Volume 1, Issue 3

August 2017

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EDITORIALS AND ANNOUNCEMENTS

Editorial: Materials Research in the Physical Review Journals

Chris Leighton, Laurens W. Molenkamp, Eli Ben-Naim, and Stephen Forrest

Phys. Rev. Materials 1, 030001 (2017) - Published 23 August, 2017

HIGHLIGHTED ARTICLES

EDITORS' SUGGESTION

RAPID COMMUNICATION

Robust spin current generated by the spin Seebeck effect

Feng-Jen Chang, Jauyn Grace Lin, and Ssu-Yen Huang

Phys. Rev. Materials 1, 031401(R) (2017) - Published 30 August, 2017

Spin pumping (SP) and the spin Seebeck effect (SSE) are widely used to generate a spin-wave spin current from ferromagnetic insulators. In this work, the authors show that while SP is significantly reduced in a polycrystalline yttrium iron garnet (YIG), the SSE is insensitive to the crystal structure. This discovery not only offers new insights into the mechanisms between the coherently driven SP and the noncoherently excited SSE but also demonstrates that the robust spin current generated by the SSE is a uniquely powerful tool to study the physics of the pure spin current in spintronics.

EDITORS' SUGGESTION

RAPID COMMUNICATION

Dense superconducting phases of copper-bismuth at high pressure

Maximilian Amsler and Chris Wolverton

Phys. Rev. Materials 1, 031801(R) (2017) - Published 28 August, 2017

Extensive $a b$ $i n i t i o$ structural search resulted in the discovery of unexpected copper-bismuth compounds at high pressures. Bismuth, one of the heaviest stable elements, persistently refuses to mix with many other elements to form stable compounds. However, recent studies have shown that bismuth can be forced to bond with copper by squeezing them together using sufficiently high pressures, resulting in Cu $_{11}$ Bi $_{7}$ and CuBi. In this work, the authors show that a new material, Cu $_{2}$ Bi, emerges at a pressure slightly below 60 GPa. At these extreme conditions, the Bi lone electron pairs are stereochemically inactive, allowing a denser packing of the constituent elements than in Cu $_{11}$ Bi $_{7}$ and CuBi. According to their calculations, Cu $_{2}$ Bi is a conventional superconductor with a transition temperature above the values of any other Cu-Bi compound.

EDITORS' SUGGESTION

RAPID COMMUNICATION

${Rb}_{2} {Ti}_{2} O_{5}$ : Superionic conductor with colossal dielectric constant

Rémi Federicci, Stéphane Holé, Aurelian Florin Popa, Luc Brohan, Benoît Baptiste, Silvana Mercone, and Brigitte Leridon

Phys. Rev. Materials 1, 032001(R) (2017) - Published 30 August, 2017

A colossal dielectric constant is demonstrated (up to 109) in the lamellar perovskite titanate Rb $_{2}$ Ti $_{2}$ O $_{5}$ at room temperature. Due to a combination of high purely internal ionic conduction and immaterial electronic conduction, this material realizes almost a metallic dielectric constant at low frequency, while remaining insulating when connected to metallic electrodes. This crystalline material, behaving like a giant dipole, is of great interest for application to supercapacitors.

EDITORS' SUGGESTION

Origin of tension-compression asymmetry in ultrafine-grained fcc metals

T. Tsuru

Phys. Rev. Materials 1, 033604 (2017) - Published 9 August, 2017

Ultrafine-grained Al exhibits remarkable tension/compression asymmetry of yield stress. Large-scale atomistic simulations and dislocation theory reveal that the yield event is not related to intragranular dislocations but caused by dislocation nucleation from the grain boundaries (GBs). Dislocation core associated with the stacking fault energy is strongly affected by the external stress in Al; the dissociation of perfect dislocation is stabilized by high tensile stress. These dislocations are more likely to be nucleated from GBs with lower yield stress. The mechanism, which is completely different from well-known mechanisms for nanocrystalline and amorphous metals, is unique to high-strength UFG metals.

