Volume 3, Issue 10

October 2019

Browse Issues:

HIGHLIGHTED ARTICLES

FEATURED IN PHYSICS

Predicting the Curie temperature of ferromagnets using machine learning

James Nelson and Stefano Sanvito

Phys. Rev. Materials 3, 104405 (2019) - Published 10 October, 2019

A new computing experiment suggests that machine-learning algorithms can accelerate the discovery and design of new magnetic materials.

EDITORS' SUGGESTION

RAPID COMMUNICATION

Band engineering of a magnetic thin film rare-earth monopnictide: A platform for high Chern number

Hisashi Inoue, Minyong Han, Mengli Hu, Takehito Suzuki, Junwei Liu, and Joseph G. Checkelsky

Phys. Rev. Materials 3, 101202(R) (2019) - Published 21 October, 2019

This paper reports the first realization of epitaxial GdBi thin films by molecular beam epitaxy. By systematically studying the electronic and magnetic properties with varying film thicknesses from 40 nm to 5 nm, the authors found that the semimetallicity of GdBi is lifted below 9 nm while the antiferromagnetic order is maintained down to the minimum thickness. Combined with the method they have developed to stabilize an ultra-thin GdBi against atmospheric degradation, this is a step towards realizing the novel Chern insulating state with the Chern number 2 in the monolayer limit, which the authors predict by analysis of the band structure calculated by first-principles methods.

EDITORS' SUGGESTION

RAPID COMMUNICATION

Temperature-dependent magnetocrystalline anisotropy of rare earth/transition metal permanent magnets from first principles: The light $R {Co}_{5} (R = Y, La-Gd)$ intermetallics

Christopher E. Patrick and Julie B. Staunton

Phys. Rev. Materials 3, 101401(R) (2019) - Published 3 October, 2019

Rare earth/transition metal intermetallics remain the subject of much experimental and theoretical research due to their unrivaled performance as permanent magnets. A challenge when using electronic structure calculations to model these materials is accounting for the temperature-induced disorder of individual magnetic moments. Here, the authors combine crystal field theory with density-functional calculations to study the temperature-dependent magnetic anisotropy of the RCo $_{5}$ family of permanent magnets. The calculations reproduce the huge room temperature anisotropy of SmCo $_{5}$ and the spin reorientation transition temperatures of NdCo $_{5}$ , and highlight interesting 4 $f$ electron correlations in CeCo $_{5}$ and PrCo $_{5}$ . More generally, the developed framework provides a parameter-free approach to modeling rare earth/transition metal magnets at nonzero temperature.

EDITORS' SUGGESTION

Discovery of $ω$ -free high-temperature Ti-Ta- $X$ shape memory alloys from first-principles calculations

Alberto Ferrari, Alexander Paulsen, Dennis Langenkämper, David Piorunek, Christoph Somsen, Jan Frenzel, Jutta Rogal, Gunther Eggeler, and Ralf Drautz

Phys. Rev. Materials 3, 103605 (2019) - Published 21 October, 2019

The high-temperature shape memory effect in conventional Ti-Ta alloys is compromised by the formation of the detrimental $ω$ phase. This combined computational and experimental research presents the theory-guided discovery of the high-temperature shape memory alloy Ti-Ta-Sc, which, in contrast to existing state-of-the-art analogs, does not evidence any traces of $ω$ phase and thus exhibits a much more stable shape memory effect. The alloy design methodology outlined by the authors provides a viable and general strategy to eliminate the formation of this undesirable phase from the large class of technologically relevant Ti alloys.

EDITORS' SUGGESTION

Less-ordered structures of silicene on Ag(111) surface revealed by atomic force microscopy

Jo Onoda, Lingyu Feng, Keisuke Yabuoshi, and Yoshiaki Sugimoto

Phys. Rev. Materials 3, 104002 (2019) - Published 24 October, 2019

There has been a puzzling less-ordered phase in silicene formed on Ag surface—the T phase. Using high-resolution atomic force microscopy, the authors revealed that the T phase has a continuous Si honeycomb arrangement, thus forming a complete silicene sheet. They also found two types of T phase; one of which is identified by the tessellation with four different rhombi. Finding such a quasiperiodic phase of silicene might open new prospects in the field of monolayer materials.

