David Tománek reflects on the joint Collection at its closing.

HIGHLIGHTED ARTICLES

Cation and anion topotactic transformations in cobaltite thin films leading to Ruddlesden-Popper phases

I-Ting Chiu, Min-Han Lee, Shaobo Cheng, Shenli Zhang, Larry Heki, Zhen Zhang, Yahya Mohtashami, Pavel N. Lapa, Mingzhen Feng, Padraic Shafer, Alpha T. N'Diaye, Apurva Mehta, Jon A. Schuller, Giulia Galli, Shriram Ramanathan, Yimei Zhu, Ivan K. Schuller, and Yayoi Takamura

Phys. Rev. Materials 5, 064416 (2021) - Published 24 June, 2021

The ability to control a material’s physical properties by ion migration is particularly important for the design of devices for emerging applications such as neuromorphic computing, magnetoionic switches, and next-generation memory and logic devices. The perovskite oxide LaSrCoO3 is an ideal system for investigating ion migration due to its high oxygen vacancy conductivity, relatively low oxygen vacancy formation energy, and strong coupling of the magnetic and electronic properties to its oxygen stoichiometry. This paper shows that it is possible to obtain a series of electronic and magnetic phases by systematically exposing the parent perovskite oxide to highly reducing annealing conditions. Under these conditions, the movement of both oxygen and cobalt ions in and out of the lattice represents a new direction for discovery of functional materials for brain-inspired computing.

Comparing simulated specific heat of liquid polymers and oligomers to experiments

Hongyu Gao, Thalia J. L. Menzel, Martin H. Müser, and Debashish Mukherji

Phys. Rev. Materials 5, 065605 (2021) - Published 23 June, 2021

The field of atomistic simulations of polymers is in a mature stage, yet accurate predictions of their specific heat are very rare. The main difficulty stems from the quantum-mechanical nature of intramolecular vibrations. They call for either full, tedious quantum-mechanical treatments, or, for proper corrections of classical simulations. Here, the authors adopt an existing method, which defines a specific heat for a harmonic reference, to estimate the specific heat difference between classical and quantum-mechanical systems and use this as a correction factor. Thereby, they predominantly correct the stiff, high-frequency harmonic modes, while leaving the specific-heat contributions of the slow (anharmonic) modes intact. The results compare well to experimental data.

Magnetoionic control of perpendicular exchange bias

J. Zehner, D. Wolf, M. U. Hasan, M. Huang, D. Bono, K. Nielsch, K. Leistner, and G. S. D. Beach

Phys. Rev. Materials 5, L061401 (2021) - Published 21 June, 2021

Voltage control of magnetism via ionic motion (magnetoionic control) is currently a thriving approach for low-power magnetic nanodevices. Recently, fast switching and high reversibility have been achieved for proton (H+)-based magnetoionic control in all-solid devices. In this work, the authors extend such (H+)-based magnetoionic control to a perpendicular exchange bias (EB) systems by functionalizing the ferromagnetic Co layer with an underlying antiferromagnetic NiO layer. They reveal the importance of an interfacial Pd layer for the existence of perpendicular EB in this system. Importantly, they demonstrate reversible (H+)-based magnetoionic control of remanence and coercivity in such a perpendicular EB system and thoroughly discuss the underlying mechanism.

Inducing ferroelastic domains in single-crystal CsPbBr3 perovskite nanowires using atomic force microscopy

Lucas A. B. Marçal, Sandra Benter, Austin Irish, Dmitry Dzhigaev, Eitan Oksenberg, Amnon Rothman, Ella Sanders, Susanna Hammarberg, Zhaojun Zhang, Simone Sala, Alexander Björling, Eva Unger, Anders Mikkelsen, Ernesto Joselevich, Rainer Timm, and Jesper Wallentin

Phys. Rev. Materials 5, L063001 (2021) - Published 1 June, 2021

Understanding and controlling the formation and dynamics of ferroelastic domains can be key to enhance metal halide perovskite device performance, but established methods lack spatial control at the level of single domains. Here, the authors induced the formation of ferroelastic domains in CsPbBr3 nanowires using an atomic force microscope tip, and studied the structural changes using nanofocused x-ray diffraction with a 60-nm beam. The applied stress locally induced lattice tilts that define room temperature-stable ferroelastic domains, which spread spatially and terminated at {112}-type domain walls. While pristine regions show an orthorhombic (004) reflection; regions exposed to higher forces exhibit {220}-type reflections.