EDITORS' SUGGESTION

Combining electronic structure and many-body theory with large databases: A method for predicting the nature of $4 f$ states in Ce compounds

H. C. Herper, T. Ahmed, J. M. Wills, I. Di Marco, T. Björkman, D. Iuşan, A. V. Balatsky, and O. Eriksson

Phys. Rev. Materials 1, 033802 (2017) - Published 28 August, 2017

Computational materials design is becoming a critical tool to classify and predict materials. One recent trend is the materials genome approach, where large data-bases of relevant materials specific properties are coupled to functionality and materials properties. Such a database has been constructed for materials where electrons start filling the $f$ -shell, and it contains information of thousands of compounds (FESD). Based on this information we have made a first characterization of (mostly cubic) Ce compounds using a combination of $a b$ $i n i t i o$ electronic structure methods, many-body physics and information theory. We demonstrate that the hybridization function of $f$ -states serves as an excellent diagnostic, to classify the materials regarding their localization and their Kondo correlations. Guidelines for how to change the degree of localization and the Kondo behavior are also presented. The approach has a high predictive power and is not restricted to Ce-based systems.

EDITORS' SUGGESTION

Crystal structure and magnetic modulation in $β - C e_{2} O_{2} FeS e_{2}$

Chun-Hai Wang, C. M. Ainsworth, S. D. Champion, G. A. Stewart, M. C. Worsdale, T. Lancaster, S. J. Blundell, Helen E. A. Brand, and John S. O. Evans

Phys. Rev. Materials 1, 034403 (2017) - Published 11 August, 2017

Mixed anion compounds offer materials scientist new ways to control the structures and physical properties of materials—the mixed anion iron oxyarsenide superconductors are one prominent example of this. In this article Wang and co-workers describe an order-disorder transition at one Fe site in Ce $_{2}$ O $_{2}$ FeSe $_{2}$ and the complex low-temperature incommensurate magnetic structure that results from competing magnetic interactions between one-dimensional chains of corner-sharing FeSe $_{4}$ tetrahedra and edge-sharing FeSe $_{4}$ O $_{2}$ octahedra. They use a combination of diffraction and spectroscopic techniques to prove their magnetic model.

RAPID COMMUNICATIONS

Crystal growth, crystallization, and kinetics

RAPID COMMUNICATION

Crystal growth in fluid flow: Nonlinear response effects

H. L. Peng, D. M. Herlach, and Th. Voigtmann

Phys. Rev. Materials 1, 030401(R) (2017) - Published 7 August, 2017

Structural and mechanical properties

RAPID COMMUNICATION

Computing elastic anisotropy to discover gum-metal-like structural alloys

I. S. Winter, M. de Jong, M. Asta, and D. C. Chrzan

Phys. Rev. Materials 1, 030601(R) (2017) - Published 11 August, 2017

Magnetic, ferroelectric, and multiferroic materials

EDITORS' SUGGESTION

RAPID COMMUNICATION

Robust spin current generated by the spin Seebeck effect

Feng-Jen Chang, Jauyn Grace Lin, and Ssu-Yen Huang

Phys. Rev. Materials 1, 031401(R) (2017) - Published 30 August, 2017

Superconducting materials

EDITORS' SUGGESTION

RAPID COMMUNICATION

Dense superconducting phases of copper-bismuth at high pressure

Maximilian Amsler and Chris Wolverton

Phys. Rev. Materials 1, 031801(R) (2017) - Published 28 August, 2017

Other electronic materials

EDITORS' SUGGESTION

RAPID COMMUNICATION

${Rb}_{2} {Ti}_{2} O_{5}$ : Superionic conductor with colossal dielectric constant

Rémi Federicci, Stéphane Holé, Aurelian Florin Popa, Luc Brohan, Benoît Baptiste, Silvana Mercone, and Brigitte Leridon

Phys. Rev. Materials 1, 032001(R) (2017) - Published 30 August, 2017

ARTICLES

Crystal growth, crystallization, and kinetics

Generalized theory of smallest diameter of metallic nanorods

Feng Du, Paul R. Elliott, and Hanchen Huang

Phys. Rev. Materials 1, 033401 (2017) - Published 9 August, 2017

Void-mediated coherency-strain relaxation and impediment of cubic-to-hexagonal transformation in epitaxial metastable metal/semiconductor $TiN / A l_{0.72} S c_{0.28} N$ multilayers

Magnus Garbrecht, Lars Hultman, Mohammed H. Fawey, Timothy D. Sands, and Bivas Saha

Phys. Rev. Materials 1, 033402 (2017) - Published 17 August, 2017

Structural and mechanical properties

Increasing the interlayer distance in layered microribbons enhances the electrically driven twisting response

Yifan Zhang, Zichao Zhou, Cheng Peng, Ran Duan, Yanke Che, and Jincai Zhao

Phys. Rev. Materials 1, 033601 (2017) - Published 7 August, 2017

Hydrogen embrittlement I. Analysis of hydrogen-enhanced localized plasticity: Effect of hydrogen on the velocity of screw dislocations in $α$ -Fe