EDITORS' SUGGESTION

Exploring possible ferromagnetism of the $LaAl O_{3} / SrTi O_{3}$ interface

P. Wittlich, H. Boschker, T. Asaba, L. Li, H. M. L. Noad, C. A. Watson, K. A. Moler, D. Daraselia, D. Japaridze, A. Shengelaya, J. Wang, J. Xia, and J. Mannhart

Phys. Rev. Materials 3, 104418 (2019) - Published 22 October, 2019

The conducting interfaces between the insulators LaAlO $_{3}$ and SrTiO $_{3}$ generate a variety of phenomena that are entirely unexpected for insulators. These phenomena include two-dimensional superconductivity and ferromagnetism. A variety of models for mechanisms causing the ferromagnetism has been proposed. By applying a broad set of local and integral measurement techniques to series of samples fabricated to be virtually free of magnetic contaminations, authors’ studies conclusively show that the LaAlO $_{3}$ -SrTiO $_{3}$ interfaces do not intrinsically induce ferromagnetism. The magnetism is caused by defects such as oxygen vacancies generated at the interfaces.

RAPID COMMUNICATIONS

Development of new methods for materials

RAPID COMMUNICATION

Accurate absolute core-electron binding energies of molecules, solids, and surfaces from first-principles calculations

J. Matthias Kahk and Johannes Lischner

Phys. Rev. Materials 3, 100801(R) (2019) - Published 14 October, 2019

RAPID COMMUNICATION

Epitaxial growth of perovskite ${SrBiO}_{3}$ film on ${SrTiO}_{3}$ by oxide molecular beam epitaxy

Fengmiao Li, Bruce A. Davidson, Ronny Sutarto, Hyungki Shin, Chong Liu, Ilya Elfimov, Kateryna Foyevtsova, Feizhou He, George A. Sawatzky, and Ke Zou

Phys. Rev. Materials 3, 100802(R) (2019) - Published 14 October, 2019

Topological and Dirac materials

RAPID COMMUNICATION

Superconductivity in ${Sn}_{1 - x} {In}_{x} Te$ thin films grown by molecular beam epitaxy

Andrea Bliesener, Junya Feng, A. A. Taskin, and Yoichi Ando

Phys. Rev. Materials 3, 101201(R) (2019) - Published 17 October, 2019

EDITORS' SUGGESTION

RAPID COMMUNICATION

Band engineering of a magnetic thin film rare-earth monopnictide: A platform for high Chern number

Hisashi Inoue, Minyong Han, Mengli Hu, Takehito Suzuki, Junwei Liu, and Joseph G. Checkelsky

Phys. Rev. Materials 3, 101202(R) (2019) - Published 21 October, 2019

Magnetic, ferroelectric, and multiferroic materials

EDITORS' SUGGESTION

RAPID COMMUNICATION

Temperature-dependent magnetocrystalline anisotropy of rare earth/transition metal permanent magnets from first principles: The light $R {Co}_{5} (R = Y, La-Gd)$ intermetallics

Christopher E. Patrick and Julie B. Staunton

Phys. Rev. Materials 3, 101401(R) (2019) - Published 3 October, 2019

Semiconducting materials

RAPID COMMUNICATION

Band gap evolution in Ruddlesden-Popper phases

Wei Li, Shanyuan Niu, Boyang Zhao, Ralf Haiges, Zhiqiang Zhang, Jayakanth Ravichandran, and Anderson Janotti

Phys. Rev. Materials 3, 101601(R) (2019) - Published 23 October, 2019

Materials for energy harvesting, storage, and generation

RAPID COMMUNICATION

Optical absorption induced by small polaron formation in transition metal oxides: The case of ${Co}_{3} O_{4}$

Tyler J. Smart, Tuan Anh Pham, Yuan Ping, and Tadashi Ogitsu

Phys. Rev. Materials 3, 102401(R) (2019) - Published 14 October, 2019

ARTICLES

Crystal growth, crystallization, and kinetics

Superconductivity at 48 K of heavily hydrogen-doped SmFeAsO epitaxial films grown by topotactic chemical reaction using $Ca H_{2}$