LETTERS

Magnetic, ferroelectric, and multiferroic materials

Magnetoionic control of perpendicular exchange bias

J. Zehner, D. Wolf, M. U. Hasan, M. Huang, D. Bono, K. Nielsch, K. Leistner, and G. S. D. Beach

Phys. Rev. Materials 5, L061401 (2021) - Published 21 June, 2021

Voltage control of magnetism via ionic motion (magnetoionic control) is currently a thriving approach for low-power magnetic nanodevices. Recently, fast switching and high reversibility have been achieved for proton (H+)-based magnetoionic control in all-solid devices. In this work, the authors extend such (H+)-based magnetoionic control to a perpendicular exchange bias (EB) systems by functionalizing the ferromagnetic Co layer with an underlying antiferromagnetic NiO layer. They reveal the importance of an interfacial Pd layer for the existence of perpendicular EB in this system. Importantly, they demonstrate reversible (H+)-based magnetoionic control of remanence and coercivity in such a perpendicular EB system and thoroughly discuss the underlying mechanism.

Superconducting materials

Single-layer T'-type nickelates: Ni1+ is Ni1+

F. Bernardini, A. Demourgues, and A. Cano

Phys. Rev. Materials 5, L061801 (2021) - Published 9 June, 2021

Materials for energy harvesting, storage, and generation

Elastocaloric effect in amorphous polymer networks undergoing mechanotropic phase transitions

J. A. Koch, J. A. Herman, and T. J. White

Phys. Rev. Materials 5, L062401 (2021) - Published 4 June, 2021

Nanomaterials

Inducing ferroelastic domains in single-crystal CsPbBr3 perovskite nanowires using atomic force microscopy

Lucas A. B. Marçal, Sandra Benter, Austin Irish, Dmitry Dzhigaev, Eitan Oksenberg, Amnon Rothman, Ella Sanders, Susanna Hammarberg, Zhaojun Zhang, Simone Sala, Alexander Björling, Eva Unger, Anders Mikkelsen, Ernesto Joselevich, Rainer Timm, and Jesper Wallentin

Phys. Rev. Materials 5, L063001 (2021) - Published 1 June, 2021

Understanding and controlling the formation and dynamics of ferroelastic domains can be key to enhance metal halide perovskite device performance, but established methods lack spatial control at the level of single domains. Here, the authors induced the formation of ferroelastic domains in CsPbBr3 nanowires using an atomic force microscope tip, and studied the structural changes using nanofocused x-ray diffraction with a 60-nm beam. The applied stress locally induced lattice tilts that define room temperature-stable ferroelastic domains, which spread spatially and terminated at {112}-type domain walls. While pristine regions show an orthorhombic (004) reflection; regions exposed to higher forces exhibit {220}-type reflections.

ARTICLES

Crystal growth, crystallization, and kinetics

Predicting carbon diffusion in cementite from first principles

Océane Buggenhoudt, Thomas Schuler, Chu-Chun Fu, and Jean-Luc Béchade

Phys. Rev. Materials 5, 063401 (2021) - Published 1 June, 2021

Relative stabilities of Si polytypes under biaxial stress: A first-principles study

Reo Kita, Masayuki Toyoda, and Susumu Saito

Phys. Rev. Materials 5, 063402 (2021) - Published 21 June, 2021

Structural and mechanical properties

Understanding first-order Raman spectra of boron carbides across the homogeneity range

Guido Roma, Kevin Gillet, Antoine Jay, Nathalie Vast, and Gaëlle Gutierrez

Phys. Rev. Materials 5, 063601 (2021) - Published 1 June, 2021

Interaction between dislocation and vacancies in magnesium oxide: Insights from atomistic simulations and elasticity theory

Marie Landeiro Dos Reis, Philippe Carrez, and Patrick Cordier

Phys. Rev. Materials 5, 063602 (2021) - Published 4 June, 2021

β-Technetium: An allotrope with a nonstandard volume-pressure relationship

Emily Siska, Dean Smith, Christian Childs, Daniel Koury, Paul M. Forster, Keith V. Lawler, and Ashkan Salamat

