Volume 5, Issue 4

April 2021

Browse Issues:

HIGHLIGHTED ARTICLES

EDITORS' SUGGESTION

Sluggish diffusion in random equimolar FCC alloys

Murray S. Daw and Michael Chandross

Phys. Rev. Materials 5, 043603 (2021) - Published 9 April, 2021

Compositionally complex alloys, also known as high entropy or multiple principle component alloys, can exhibit greatly improved mechanical properties. Researchers often ascribe this to sluggish diffusion that is thought to result from having multiple constituents. Here, the authors present a systematic investigation of diffusion in multielement alloys with molecular dynamics simulations. Only a small minority of the studied alloys show sluggish diffusion, whereas the large majority show diffusion that is faster or even vigorous. The authors find that diffusivities do not correlate with the number of constituents, but instead strongly correlate with the mismatch in lattice constants among the elements.

EDITORS' SUGGESTION

Extending Shannon's ionic radii database using machine learning

Ahmer A. B. Baloch, Saad M. Alqahtani, Faisal Mumtaz, Ali H. Muqaibel, Sergey N. Rashkeev, and Fahhad H. Alharbi

Phys. Rev. Materials 5, 043804 (2021) - Published 15 April, 2021

The authors extend the ionic radii database of Shannon’s seminal work using machine learning regression. The developed consolidated table will allow prediction of material properties with high accuracy by considering the definite ionic radius value based on the oxidation state and coordination number. The work is relevant to the evolving material informatics field and has applications in many related fields.

EDITORS' SUGGESTION

Valley relaxation of resident electrons and holes in a monolayer semiconductor: Dependence on carrier density and the role of substrate-induced disorder

Jing Li, M. Goryca, K. Yumigeta, H. Li, S. Tongay, and S. A. Crooker

Phys. Rev. Materials 5, 044001 (2021) - Published 5 April, 2021

Analogous to the keen interest in electron, hole, and exciton spin relaxation during the early days of semiconductor spintronics, measurements of valley relaxation in monolayer transition-metal dichalcogenide (TMD) semiconductors such as WSe2 are currently a focus of attention for potential applications in valleytronics. For many notional valleytronic devices, the important parameter is the intrinsic valley relaxation time of the resident electrons and holes that exist in n-type and p-type TMD monolayers. Using optical methods, the authors determine these timescales as a systematic function of carrier density, and study the (important) role of the underlying substrate. Microsecond-long valley relaxation of carriers is revealed at low densities.

EDITORS' SUGGESTION

Preferential hole defect formation in monolayer $W {Se}_{2}$ by electron-beam irradiation

Donghan Shin, Gang Wang, Mengjiao Han, Zeyu Lin, Andrew O'Hara, Feiyu Chen, Junhao Lin, and Sokrates T. Pantelides

Phys. Rev. Materials 5, 044002 (2021) - Published 8 April, 2021

A unique dense network of multi-member-ring round hole defects is formed in monolayer WSe $_{2}$ from the evolution of multivacancies by suitable control of a scanning focused electron beam, whereas the same process leads predominantly to chalcogen-vacancy line defect array in other trigonal-prismatic transition metal dichalcogenide (TMDC) monolayers. Density functional theory (DFT) calculations track the formation of the observed complex multivacancy structures and find that the underlying atomic-scale processes are quasi-thermodynamic, which elaborates the formation mechanism of dense round hole defects in WSe $_{2}$ monolayers. The high-density round holes in WSe $_{2}$ hold promise for novel applications such as atomic and molecular sieving.