Jumpei Matsumoto, Kota Hanzawa, Masato Sasase, Silvia Haindl, Takayoshi Katase, Hidenori Hiramatsu, and Hideo Hosono

Phys. Rev. Materials 3, 103401 (2019) - Published 3 October, 2019

Deterministic three-dimensional self-assembly of Si through a rimless and topology-preserving dewetting regime

Meher Naffouti, Marco Salvalaglio, Thomas David, Jean-Benoît Claude, Monica Bollani, Axel Voigt, Abdelmalek Benkouider, Luc Favre, Antoine Ronda, Isabelle Berbezier, Anne Delobbe, Arnaud Houel, and Marco Abbarchi

Phys. Rev. Materials 3, 103402 (2019) - Published 7 October, 2019

Growth of ${In}_{2} O_{3}$ (111) thin films with optimized surfaces

Giada Franceschi, Margareta Wagner, Jakob Hofinger, Tomáš Krajňák, Michael Schmid, Ulrike Diebold, and Michele Riva

Phys. Rev. Materials 3, 103403 (2019) - Published 10 October, 2019

Thermodynamic model for metalorganic vapor-phase epitaxy of N-polar group-III nitrides in step-flow growth mode: Hydrogen, competitive adsorption, and configuration entropy

Takashi Hanada

Phys. Rev. Materials 3, 103404 (2019) - Published 31 October, 2019

Structural and mechanical properties

Exponent for the power-law relation between activation energy for dislocation nucleation and applied stress

Anik H. M. Faisal and Christopher R. Weinberger

Phys. Rev. Materials 3, 103601 (2019) - Published 2 October, 2019

Atomistic simulation of defect-dislocation interactions in concentrated solid-solution alloys

Shijun Zhao, Yuri Osetsky, and Yanwen Zhang

Phys. Rev. Materials 3, 103602 (2019) - Published 8 October, 2019

Coupling 2D atomistic information to 3D kink-pair enthalpy models of screw dislocations in bcc metals

Sicong He, Emma Overly, Vasily Bulatov, Jaime Marian, and David Cereceda

Phys. Rev. Materials 3, 103603 (2019) - Published 15 October, 2019

Hidden structural transition in epitaxial ${Ca}_{0.5} {Sr}_{0.5} {IrO}_{3} / {SrTiO}_{3}$ thin film

W. T. Jin, H. Gretarsson, S. Y. Jang, Chang-Yong Kim, T. W. Noh, and Young-June Kim

Phys. Rev. Materials 3, 103604 (2019) - Published 17 October, 2019

EDITORS' SUGGESTION

Discovery of $ω$ -free high-temperature Ti-Ta- $X$ shape memory alloys from first-principles calculations

Alberto Ferrari, Alexander Paulsen, Dennis Langenkämper, David Piorunek, Christoph Somsen, Jan Frenzel, Jutta Rogal, Gunther Eggeler, and Ralf Drautz

Phys. Rev. Materials 3, 103605 (2019) - Published 21 October, 2019

Emerging proton conductivity at the interface between insulating $NdGa O_{3}$ and $BaZr O_{3}$

Francesca Zarotti, Roberto Felici, Vittorio Foglietti, Zhao Liu, Nan Yang, and Giuseppe Balestrino

Phys. Rev. Materials 3, 103606 (2019) - Published 24 October, 2019

Formation window of gas bubble superlattice in molybdenum under ion implantation

Cheng Sun, David J. Sprouster, Yongfeng Zhang, Di Chen, Yongqiang Wang, Lynne E. Ecker, and Jian Gan

Phys. Rev. Materials 3, 103607 (2019) - Published 31 October, 2019

Development of new methods for materials

Cubic and tetragonal perovskites from the random phase approximation

Fanhao Jia, Georg Kresse, Cesare Franchini, Peitao Liu, Jian Wang, Alessandro Stroppa, and Wei Ren

Phys. Rev. Materials 3, 103801 (2019) - Published 2 October, 2019

Elastodiffusion and cluster mobilities using kinetic Monte Carlo simulations: Fast first-passage algorithms for reversible diffusion processes