Ivaylo H. Katzarov, Dimitar L. Pashov, and Anthony T. Paxton

Phys. Rev. Materials 1, 033602 (2017) - Published 8 August, 2017

Hydrogen embrittlement II. Analysis of hydrogen-enhanced decohesion across (111) planes in $α$ -Fe

Ivaylo H. Katzarov and Anthony T. Paxton

Phys. Rev. Materials 1, 033603 (2017) - Published 8 August, 2017

EDITORS' SUGGESTION

Origin of tension-compression asymmetry in ultrafine-grained fcc metals

T. Tsuru

Phys. Rev. Materials 1, 033604 (2017) - Published 9 August, 2017

Shear-coupled grain-boundary migration dependence on normal strain/stress

N. Combe, F. Mompiou, and M. Legros

Phys. Rev. Materials 1, 033605 (2017) - Published 10 August, 2017

Lattice softening in body-centered-cubic lithium-magnesium alloys

I. S. Winter, T. Tsuru, and D. C. Chrzan

Phys. Rev. Materials 1, 033606 (2017) - Published 11 August, 2017

Experimental and first-principles calculation study of the pressure-induced transitions to a metastable phase in $GaP O_{4}$ and in the solid solution $AlP O_{4} − GaP O_{4}$

E. Angot, B. Huang, C. Levelut, R. Le Parc, P. Hermet, A. S. Pereira, G. Aquilanti, G. Frapper, O. Cambon, and J. Haines

Phys. Rev. Materials 1, 033607 (2017) - Published 15 August, 2017

Novel B19′ strain glass with large recoverable strain

Qianglong Liang, Dong Wang, Jian Zhang, Yuanchao Ji, Xiangdong Ding, Yu Wang, Xiaobing Ren, and Yunzhi Wang

Phys. Rev. Materials 1, 033608 (2017) - Published 22 August, 2017

Surface reconstruction of fluorites in vacuum and aqueous environment

Giuseppe Fisicaro, Michael Sicher, Maximilian Amsler, Santanu Saha, Luigi Genovese, and Stefan Goedecker

Phys. Rev. Materials 1, 033609 (2017) - Published 23 August, 2017

Thermomechanical response of NiTi shape-memory nanoprecipitates in TiV alloys

S. B. Maisel, W.-S. Ko, J.-L. Zhang, B. Grabowski, and J. Neugebauer

Phys. Rev. Materials 1, 033610 (2017) - Published 30 August, 2017

Development of new methods for materials

Novel low-dose imaging technique for characterizing atomic structures through scanning transmission electron microscope

Chia-Ping Su, Wei-Jhe Syu, Chien-Nan Hsiao, Ping-Shan Lai, and Chien-Chun Chen

Phys. Rev. Materials 1, 033801 (2017) - Published 8 August, 2017

EDITORS' SUGGESTION

Combining electronic structure and many-body theory with large databases: A method for predicting the nature of $4 f$ states in Ce compounds

H. C. Herper, T. Ahmed, J. M. Wills, I. Di Marco, T. Björkman, D. Iuşan, A. V. Balatsky, and O. Eriksson

Phys. Rev. Materials 1, 033802 (2017) - Published 28 August, 2017

One-hundred-three compound band-structure benchmark of post-self-consistent spin-orbit coupling treatments in density functional theory

William P. Huhn and Volker Blum

Phys. Rev. Materials 1, 033803 (2017) - Published 30 August, 2017

Optimizing coating performance for diffusion under cyclic moisture exposure

Aaron J. Feickert and Alexander J. Wagner

Phys. Rev. Materials 1, 033804 (2017) - Published 31 August, 2017

Two-dimensional materials

Interactions between copper and transition metal dichalcogenides: A density functional theory study

Benjamin A. Helfrecht, David M. Guzman, Nicolas Onofrio, and Alejandro H. Strachan

Phys. Rev. Materials 1, 034001 (2017) - Published 3 August, 2017

Plasma-enhanced pulsed-laser deposition of single-crystalline $M o_{2} C$ ultrathin superconducting films

Fan Zhang, Zhi Zhang, Huichao Wang, Cheuk Ho Chan, Ngai Yui Chan, Xin Xin Chen, and Ji-Yan Dai