EDITORS' SUGGESTION

First-principles design of halide-reduced electrides: Magnetism and topological phases

Tonghua Yu, Motoaki Hirayama, José A. Flores-Livas, Marie-Therese Huebsch, Takuya Nomoto, and Ryotaro Arita

Phys. Rev. Materials 5, 044203 (2021) - Published 19 April, 2021

The authors demonstrate a computational scheme of systematically designing new magnetic electrides derived from known conventional solids. Intuitively, we think of localized electrons attached to ions in a conventional solid. But there is an exceptional class of solids, where some electrons localize at the empty space in between ions: electrides. These materials can be used as catalysts, or in the case they are magnetic, for spintronic devices. Only few magnetic electrides are confirmed, so the authors have implemented state-of-the-art simulations of many interacting particles to computationally predict new magnetic electrides. The key is to start from known materials and tweak them just enough by removing or substituting elements. With this scheme they successfully predicted 30 nonmagnetic and 28 magnetic electrides. Topological phases, which are based on a kind of classification of matter, are revealed in the predicted electrides, highlighting the intimate relation between electrides and topological materials.

EDITORS' SUGGESTION

Unit-cell-thick domain in free-standing quasi-two-dimensional ferroelectric material

Yuwei Guo, Berit Goodge, Lifu Zhang, Jie Jiang, Yu Chen, Lena F. Kourkoutis, and Jian Shi

Phys. Rev. Materials 5, 044403 (2021) - Published 12 April, 2021

Understanding the domain structure of two-dimensional materials is of paramount importance for the design of next generation microelectronic devices. Here, the authors employ a Dion–Jacobson layered oxide as a model system to study the ferroelectric domain structure with atomic scale analysis. They reveal the existence of a unit-cell-thick ferroelectric domain size as well as both 180° and 90° domain walls in a free-standing ferroelectric oxide. This may suggest ways to achieve unit-cell-thick domain structures and shed light on promising material solutions for emerging nonvolatile high-density memories and synaptic devices.

EDITORS' SUGGESTION

$3 d$ transition-metal high-entropy Invar alloy developed by adjusting the valence-electron concentration

Ziyuan Rao, Aslı Çakır, Özge Özgün, Dirk Ponge, Dierk Raabe, Zhiming Li, and Mehmet Acet

Phys. Rev. Materials 5, 044406 (2021) - Published 16 April, 2021

Invar and anti-Invar are materials having anomalously low and high thermal expansion coefficients, respectively. In the case of Invar, this is related to magneto-volume fluctuations occurring between a large-volume-high-moment state and an energetically higher-lying small-volume-low-moment state. For anti-Invar it is the opposite. For 3d metals and alloys, the occurrence of both effects is governed by the valence-electron-concentration, $e / a$ . The authors provide a face-lift for Invar alloys by showing that they can also be tailored as 3d high-entropy alloys just by choosing the proper valence-electron-concentration - in this case ( $e / a) =$ 8.7 electrons/atom. The study thus presents a method to identify new alloy variants that could combine the functional properties of Invar with beneficial features that have been identified for high-entropy alloys, such as high mechanical strength and excellent corrosion resistance.

EDITORS' SUGGESTION

Control of the metal-insulator transition in ${NdNiO}_{3}$ thin films through the interplay between structural and electronic properties

Y. E. Suyolcu, K. Fürsich, M. Hepting, Z. Zhong, Y. Lu, Y. Wang, G. Christiani, G. Logvenov, P. Hansmann, M. Minola, B. Keimer, P. A. van Aken, and E. Benckiser

Phys. Rev. Materials 5, 045001 (2021) - Published 1 April, 2021

The metal-insulator transition in NdNiO $_{3}$ macroscopically manifests close-lying energy scales of lattice and electronic degrees of freedom. Hence, epitaxial heterostructures offer fascinating possibilities to manipulate these degrees of freedom. Here, the authors show that the metal-insulator transition in NdNiO $_{3}$ epitaxial thin films grown on different facets of the same orthorhombic substrate varies over a wide temperature range. Authors’ combined results from electrical transport measurements, scanning transmission electron microscopy, and $a b$ $i n i t i o$ theory give detailed insights into the interplay of structural pinning, lattice mismatch, and electronic interactions promoting the complex facet and thickness dependence of the metal-insulator transition in NdNiO $_{3}$ .