Manuel Athènes, Savneet Kaur, Gilles Adjanor, Thomas Vanacker, and Thomas Jourdan

Phys. Rev. Materials 3, 103802 (2019) - Published 8 October, 2019

Towards predictive band gaps for halide perovskites: Lessons from one-shot and eigenvalue self-consistent $G W$

Linn Leppert, Tonatiuh Rangel, and Jeffrey B. Neaton

Phys. Rev. Materials 3, 103803 (2019) - Published 17 October, 2019

Two-dimensional materials

Titanium contacts to $Mo S_{2}$ with interfacial oxide: Interface chemistry and thermal transport

Keren M. Freedy, David H. Olson, Patrick E. Hopkins, and Stephen J. McDonnell

Phys. Rev. Materials 3, 104001 (2019) - Published 4 October, 2019

EDITORS' SUGGESTION

Less-ordered structures of silicene on Ag(111) surface revealed by atomic force microscopy

Jo Onoda, Lingyu Feng, Keisuke Yabuoshi, and Yoshiaki Sugimoto

Phys. Rev. Materials 3, 104002 (2019) - Published 24 October, 2019

Ion intercalation engineering of electronic properties of two-dimensional crystals of $2 H − {TaSe}_{2}$

Yueshen Wu, Hui Xing, Chao-Sheng Lian, Hailong Lian, Jiaming He, Wenhui Duan, Jinyu Liu, Zhiqiang Mao, and Ying Liu

Phys. Rev. Materials 3, 104003 (2019) - Published 28 October, 2019

Topological and Dirac materials

Topological band crossings in epitaxial strained SnTe

Sotirios Fragkos, Roberto Sant, Carlos Alvarez, Evangelos Golias, Jose Marquez-Velasco, Polychronis Tsipas, Dimitra Tsoutsou, Sigiava Aminalragia-Giamini, Evangelia Xenogiannopoulou, Hanako Okuno, Gilles Renaud, Oliver Rader, and Athanasios Dimoulas

Phys. Rev. Materials 3, 104201 (2019) - Published 14 October, 2019

Magnetic, ferroelectric, and multiferroic materials

Physical properties and thermal stability of ${Fe}_{5 - x} {GeTe}_{2}$ single crystals

Andrew F. May, Craig A. Bridges, and Michael A. McGuire

Phys. Rev. Materials 3, 104401 (2019) - Published 1 October, 2019

Dipolar Cairo lattice: Geometrical frustration and short-range correlations

Michael Saccone, Kevin Hofhuis, Yen-Lin Huang, Scott Dhuey, Zuhuang Chen, Andreas Scholl, Rajesh V. Chopdekar, Sebastiaan van Dijken, and Alan Farhan

Phys. Rev. Materials 3, 104402 (2019) - Published 7 October, 2019

Tuning of multiferroic order with Co doping in ${CuCr}_{2} O_{4}$ : Interplay between structure and orbital order

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

Phys. Rev. Materials 3, 104403 (2019) - Published 8 October, 2019

Influence of flexoelectricity on the spin cycloid in (110)-oriented $BiFe O_{3}$ films

D. Sando, F. Appert, S. R. Burns, Q. Zhang, Y. Gallais, A. Sacuto, M. Cazayous, V. Garcia, S. Fusil, C. Carrétéro, J. M. Le Breton, A. Barthélémy, M. Bibes, J. Juraszek, and V. Nagarajan

Phys. Rev. Materials 3, 104404 (2019) - Published 9 October, 2019

FEATURED IN PHYSICS

Predicting the Curie temperature of ferromagnets using machine learning

James Nelson and Stefano Sanvito

Phys. Rev. Materials 3, 104405 (2019) - Published 10 October, 2019

A new computing experiment suggests that machine-learning algorithms can accelerate the discovery and design of new magnetic materials.