Phys. Rev. Materials 5, 063603 (2021) - Published 9 June, 2021

Temperature effects on the elastic and thermodynamic properties of Al1xLix and Al1xCrx alloys from first principles

Li-Yun Tian, Levente Vitos, and Raquel Lizárraga

Phys. Rev. Materials 5, 063604 (2021) - Published 25 June, 2021

Accurate and flexible neural-network interatomic potential for mixed materials: TixZr1xO2 from bulk to clusters and nanoparticles

S. Rostami, N. Seriani, S. A. Ghasemi, and R. Gebauer

Phys. Rev. Materials 5, 063605 (2021) - Published 29 June, 2021

Design of refractory compositionally complex alloys with optimal mechanical properties

Alberto Ferrari, Yury Lysogorskiy, and Ralf Drautz

Phys. Rev. Materials 5, 063606 (2021) - Published 30 June, 2021

Angular-dependent interatomic potential for large-scale atomistic simulation of iron: Development and comprehensive comparison with existing interatomic models

Sergei Starikov, Daria Smirnova, Tapaswani Pradhan, Yury Lysogorskiy, Harry Chapman, Matous Mrovec, and Ralf Drautz

Phys. Rev. Materials 5, 063607 (2021) - Published 30 June, 2021

Development of new methods for materials

Modulated-photocurrent spectroscopy of single-crystal organic semiconductor rubrene with pristine and trap-dominated surfaces

N. Vagenas, V. Podzorov, and P. Kounavis

Phys. Rev. Materials 5, 063801 (2021) - Published 1 June, 2021

Machine learning approaches for feature engineering of the crystal structure: Application to the prediction of the formation energy of cubic compounds

Prathik R. Kaundinya, Kamal Choudhary, and Surya R. Kalidindi

Phys. Rev. Materials 5, 063802 (2021) - Published 2 June, 2021

Opening band gaps of low-dimensional materials at the meta-GGA level of density functional approximations

Bimal Neupane, Hong Tang, Niraj K. Nepal, Santosh Adhikari, and Adrienn Ruzsinszky

Phys. Rev. Materials 5, 063803 (2021) - Published 21 June, 2021

Modeling the Ga/As binary system across temperatures and compositions from first principles

Giulio Imbalzano and Michele Ceriotti

Phys. Rev. Materials 5, 063804 (2021) - Published 22 June, 2021

Facile ab initio approach for self-localized polarons from canonical transformations

Nien-En Lee, Hsiao-Yi Chen, Jin-Jian Zhou, and Marco Bernardi

Phys. Rev. Materials 5, 063805 (2021) - Published 24 June, 2021

Two-dimensional materials

Localization of edge states at triangular defects in periodic MoS2 monolayers

André Niebur, Tommy Lorenz, Michael Schreiber, Gotthard Seifert, Sibylle Gemming, and Jan-Ole Joswig

Phys. Rev. Materials 5, 064001 (2021) - Published 1 June, 2021

What happens to the electronic properties of a two-dimensional material when it is not ideal anymore? In order to answer this question, the authors studied more than 150 different structural triangular defects in periodic MoS2 monolayers by means of density-functional calculations, thereby varying the defect size and their distance within the monolayer. The resulting energetic properties can be viewed as a combination of edge and bulk properties dominated by the defect size. Mid-gap edge-localized states are introduced into the density of states by the defects. The grade of orbital localization was quantified by a newly defined localization parameter.

Atomic mechanism of the phase transition in monolayer bismuthene on copper oxide

Dechun Zhou, Chao Yang, Saiyu Bu, Feng Pan, Nan Si, Pimo He, Qingmin Ji, Yunhao Lu, and Tianchao Niu

Phys. Rev. Materials 5, 064002 (2021) - Published 3 June, 2021

Interface roughness governed negative magnetoresistances in two-dimensional electron gases in AlGaN/GaN heterostructures

Ting-Ting Wang, Sining Dong, Zhi-Li Xiao, Chong Li, Wen-Cheng Yue, Bin-Xi Liang, Fei-Fan Xu, Yong-Lei Wang, Sheng-Rui Xu, Xiao-Li Lu, Jianhua Li, Chenguang Wang, Zixiong Yuan, Song-Lin Li, Guo-Zhu Sun, Bin Liu, Hai Lu, Hua-Bing Wang, and Wai-Kwong Kwok