EDITORS' SUGGESTION

LETTER

Temperature-sensitive spatial distribution of defects in $Pd {Se}_{2}$ flakes

Xiaowei Liu, Yaojia Wang, Qiqi Guo, Shi-Jun Liang, Tao Xu, Bo Liu, Jiabin Qiao, Shengqiang Lai, Junwen Zeng, Song Hao, Chenyi Gu, Tianjun Cao, Chenyu Wang, Yu Wang, Chen Pan, Guangxu Su, Yuefeng Nie, Xiangang Wan, Litao Sun, Zhenlin Wang, Lin He, Bin Cheng, and Feng Miao

Phys. Rev. Materials 5, L041001 (2021) - Published 28 April, 2021

Defect engineering plays an important role in tailoring the electronic transport properties of van der Waals materials. Methods reported so far mainly rely on the $e x s i t u$ engineering of defect type and concentration, hindering the realization of new types of device functionalities associated with defect engineering. Here, the authors report temperature-sensitive spatial redistribution of defects in PdSe $_{2}$ thin flakes through scanning tunneling microscopy. The spatial characteristics of defect distribution is strongly related to the electronic transport properties such as anisotropic carrier mobility and phase coherent length, indicating a different avenue for creating novel device functionalities based on $i n s i t u$ modulation of defect distribution.

REVIEW ARTICLES

High-temperature metallic glasses: Status, needs, and opportunities

Jerry Howard, Krista Carlson, and Dev Chidambaram

Phys. Rev. Materials 5, 040301 (2021) - Published 23 April, 2021

Metallic glasses that combine the mechanical properties of metals with the chemical durability of glasses are highly desirable, especially for applications in extreme environments such as those in nuclear and aerospace industries. However, commonly studied metallic glasses often crystallize at lower temperatures and are not suitable for such applications. In this research update, the authors highlight recent advances in metallic glasses with crystallization temperatures above 700˚C. These high temperature metallic glasses are discussed in terms of the formation methods, the glass forming ability, as well as the thermodynamic properties and mechanical properties. An outlook section provides the reader with an overview of the areas of research that have thus far been neglected with a specific focus on corrosion and mechanical properties. Successful development of high temperature metallic glasses can lead to a new class of materials for extreme environments.

LETTERS

Two-dimensional materials

EDITORS' SUGGESTION

LETTER

Temperature-sensitive spatial distribution of defects in $Pd {Se}_{2}$ flakes

Phys. Rev. Materials 5, L041001 (2021) - Published 28 April, 2021

ARTICLES

Crystal growth, crystallization, and kinetics

Coarsening of solid β-Sn particles in liquid Pb-Sn alloys: Reinterpretation of experimental data in the framework of trans-interface-diffusion-controlled coarsening

James F. Hickman, Yuri Mishin, Vidvuds Ozoliņš, and Alan J. Ardell

Phys. Rev. Materials 5, 043401 (2021) - Published 1 April, 2021

Unveiling the mechanism of phase and morphology selections during the devitrification of Al-Sm amorphous ribbon

Fanqiang Meng, Yang Sun, Feng Zhang, Bo Da, Cai-Zhuang Wang, Matthew J. Kramer, Kai-Ming Ho, and Dongbai Sun

Phys. Rev. Materials 5, 043402 (2021) - Published 19 April, 2021

Structural and mechanical properties

Ab initio investigation of the atomic volume, thermal expansion, and formation energy of WTi solid solutions

R. Bodlos, T. Dengg, A. V. Ruban, M. Dehghani, L. Romaner, and J. Spitaler

Phys. Rev. Materials 5, 043601 (2021) - Published 1 April, 2021

Asymmetric equilibrium core structures of pyramidal-II $〈 c + a 〉$ dislocations in ten hexagonal-close-packed metals

Claire Albrecht, Anil Kumar, Shuozhi Xu, Abigail Hunter, and Irene J. Beyerlein

Phys. Rev. Materials 5, 043602 (2021) - Published 6 April, 2021

EDITORS' SUGGESTION

Sluggish diffusion in random equimolar FCC alloys

Murray S. Daw and Michael Chandross

Phys. Rev. Materials 5, 043603 (2021) - Published 9 April, 2021

Microstructural signatures of dislocation avalanches in a high-entropy alloy

Q. Rizzardi, P. M. Derlet, and R. Maaß

Phys. Rev. Materials 5, 043604 (2021) - Published 15 April, 2021

Pressure effect on diffusion of carbon at the $85 . 91^{\circ} 〈 100 〉$ symmetric tilt grain boundary of $α$ -iron