Realization of ordered magnetic skyrmions in thin films at ambient conditions

Ryan D. Desautels, Lisa DeBeer-Schmitt, Sergio A. Montoya, Julie A. Borchers, Soong-Geun Je, Nan Tang, Mi-Young Im, Michael R. Fitzsimmons, Eric E. Fullerton, and Dustin A. Gilbert

Phys. Rev. Materials 3, 104406 (2019) - Published 10 October, 2019

Double-cell superstructure and vacancy ordering in tensile-strained metallic thin films of $P r_{0.50} C a_{0.50} Co O_{3}$ on $LaAl O_{3}$

Jessica Padilla-Pantoja, Xavier Torrelles, Jaume Gazquez, Juan Rubio-Zuazo, Javier Blasco, Javier Herrero-Martín, and Jose Luis García-Muñoz

Phys. Rev. Materials 3, 104407 (2019) - Published 10 October, 2019

Effect of Ge substitution on magnetic properties in the itinerant chiral magnet MnSi

Seno Aji, Hidesato Ishida, Daisuke Okuyama, Kazuhiro Nawa, Tao Hong, and Taku J. Sato

Phys. Rev. Materials 3, 104408 (2019) - Published 14 October, 2019

Case study of bilayered spin- $\frac{1}{2}$ square lattice compound $VO {(HCOO)}_{2} \cdot (H_{2} O)$

S. Guchhait, U. Arjun, P. K. Anjana, M. Sahoo, A. Thirumurugan, A. Medhi, Y. Skourski, B. Koo, J. Sichelschmidt, B. Schmidt, M. Baenitz, and R. Nath

Phys. Rev. Materials 3, 104409 (2019) - Published 14 October, 2019

Impact of oxygen interdiffusion on spin-to-charge conversion at nonmagnetic metal/Bi oxide interfaces

S. Sugimoto, J. Uzuhashi, S. Isogami, T. Ohkubo, Y. K. Takahashi, S. Kasai, and K. Hono

Phys. Rev. Materials 3, 104410 (2019) - Published 14 October, 2019

Modeling magnetic evolution and exchange hardening in disordered magnets: The example of ${Mn}_{1 - x} {Fe}_{x} {Ru}_{2} Sn$ Heusler alloys

Elizabeth Decolvenaere, Emily Levin, Ram Seshadri, and Anton Van der Ven

Phys. Rev. Materials 3, 104411 (2019) - Published 16 October, 2019

Unique coexistence of incommensurate and commensurate magnetic order in $TbMn O_{3}$ strained films

S. Mukherjee, K. Shimamoto, C. W. Schneider, and C. Niedermayer

Phys. Rev. Materials 3, 104412 (2019) - Published 16 October, 2019

Nanoscale magnetic phase competition throughout the $N i_{50 - x} C o_{x} M n_{40} S n_{10}$ phase diagram: Insights from small-angle neutron scattering

S. El-Khatib, Kanwal Preet Bhatti, Vijay Srivastava, R. D. James, and C. Leighton

Phys. Rev. Materials 3, 104413 (2019) - Published 17 October, 2019

Analytical description of the size effect on pyroelectric and electrocaloric properties of ferroelectric nanoparticles

Anna N. Morozovska, Eugene A. Eliseev, Maya D. Glinchuk, Hanna V. Shevliakova, George S. Svechnikov, Maxim V. Silibin, Artem V. Sysa, Andrii D. Yaremkevich, Nicholas V. Morozovsky, and Vladimir V. Shvartsman

Phys. Rev. Materials 3, 104414 (2019) - Published 17 October, 2019

Cation role in the thermal properties of layered materials $M^{1 +} M^{3 +} P_{2} {(S, Se)}_{6} (M^{1 +} = Cu, Ag; M^{3 +} = In, Bi)$

V. Liubachko, A. Oleaga, A. Salazar, A. Kohutych, K. Glukhov, A. Pogodin, and Yu. Vysochanskii

Phys. Rev. Materials 3, 104415 (2019) - Published 21 October, 2019

Tunable magnetic ordering through cation selection in entropic spinel oxides

Brianna Musicó, Quinton Wright, T. Zac Ward, Alexander Grutter, Elke Arenholz, Dustin Gilbert, David Mandrus, and Veerle Keppens

Phys. Rev. Materials 3, 104416 (2019) - Published 21 October, 2019

Characterization and control of vortex and antivortex domain defects in quadrilateral ferroelectric nanodots