Phys. Rev. Materials 5, 064003 (2021) - Published 10 June, 2021

Phonon dispersion of a two-dimensional boron sheet on Ag(111)

Takashi Aizawa, Shigeru Suehara, and Shigeki Otani

Phys. Rev. Materials 5, 064004 (2021) - Published 15 June, 2021

Metal/SrTiO3 two-dimensional electron gases for spin-to-charge conversion

Luis M. Vicente-Arche, Srijani Mallik, Maxen Cosset-Cheneau, Paul Noël, Diogo C. Vaz, Felix Trier, Tanay A. Gosavi, Chia-Ching Lin, Dmitri E. Nikonov, Ian A. Young, Anke Sander, Agnès Barthélémy, Jean-Philippe Attané, Laurent Vila, and Manuel Bibes

Phys. Rev. Materials 5, 064005 (2021) - Published 15 June, 2021

CrI3 revisited with a many-body ab initio theoretical approach

Tom Ichibha, Allison L. Dzubak, Jaron T. Krogel, Valentino R. Cooper, and Fernando A. Reboredo

Phys. Rev. Materials 5, 064006 (2021) - Published 21 June, 2021

Multiple control of few-layer Janus MoSSe systems

Shuanglong Liu, James N. Fry, and Hai-Ping Cheng

Phys. Rev. Materials 5, 064007 (2021) - Published 24 June, 2021

Topological and Dirac materials

Metamagnetism of few-layer topological antiferromagnets

C. Lei, O. Heinonen, A. H. MacDonald, and R. J. McQueeney

Phys. Rev. Materials 5, 064201 (2021) - Published 8 June, 2021

Electronic structure of the bond disproportionated bismuthate Ag2BiO3

Mohamed Oudah, Minu Kim, Ksenia S. Rabinovich, Kateryna Foyevtsova, Graham McNally, Berkay Kilic, Kathrin Küster, Robert Green, Alexander V. Boris, George Sawatzky, Andreas P. Schnyder, D. A. Bonn, Bernhard Keimer, and Hidenori Takagi

Phys. Rev. Materials 5, 064202 (2021) - Published 24 June, 2021

Signature of topological nontrivial band structure in Ta3SiTe6

Shubhankar Roy, Ratnadwip Singha, Arup Ghosh, and Prabhat Mandal

Phys. Rev. Materials 5, 064203 (2021) - Published 25 June, 2021

Magnetic, ferroelectric, and multiferroic materials

Magnetic ordering of the distorted kagome antiferromagnet Y3Cu9(OH)18[Cl8(OH)] prepared via optimal synthesis

W. Sun, T. Arh, M. Gomilšek, P. Koželj, S. Vrtnik, M. Herak, J.-X. Mi, and A. Zorko

Phys. Rev. Materials 5, 064401 (2021) - Published 1 June, 2021

Tuning interchain ferromagnetic instability in A2Cr3As3 ternary arsenides by chemical pressure and uniaxial strain

Giuseppe Cuono, Filomena Forte, Alfonso Romano, Xing Ming, Jianlin Luo, Carmine Autieri, and Canio Noce

Phys. Rev. Materials 5, 064402 (2021) - Published 2 June, 2021

Influence of crystalline defects on magnetic nanodomains in a rare-earth-free magnetocrystalline anisotropic alloy

Dhanalakshmi Palanisamy, András Kovács, Omkar Hegde, Rafal E. Dunin-Borkowski, Dierk Raabe, Tilmann Hickel, and Baptiste Gault

Phys. Rev. Materials 5, 064403 (2021) - Published 2 June, 2021

Charge-spin interconversion in epitaxial Pt probed by spin-orbit torques in a magnetic insulator

Peng Li, Lauren J. Riddiford, Chong Bi, Jacob J. Wisser, Xiao-Qi Sun, Arturas Vailionis, Michael J. Veit, Aaron Altman, Xiang Li, Mahendra DC, Shan X. Wang, Y. Suzuki, and Satoru Emori