Md Mijanur Rahman, Fedwa El-Mellouhi, Othmane Bouhali, Charlotte S. Becquart, and Normand Mousseau

Phys. Rev. Materials 5, 043605 (2021) - Published 19 April, 2021

Development of new methods for materials

Machine learning classification of binary semiconductor heterostructures

Samir Rom, Aishwaryo Ghosh, Anita Halder, and Tanusri Saha Dasgupta

Phys. Rev. Materials 5, 043801 (2021) - Published 5 April, 2021

Finite-temperature materials modeling from the quantum nuclei to the hot electron regime

Nataliya Lopanitsyna, Chiheb Ben Mahmoud, and Michele Ceriotti

Phys. Rev. Materials 5, 043802 (2021) - Published 8 April, 2021

Automated coordination corrected enthalpies with AFLOW-CCE

Rico Friedrich, Marco Esters, Corey Oses, Stuart Ki, Maxwell J. Brenner, David Hicks, Michael J. Mehl, Cormac Toher, and Stefano Curtarolo

Phys. Rev. Materials 5, 043803 (2021) - Published 15 April, 2021

EDITORS' SUGGESTION

Extending Shannon's ionic radii database using machine learning

Ahmer A. B. Baloch, Saad M. Alqahtani, Faisal Mumtaz, Ali H. Muqaibel, Sergey N. Rashkeev, and Fahhad H. Alharbi

Phys. Rev. Materials 5, 043804 (2021) - Published 15 April, 2021

Two-dimensional materials

EDITORS' SUGGESTION

Valley relaxation of resident electrons and holes in a monolayer semiconductor: Dependence on carrier density and the role of substrate-induced disorder

Jing Li, M. Goryca, K. Yumigeta, H. Li, S. Tongay, and S. A. Crooker

Phys. Rev. Materials 5, 044001 (2021) - Published 5 April, 2021

EDITORS' SUGGESTION

Preferential hole defect formation in monolayer $W {Se}_{2}$ by electron-beam irradiation

Donghan Shin, Gang Wang, Mengjiao Han, Zeyu Lin, Andrew O'Hara, Feiyu Chen, Junhao Lin, and Sokrates T. Pantelides

Phys. Rev. Materials 5, 044002 (2021) - Published 8 April, 2021

Unconventional line defects engineering in two-dimensional boron monolayers

Shao-Gang Xu, Chang-Chun He, Yu-Jun Zhao, Hu Xu, and Xiao-Bao Yang

Phys. Rev. Materials 5, 044003 (2021) - Published 29 April, 2021

Topological and Dirac materials

Gate-tunable imbalanced Kane-Mele model in encapsulated bilayer jacutingaite

Louk Rademaker and Marco Gibertini

Phys. Rev. Materials 5, 044201 (2021) - Published 9 April, 2021

Tuning the flat bands of the kagome metal CoSn with Fe, In, or Ni doping

B. C. Sales, W. R. Meier, A. F. May, J. Xing, J.-Q. Yan, S. Gao, Y. H. Liu, M. B. Stone, A. D. Christianson, Q. Zhang, and M. A. McGuire

Phys. Rev. Materials 5, 044202 (2021) - Published 15 April, 2021

EDITORS' SUGGESTION

First-principles design of halide-reduced electrides: Magnetism and topological phases

Tonghua Yu, Motoaki Hirayama, José A. Flores-Livas, Marie-Therese Huebsch, Takuya Nomoto, and Ryotaro Arita