L. L. Ding, Ye Ji, X. Y. Zhang, W. M. Xiong, W. J. Chen, B. M. Zhang, Biao Wang, and Yue Zheng

Phys. Rev. Materials 3, 104417 (2019) - Published 22 October, 2019

EDITORS' SUGGESTION

Exploring possible ferromagnetism of the $LaAl O_{3} / SrTi O_{3}$ interface

P. Wittlich, H. Boschker, T. Asaba, L. Li, H. M. L. Noad, C. A. Watson, K. A. Moler, D. Daraselia, D. Japaridze, A. Shengelaya, J. Wang, J. Xia, and J. Mannhart

Phys. Rev. Materials 3, 104418 (2019) - Published 22 October, 2019

Giant perpendicular magnetic anisotropy in Ir/Co/Pt multilayers

Yong-Chang Lau, Zhendong Chi, Tomohiro Taniguchi, Masashi Kawaguchi, Goro Shibata, Naomi Kawamura, Motohiro Suzuki, Shunsuke Fukami, Atsushi Fujimori, Hideo Ohno, and Masamitsu Hayashi

Phys. Rev. Materials 3, 104419 (2019) - Published 25 October, 2019

Magnetic frustration control through tunable stereochemically driven disorder in entropy-stabilized oxides

Peter B. Meisenheimer, Logan D. Williams, Suk Hyun Sung, Jiseok Gim, Padraic Shafer, George N. Kotsonis, Jon-Paul Maria, Morgan Trassin, Robert Hovden, Emmanouil Kioupakis, and John T. Heron

Phys. Rev. Materials 3, 104420 (2019) - Published 28 October, 2019

Magnetic domain structure within half-metallic ferromagnetic kagome compound $C o_{3} S n_{2} S_{2}$

Akira Sugawara, Tetsuya Akashi, Mohamed A. Kassem, Yoshikazu Tabata, Takeshi Waki, and Hiroyuki Nakamura

Phys. Rev. Materials 3, 104421 (2019) - Published 30 October, 2019

Semiconducting materials

Properties of the donor impurity band in mixed valence insulators

Brian Skinner

Phys. Rev. Materials 3, 104601 (2019) - Published 1 October, 2019

Mini volume collapse as evidence for a three-body magnetic polaron in $S m_{1 - x} E u_{x} S$

Daniel Schaller, Patrick G. LaBarre, Tiglet Besara, Alyssa Henderson, Kaya Wei, Ernst Bucher, Theo Siegrist, and Arthur P. Ramirez

Phys. Rev. Materials 3, 104602 (2019) - Published 4 October, 2019

Influence of the free-electron concentration on the optical properties of zincblende GaN up to $1 \times 10^{20} {cm}^{- 3}$

Elias Baron, Rüdiger Goldhahn, Michael Deppe, Donat J. As, and Martin Feneberg

Phys. Rev. Materials 3, 104603 (2019) - Published 18 October, 2019

Stability and electronic properties of GaN phases with inversion symmetry to inherently inhibit polarization

Anan Sun, Shang-Peng Gao, and Gong Gu

Phys. Rev. Materials 3, 104604 (2019) - Published 23 October, 2019

Superconducting materials

Dynamic superconductivity responses in photoexcited optical conductivity and Nernst effect

Yasutomo J. Uemura

Phys. Rev. Materials 3, 104801 (2019) - Published 4 October, 2019

Investigations of the superconducting ground state of ${Zr}_{3} Ir$ : Introducing a new noncentrosymmetric superconductor

Sajilesh K. P., D. Singh, P. K. Biswas, Gavin B. G. Stenning, A. D. Hillier, and R. P. Singh

Phys. Rev. Materials 3, 104802 (2019) - Published 7 October, 2019

Other electronic materials

Enormous electron-electron scattering in the filled-cage cubic compound $B a_{10} T i_{24} B i_{39}$

Fei Han, Jin-Ke Bao, Christos D. Malliakas, Mihai Sturza, Yongping Du, Duck Young Chung, Xiangang Wan, and Mercouri G. Kanatzidis

Phys. Rev. Materials 3, 105001 (2019) - Published 7 October, 2019

Metamaterials, optical, photonic, and plasmonic materials

Temperature-dependent permittivity of silver and implications for thermoplasmonics