Phys. Rev. Materials 5, 064404 (2021) - Published 4 June, 2021

Trilinear-coupling-driven ferroelectricity in HfO2

Francesco Delodovici, Paolo Barone, and Silvia Picozzi

Phys. Rev. Materials 5, 064405 (2021) - Published 9 June, 2021

Twin-boundary-mediated flexoelectricity in LaAlO3

Christopher A. Mizzi, Binghao Guo, and Laurence D. Marks

Phys. Rev. Materials 5, 064406 (2021) - Published 14 June, 2021

Potassium titanyl phosphate Z- and Y-cut surfaces from density-functional theory

S. Neufeld, A. Bocchini, and W. G. Schmidt

Phys. Rev. Materials 5, 064407 (2021) - Published 14 June, 2021

Relationship between A-site cation and magnetic structure in 3d5d4f double perovskite iridates Ln2NiIrO6 (Ln=La, Pr, Nd)

T. Ferreira, S. Calder, D. S. Parker, M. H. Upton, A. S. Sefat, and H.-C. zur Loye

Phys. Rev. Materials 5, 064408 (2021) - Published 16 June, 2021

Magnetostriction of AlFe2B2 in high magnetic fields

S. Sharma, A. E. Kovalev, D. J. Rebar, D. Mann, V. Yannello, M. Shatruk, A. V. Suslov, J. H. Smith, and T. Siegrist

Phys. Rev. Materials 5, 064409 (2021) - Published 17 June, 2021

Large spin-to-charge conversion in ultrathin gold-silicon multilayers

Mohammed Salah El Hadri, Jonathan Gibbons, Yuxuan Xiao, Haowen Ren, Hanu Arava, Yuzi Liu, Zhaowei Liu, Amanda Petford-Long, Axel Hoffmann, and Eric E. Fullerton

Phys. Rev. Materials 5, 064410 (2021) - Published 21 June, 2021

Spin-wave localization and guiding by magnon band structure engineering in yttrium iron garnet

Rouven Dreyer, Niklas Liebing, Eric R. J. Edwards, Andreas Müller, and Georg Woltersdorf

Phys. Rev. Materials 5, 064411 (2021) - Published 21 June, 2021

Magnetocaloric properties and specifics of the hysteresis at the first-order metamagnetic transition in Ni-doped FeRh

A. M. Chirkova, K. P. Skokov, Y. Skourski, F. Scheibel, A. Y. Karpenkov, A. S. Volegov, N. V. Baranov, K. Nielsch, L. Schultz, K.-H. Müller, T. G. Woodcock, and O. Gutfleisch

Phys. Rev. Materials 5, 064412 (2021) - Published 21 June, 2021

Highly sensitive spin-flop transition in antiferromagnetic van der Waals material MPS3 (M=Ni and Mn)

Rabindra Basnet, Aaron Wegner, Krishna Pandey, Stephen Storment, and Jin Hu

Phys. Rev. Materials 5, 064413 (2021) - Published 22 June, 2021

Large nonlinear electrostrain and piezoelectric response in nonergodic (Na,K)0.5Bi0.5TiO3: Synergy of structural disorder and tetragonal phase in proximity to a morphotropic phase boundary

Gobinda Das Adhikary, Vivek Dwij, Anatoliy Senyshyn, Vasant Sathe, and Rajeev Ranjan

Phys. Rev. Materials 5, 064414 (2021) - Published 24 June, 2021

Role of oxygen vacancies on the low-temperature dielectric relaxor behavior in epitaxial Ba0.85Ca0.15Ti0.9Zr0.1O3 thin films

Subhashree Chatterjee, Abhisikta Barman, Shubhankar Barman, Tanmay Chabri, Sohini Kar-Narayan, Anuja Datta, and Devajyoti Mukherjee

Phys. Rev. Materials 5, 064415 (2021) - Published 24 June, 2021

Cation and anion topotactic transformations in cobaltite thin films leading to Ruddlesden-Popper phases

I-Ting Chiu, Min-Han Lee, Shaobo Cheng, Shenli Zhang, Larry Heki, Zhen Zhang, Yahya Mohtashami, Pavel N. Lapa, Mingzhen Feng, Padraic Shafer, Alpha T. N'Diaye, Apurva Mehta, Jon A. Schuller, Giulia Galli, Shriram Ramanathan, Yimei Zhu, Ivan K. Schuller, and Yayoi Takamura