Phys. Rev. Materials 1, 034002 (2017) - Published 21 August, 2017

Topological and Dirac materials

Low-energy surface states in the normal state of $α − {PdBi}_{2}$ superconductor

Hongchul Choi, Madhab Neupane, T. Sasagawa, Elbert E. M. Chia, and Jian-Xin Zhu

Phys. Rev. Materials 1, 034201 (2017) - Published 25 August, 2017

Magnetic, ferroelectric, and multiferroic materials

Optical properties of titanium-doped lithium niobate from time-dependent density-functional theory

Michael Friedrich, W. G. Schmidt, Arno Schindlmayr, and Simone Sanna

Phys. Rev. Materials 1, 034401 (2017) - Published 1 August, 2017

Observation of unusual ferromagnetic cluster glass behavior in CrAlGe

M. U. Khan, J. A. Brock, A. Provino, C. Belfortini, and P. Manfrinetti

Phys. Rev. Materials 1, 034402 (2017) - Published 10 August, 2017

EDITORS' SUGGESTION

Crystal structure and magnetic modulation in $β - C e_{2} O_{2} FeS e_{2}$

Chun-Hai Wang, C. M. Ainsworth, S. D. Champion, G. A. Stewart, M. C. Worsdale, T. Lancaster, S. J. Blundell, Helen E. A. Brand, and John S. O. Evans

Phys. Rev. Materials 1, 034403 (2017) - Published 11 August, 2017

High-throughput screening for antiferromagnetic Heusler compounds using density functional theory

Jan Balluff, Kevin Diekmann, Günter Reiss, and Markus Meinert

Phys. Rev. Materials 1, 034404 (2017) - Published 14 August, 2017

Reentrance of low-temperature nonmetallic phase of $L a_{2 / 3} S r_{1 / 3} Mn O_{3}$ (110) thin films

Lin Li, Zhaoliang Liao, Zhenyu Diao, Rongying Jin, E. W. Plummer, Jiandong Guo, and Jiandi Zhang

Phys. Rev. Materials 1, 034405 (2017) - Published 22 August, 2017

Exchange striction driven magnetodielectric effect and potential photovoltaic effect in polar CaOFeS

Yang Zhang, Lingfang Lin, Jun-Jie Zhang, Xin Huang, Ming An, and Shuai Dong

Phys. Rev. Materials 1, 034406 (2017) - Published 30 August, 2017

Semiconducting materials

Strong effect of electron-phonon interaction on the lattice thermal conductivity in 3C-SiC

Tianshi Wang, Zhigang Gui, Anderson Janotti, Chaoying Ni, and Prashant Karandikar

Phys. Rev. Materials 1, 034601 (2017) - Published 3 August, 2017

Band engineering of GaSbN alloy for solar fuel applications

Qing Shi, Ying-Chih Chen, Faqrul A. Chowdhury, Zetian Mi, Vincent Michaud-Rioux, and Hong Guo

Phys. Rev. Materials 1, 034602 (2017) - Published 4 August, 2017

Thermopower modulation clarification of the intrinsic effective mass in transparent oxide semiconductor $BaSn O_{3}$

Anup V. Sanchela, Takaki Onozato, Bin Feng, Yuichi Ikuhara, and Hiromichi Ohta

Phys. Rev. Materials 1, 034603 (2017) - Published 4 August, 2017

Electrical detection of spin accumulation and relaxation in $p$ -type germanium

M. Kawano, M. Ikawa, K. Santo, S. Sakai, H. Sato, S. Yamada, and K. Hamaya

Phys. Rev. Materials 1, 034604 (2017) - Published 14 August, 2017

Metalorganic vapor phase epitaxy growth, transmission electron microscopy, and magneto-optical spectroscopy of individual ${InAs}_{x} P_{1 - x} / {Ga}_{0.5} {In}_{0.5} P$ quantum dots

O. Del Pozo-Zamudio, J. Puebla, A. Krysa, R. Toro, A. M. Sanchez, R. Beanland, A. I. Tartakovskii, M. S. Skolnick, and E. A. Chekhovich

Phys. Rev. Materials 1, 034605 (2017) - Published 21 August, 2017

Incorporation of Bi atoms in InP studied at the atomic scale by cross-sectional scanning tunneling microscopy

C. M. Krammel, M. Roy, F. J. Tilley, P. A. Maksym, L. Y. Zhang, P. Wang, K. Wang, Y. Y. Li, S. M. Wang, and P. M. Koenraad

Phys. Rev. Materials 1, 034606 (2017) - Published 24 August, 2017

Superconducting materials

Correlated electron state in ${CeCu}_{2} {Si}_{2}$ controlled through Si to P substitution