Marzia Ferrera, Michele Magnozzi, Francesco Bisio, and Maurizio Canepa

Phys. Rev. Materials 3, 105201 (2019) - Published 17 October, 2019

Adsorption-controlled growth and properties of epitaxial SnO films

Antonio B. Mei, Ludi Miao, Matthew J. Wahila, Guru Khalsa, Zhe Wang, Matthew Barone, Nathaniel J. Schreiber, Lindsey E. Noskin, Hanjong Paik, Thomas E. Tiwald, Qiye Zheng, Richard T. Haasch, Davide G. Sangiovanni, Louis F. J. Piper, and Darrell G. Schlom

Phys. Rev. Materials 3, 105202 (2019) - Published 21 October, 2019

Materials for energy harvesting, storage, and generation

Thermal conductivity and transport modes in glassy ${GeTe}_{4}$ by first-principles molecular dynamics

Thuy-Quynh Duong, Carlo Massobrio, Guido Ori, Mauro Boero, and Evelyne Martin

Phys. Rev. Materials 3, 105401 (2019) - Published 2 October, 2019

Structural and electronic properties of lithiated Si nanowires: An ab initio study

Teutë Bunjaku, Dominik Bauer, and Mathieu Luisier

Phys. Rev. Materials 3, 105402 (2019) - Published 2 October, 2019

Theoretical characterization of structural disorder in the tetramer model structure of eumelanin

Oleg Sapunkov, Abhishek Khetan, Vikram Pande, and Venkatasubramanian Viswanathan

Phys. Rev. Materials 3, 105403 (2019) - Published 7 October, 2019

Computational prediction of nanostructured alloys with enhanced thermoelectric properties

Jeff W. Doak, Shiqiang Hao, Scott Kirklin, and Christopher Wolverton

Phys. Rev. Materials 3, 105404 (2019) - Published 8 October, 2019

High-performance ternary alkali nitrides for renewable energy applications

Jiban Kangsabanik and Aftab Alam

Phys. Rev. Materials 3, 105405 (2019) - Published 21 October, 2019

Vacancy doping and charge transport in $B i_{2} S_{3}$ nanoparticle films for photovoltaic applications

Jan Mock, Benjamin Klingebiel, Diana Schillings, Maurice Nuys, Jan Flohre, Shuo Wang, Thomas Kirchartz, and Reinhard Carius

Phys. Rev. Materials 3, 105406 (2019) - Published 21 October, 2019

Nanomaterials

Electronic phase separation at ${LaAlO}_{3} / {SrTiO}_{3}$ interfaces tunable by oxygen deficiency

V. N. Strocov, A. Chikina, M. Caputo, M.-A. Husanu, F. Bisti, D. Bracher, T. Schmitt, F. Miletto Granozio, C. A. F. Vaz, and F. Lechermann

Phys. Rev. Materials 3, 106001 (2019) - Published 7 October, 2019

Dimensionally driven crossover from semimetal to direct semiconductor in layered SbAs

Shiqiang Hao, Jiangang He, Vinayak P. Dravid, Mercouri G. Kanatzidis, and Christopher Wolverton

Phys. Rev. Materials 3, 106002 (2019) - Published 17 October, 2019

ERRATA

Erratum: Modeling the long-term evolution of dilute solid solutions in the presence of vacancy fluxes [Phys. Rev. Materials 2, 073605 (2018)]

Thomas Schuler, Pascal Bellon, Dallas R. Trinkle, and Robert S. Averback

Phys. Rev. Materials 3, 109901 (2019) - Published 2 October, 2019

Erratum: Local correlated motions in aqueous solution of sodium chloride [Phys. Rev. Materials 3, 065604 (2019)]

Yuya Shinohara, Wojciech Dmowski, Takuya Iwashita, Daisuke Ishikawa, Alfred Q. R. Baron, and Takeshi Egami

Phys. Rev. Materials 3, 109902 (2019) - Published 4 October, 2019

Erratum: Interactions between copper and transition metal dichalcogenides: A density functional theory study [Phys. Rev. Materials 1, 034001 (2017)]

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

Phys. Rev. Materials 3, 109903 (2019) - Published 17 October, 2019