Phys. Rev. Materials 5, 064416 (2021) - Published 24 June, 2021

The ability to control a material’s physical properties by ion migration is particularly important for the design of devices for emerging applications such as neuromorphic computing, magnetoionic switches, and next-generation memory and logic devices. The perovskite oxide LaSrCoO3 is an ideal system for investigating ion migration due to its high oxygen vacancy conductivity, relatively low oxygen vacancy formation energy, and strong coupling of the magnetic and electronic properties to its oxygen stoichiometry. This paper shows that it is possible to obtain a series of electronic and magnetic phases by systematically exposing the parent perovskite oxide to highly reducing annealing conditions. Under these conditions, the movement of both oxygen and cobalt ions in and out of the lattice represents a new direction for discovery of functional materials for brain-inspired computing.

Understanding magnetic phase coexistence in Ru2Mn1xFexSn Heusler alloys: A neutron scattering, thermodynamic, and phenomenological analysis

Eric McCalla, Emily E. Levin, Jason E. Douglas, John G. Barker, Matthias Frontzek, Wei Tian, Rafael M. Fernandes, Ram Seshadri, and Chris Leighton

Phys. Rev. Materials 5, 064417 (2021) - Published 25 June, 2021

Magnetic properties of the Shastry-Sutherland lattice material BaNd2ZnO5

Yuto Ishii, G. Sala, M. B. Stone, V. O. Garlea, S. Calder, Jie Chen, Hiroyuki K. Yoshida, Shuhei Fukuoka, Jiaqiang Yan, Clarina dela Cruz, Mao-Hua Du, David S. Parker, Hao Zhang, Cristian D. Batista, Kazunari Yamaura, and A. D. Christianson

Phys. Rev. Materials 5, 064418 (2021) - Published 28 June, 2021

Epitaxial stabilization of thin films of the frustrated Ge-based spinels

Denis M. Vasiukov, Mikhail Kareev, Fangdi Wen, Liang Wu, Padraic Shafer, Elke Arenholz, Xiaoran Liu, and Jak Chakhalian

Phys. Rev. Materials 5, 064419 (2021) - Published 29 June, 2021

Jahn-Teller active fluoroperovskites ACrF3 (A=Na+,K+): Magnetic and thermo-optical properties

Fabian L. M. Bernal, Fredrik Lundvall, Susmit Kumar, Per-Anders S. Hansen, David S. Wragg, Helmer Fjellvåg, and Ole Martin Løvvik

Phys. Rev. Materials 5, 064420 (2021) - Published 30 June, 2021

Semiconducting materials

Imaging CdCl2 defect passivation and formation in polycrystalline CdTe films by cathodoluminescence

Thomas Bidaud, John Moseley, Mahisha Amarasinghe, Mowafak Al-Jassim, Wyatt K. Metzger, and Stéphane Collin

Phys. Rev. Materials 5, 064601 (2021) - Published 3 June, 2021

Determination of the optical bandgap of the Bernal and rhombohedral boron nitride polymorphs

Adrien Rousseau, Matthieu Moret, Pierre Valvin, Wilfried Desrat, Jiahan Li, Eli Janzen, Lianjie Xue, James H. Edgar, Guillaume Cassabois, and Bernard Gil

Phys. Rev. Materials 5, 064602 (2021) - Published 16 June, 2021

Technological implementation of a photonic Bier-Glas cavity

Jonathan Jurkat, Magdalena Moczała-Dusanowska, Martin Arentoft Jacobsen, Ana Predojević, Tobias Huber, Niels Gregersen, Sven Höfling, and Christian Schneider

Phys. Rev. Materials 5, 064603 (2021) - Published 21 June, 2021

Origin of hydrogen passivation in 4H-SiC

Xuefen Cai, Yang Yang, Hui-Xiong Deng, and Su-Huai Wei

Phys. Rev. Materials 5, 064604 (2021) - Published 22 June, 2021

Point defects in hexagonal silicon

Lin Sun, Mário R. G. Marques, Miguel A. L. Marques, and Silvana Botti

Phys. Rev. Materials 5, 064605 (2021) - Published 28 June, 2021

Dependence of the electronic structure of the EuS/InAs interface on the bonding configuration