Y. Lai, S. M. Saunders, D. Graf, A. Gallagher, K.-W. Chen, F. Kametani, T. Besara, T. Siegrist, A. Shekhter, and R. E. Baumbach

Phys. Rev. Materials 1, 034801 (2017) - Published 18 August, 2017

Materials for energy harvesting, storage, and generation

Monte Carlo simulations of disorder in $ZnSn N_{2}$ and the effects on the electronic structure

Stephan Lany, Angela N. Fioretti, Paweł P. Zawadzki, Laura T. Schelhas, Eric S. Toberer, Andriy Zakutayev, and Adele C. Tamboli

Phys. Rev. Materials 1, 035401 (2017) - Published 10 August, 2017

Influence of humidity on performance and microscopic dynamics of an ionic liquid in supercapacitor

Naresh C. Osti, Boris Dyatkin, Matthew W. Thompson, Felix Tiet, Pengfei Zhang, Sheng Dai, Madhusudan Tyagi, Peter T. Cummings, Yury Gogotsi, David J. Wesolowski, and Eugene Mamontov

Phys. Rev. Materials 1, 035402 (2017) - Published 11 August, 2017

Compensation of band-edge positions in titanium-doped ${Ta}_{3} N_{5}$ photoanode for enhanced water splitting performance: A first-principles insight

Guozheng Fan, Xin Wang, Hongwei Fu, Jianyong Feng, Zhaosheng Li, and Zhigang Zou

Phys. Rev. Materials 1, 035403 (2017) - Published 18 August, 2017

Hole localization in ${Fe}_{2} O_{3}$ from density functional theory and wave-function-based methods

Narjes Ansari, Kanchan Ulman, Matteo Farnesi Camellone, Nicola Seriani, Ralph Gebauer, and Simone Piccinin

Phys. Rev. Materials 1, 035404 (2017) - Published 29 August, 2017

Soft, molecular, and amorphous materials

Optimizing the network topology of block copolymer liquid crystal elastomers for enhanced extensibility and toughness

Christian Nowak and Fernando A. Escobedo

Phys. Rev. Materials 1, 035601 (2017) - Published 2 August, 2017

Fingerprints of angulon instabilities in the spectra of matrix-isolated molecules

Igor N. Cherepanov and Mikhail Lemeshko

Phys. Rev. Materials 1, 035602 (2017) - Published 8 August, 2017

First-principles study of the liquid and amorphous phases of ${In}_{2} {Te}_{3}$

D. Dragoni, S. Gabardi, and M. Bernasconi

Phys. Rev. Materials 1, 035603 (2017) - Published 14 August, 2017

Development of ferroelectricity in the smectic phases of 4-cyanoresorcinol derived achiral bent-core liquid crystals with long terminal alkyl chains

S. P. Sreenilayam, Yu. P. Panarin, J. K. Vij, A. Lehmann, M. Poppe, and C. Tschierske

Phys. Rev. Materials 1, 035604 (2017) - Published 16 August, 2017

Dependence of triboelectric charging behavior on material microstructure

Andrew E. Wang, Phwey S. Gil, Moses Holonga, Zelal Yavuz, H. Tarik Baytekin, R. Mohan Sankaran, and Daniel J. Lacks

Phys. Rev. Materials 1, 035605 (2017) - Published 23 August, 2017

Materials for catalysis and electrochemistry

Screening single-atom catalysts for methane activation: $α − A l_{2} O_{3} (0001)$ -supported Ni

Fei Gao, Shiwu Gao, and Sheng Meng

Phys. Rev. Materials 1, 035801 (2017) - Published 24 August, 2017

Nanomaterials

Steering the magnetic properties of Ni/NiO/CoO core-shell nanoparticle films: The role of core-shell interface versus interparticle interactions

Alessandro Ponti, Anna M. Ferretti, Elena Capetti, Maria Chiara Spadaro, Giovanni Bertoni, Vincenzo Grillo, Paola Luches, Sergio Valeri, and Sergio D’Addato

Phys. Rev. Materials 1, 036001 (2017) - Published 8 August, 2017

Structure of naturally hydrated ferrihydrite revealed through neutron diffraction and first-principles modeling

Helen F. Chappell, William Thom, Daniel T. Bowron, Nuno Faria, Philip J. Hasnip, and Jonathan J. Powell

Phys. Rev. Materials 1, 036002 (2017) - Published 14 August, 2017

Self-narrowing of size distributions of nanostructures by nucleation antibunching

Frank Glas and Vladimir G. Dubrovskii

Phys. Rev. Materials 1, 036003 (2017) - Published 31 August, 2017