Maituo Yu, Saeed Moayedpour, Shuyang Yang, Derek Dardzinski, Chunzhi Wu, Vlad S. Pribiag, and Noa Marom

Phys. Rev. Materials 5, 064606 (2021) - Published 29 June, 2021

Superconducting materials

Fate of doped carriers in silver fluoride cuprate analogs

Subrahmanyam Bandaru, Mariana Derzsi, Adam Grzelak, José Lorenzana, and Wojciech Grochala

Phys. Rev. Materials 5, 064801 (2021) - Published 9 June, 2021

Tuning superconductivity in Ge:Ga using Ga+ implantation energy

Kasra Sardashti, Tri D. Nguyen, Wendy L. Sarney, Asher C. Leff, Mehdi Hatefipour, Matthieu C. Dartiailh, Joseph Yuan, William Mayer, and Javad Shabani

Phys. Rev. Materials 5, 064802 (2021) - Published 22 June, 2021

Other electronic materials

Bias-dependent diffusion of a H2O molecule on metal surfaces by the first-principles method under the grand-canonical ensemble

Satoshi Hagiwara, Chunping Hu, Satomichi Nishihara, and Minoru Otani

Phys. Rev. Materials 5, 065001 (2021) - Published 1 June, 2021

Quasi-isotropic orbital magnetoresistance in lightly doped SrTiO3

Clément Collignon, Yudai Awashima, Ravi, Xiao Lin, Carl Willem Rischau, Anissa Acheche, Baptiste Vignolle, Cyril Proust, Yuki Fuseya, Kamran Behnia, and Benoit Fauqué

Phys. Rev. Materials 5, 065002 (2021) - Published 11 June, 2021

Controlling the electronic interface properties of AlOx/SrTiO3 heterostructures

Berengar Leikert, Judith Gabel, Matthias Schmitt, Martin Stübinger, Philipp Scheiderer, Louis Veyrat, Tien-Lin Lee, Michael Sing, and Ralph Claessen

Phys. Rev. Materials 5, 065003 (2021) - Published 15 June, 2021

Intrinsic versus extrinsic orbital and electronic reconstructions at complex oxide interfaces

R. J. Green, V. Zabolotnyy, M. Zwiebler, Z. Liao, S. Macke, R. Sutarto, F. He, M. Huijben, G. Rijnders, G. Koster, J. Geck, V. Hinkov, and G. A. Sawatzky

Phys. Rev. Materials 5, 065004 (2021) - Published 29 June, 2021

Metamaterials, optical, photonic, and plasmonic materials

Plasmonic properties of nonstoichiometric zirconium nitride, oxynitride thin films, and their bilayer structures

Qian Guo, Tianrun Wang, Yuehong Ren, Yujing Ran, Chang Gao, Huiping Lu, Zhaotan Jiang, and Zhi Wang

Phys. Rev. Materials 5, 065201 (2021) - Published 16 June, 2021

Materials for energy harvesting, storage, and generation

First-principles model for voids decorated by transmutation solutes: Short-range order effects and application to neutron irradiated tungsten

Duc Nguyen-Manh, Jan S. Wróbel, Michael Klimenkov, Matthew J. Lloyd, Luca Messina, and Sergei L. Dudarev

Phys. Rev. Materials 5, 065401 (2021) - Published 1 June, 2021

n- to p-type conductivity transition and band-gap renormalization in ZnO:(Cu+Te) codoped films

Alfredo Beristain-Bautista, Daniel Olguín, and Sergio Jiménez-Sandoval

Phys. Rev. Materials 5, 065402 (2021) - Published 3 June, 2021

Intrinsic thermoelectric figure of merit of bulk compositional SiGe alloys: A first-principles study

Konstanze R. Hahn, Claudio Melis, Fabio Bernardini, and Luciano Colombo

Phys. Rev. Materials 5, 065403 (2021) - Published 3 June, 2021

Penta carbides: Two-dimensional group-IV semiconductors containing C2 dimers for nanoelectronics and photocatalytic water splitting

Mehmet Emin Kilic and Kwang-Ryeol Lee

Phys. Rev. Materials 5, 065404 (2021) - Published 9 June, 2021

Reaction kinetics of the thermal decomposition of MAPbI3 thin films

Thomas Burwig and Paul Pistor

Phys. Rev. Materials 5, 065405 (2021) - Published 21 June, 2021

Soft, molecular, and amorphous materials

Bayesian estimations of orientation distribution functions from small-angle scattering enable direct prediction of mechanical stress in anisotropic materials

Patrick T. Corona, Kevin S. Silmore, Raymond Adkins, Christian Lang, Minne Paul Lettinga, James W. Swan, L. Gary Leal, and Matthew E. Helgeson

Phys. Rev. Materials 5, 065601 (2021) - Published 8 June, 2021

Origin of micrometer-scale propagation lengths of heat-carrying acoustic excitations in amorphous silicon

Taeyong Kim, Jaeyun Moon, and Austin J. Minnich

Phys. Rev. Materials 5, 065602 (2021) - Published 9 June, 2021

Ultrafast phase transitions in polyamorphic materials triggered by swift heavy ion impacts

Henrique Vázquez and Flyura Djurabekova

Phys. Rev. Materials 5, 065603 (2021) - Published 16 June, 2021

Glass transition in gels

Rui Xiao and Hai Li

Phys. Rev. Materials 5, 065604 (2021) - Published 21 June, 2021

Comparing simulated specific heat of liquid polymers and oligomers to experiments

Hongyu Gao, Thalia J. L. Menzel, Martin H. Müser, and Debashish Mukherji

Phys. Rev. Materials 5, 065605 (2021) - Published 23 June, 2021

The field of atomistic simulations of polymers is in a mature stage, yet accurate predictions of their specific heat are very rare. The main difficulty stems from the quantum-mechanical nature of intramolecular vibrations. They call for either full, tedious quantum-mechanical treatments, or, for proper corrections of classical simulations. Here, the authors adopt an existing method, which defines a specific heat for a harmonic reference, to estimate the specific heat difference between classical and quantum-mechanical systems and use this as a correction factor. Thereby, they predominantly correct the stiff, high-frequency harmonic modes, while leaving the specific-heat contributions of the slow (anharmonic) modes intact. The results compare well to experimental data.

High-frequency dynamics and test of the shoving model for the glass-forming ionic liquid Pyr14-TFSI

Kira L. Eliasen, Henriette W. Hansen, Filippa Lundin, Daniel Rauber, Rolf Hempelmann, Tage Christensen, Tina Hecksher, Aleksandar Matic, Bernhard Frick, and Kristine Niss

Phys. Rev. Materials 5, 065606 (2021) - Published 25 June, 2021

Local rules for fabricating allosteric networks

Nidhi Pashine

Phys. Rev. Materials 5, 065607 (2021) - Published 28 June, 2021

Materials for catalysis and electrochemistry

Hybrid density functional study of band gap engineering of SrTiO3 photocatalyst via doping for water splitting

Y. S. Hou, S. Ardo, and R. Q. Wu

Phys. Rev. Materials 5, 065801 (2021) - Published 14 June, 2021

Nanomaterials

Searching for cluster Lego blocks for three-dimensional and two-dimensional assemblies

Qiuying Du, Zhen Wang, Si Zhou, Jijun Zhao, and Vijay Kumar

Phys. Rev. Materials 5, 066001 (2021) - Published 3 June, 2021

Multiscale modeling of electrical conductivity of R-BAPB polyimide plus carbon nanotubes nanocomposites

S. V. Larin, S. V. Lyulin, P. A. Likhomanova, K. Yu. Khromov, A. A. Knizhnik, and B. V. Potapkin

Phys. Rev. Materials 5, 066002 (2021) - Published 22 June, 2021

Determination of localized surface phonons in nanocrystalline silicon by inelastic neutron scattering spectroscopy and its application to deuterium isotope enrichment

Takahiro Matsumoto, Ikumi Nomata, Takashi Ohhara, and Yoshihiko Kanemitsu

Phys. Rev. Materials 5, 066003 (2021) - Published 28 June, 2021

ERRATA

Sign In to Your Journals Account

Filter

Filter

Article Lookup

Enter a citation