Phys. Rev. Materials 5, 044203 (2021) - Published 19 April, 2021

Phase stability in ${SmB}_{6}$

M. Victoria Ale Crivillero, Sahana Rößler, H. Borrmann, H. Dawczak-Dȩbicki, Priscila F. S. Rosa, Z. Fisk, and S. Wirth

Phys. Rev. Materials 5, 044204 (2021) - Published 26 April, 2021

Molecular beam epitaxy of PdO on MgO (001)

Deshun Hong, Changjiang Liu, Linlin Wang, Jianguo Wen, John E. Pearson, and Anand Bhattacharya

Phys. Rev. Materials 5, 044205 (2021) - Published 29 April, 2021

Magnetic, ferroelectric, and multiferroic materials

Coupling and decoupling of spin crossover and ferroelastic distortion: Unsymmetric hysteresis loop, phase diagram, and sequence of phases

Eric Collet and Giovanni Azzolina

Phys. Rev. Materials 5, 044401 (2021) - Published 1 April, 2021

Evolution of ferromagnetism captured by magnetotransport in compressively strained ${Sr}_{1 - x} {Pb}_{x} {RuO}_{3}$ thin films

L.-F. Zhang, T. C. Fujita, and M. Kawasaki

Phys. Rev. Materials 5, 044402 (2021) - Published 2 April, 2021

EDITORS' SUGGESTION

Unit-cell-thick domain in free-standing quasi-two-dimensional ferroelectric material

Yuwei Guo, Berit Goodge, Lifu Zhang, Jie Jiang, Yu Chen, Lena F. Kourkoutis, and Jian Shi

Phys. Rev. Materials 5, 044403 (2021) - Published 12 April, 2021

Conical order, magnetic compensation, and sign reversible exchange bias in spinel structured $A B_{2} O_{4}$ compounds: A Monte Carlo study

Debashish Das and Aftab Alam

Phys. Rev. Materials 5, 044404 (2021) - Published 13 April, 2021

Phase coexistence and negative thermal expansion in the triple perovskite iridate ${Ba}_{3} {CoIr}_{2} O_{9}$

Charu Garg, Antonio Cervellino, and Sunil Nair

Phys. Rev. Materials 5, 044405 (2021) - Published 16 April, 2021

EDITORS' SUGGESTION

$3 d$ transition-metal high-entropy Invar alloy developed by adjusting the valence-electron concentration

Ziyuan Rao, Aslı Çakır, Özge Özgün, Dirk Ponge, Dierk Raabe, Zhiming Li, and Mehmet Acet

Phys. Rev. Materials 5, 044406 (2021) - Published 16 April, 2021

Competing magnetic states in multiferroic $BaYFe O_{4}$ : A high magnetic field study

D. P. Kozlenko, N. T. Dang, R. P. Madhogaria, L. T. P. Thao, S. E. Kichanov, N. Tran, D. T. Khan, N. Truong-Tho, T. L. Phan, B. W. Lee, B. N. Savenko, A. V. Rutkauskas, L. H. Khiem, H. B. Nguyen, T. A. Tran, T. Kmječ, J. Kohout, V. Chlan, and M. H. Phan

Phys. Rev. Materials 5, 044407 (2021) - Published 19 April, 2021

X-ray magnetic linear dichroism study of field-manipulated canted antiferromagnetism in epitaxial $α − {Fe}_{2} O_{3}$ films

Sergey M. Suturin, Alexander M. Korovin, Sergey V. Gastev, Polina A. Dvortsova, Mikhail P. Volkov, Manuel Valvidares, and Nikolai S. Sokolov

Phys. Rev. Materials 5, 044408 (2021) - Published 20 April, 2021

Revealing defect-induced spin disorder in nanocrystalline Ni

Mathias Bersweiler, Evelyn Pratami Sinaga, Inma Peral, Nozomu Adachi, Philipp Bender, Nina-Juliane Steinke, Elliot Paul Gilbert, Yoshikazu Todaka, Andreas Michels, and Yojiro Oba

Phys. Rev. Materials 5, 044409 (2021) - Published 20 April, 2021

Rhombohedral distortion and percolation phenomena in B-site substituted perovskite ferroelectrics with enhanced piezoelectric response

Valeri Petkov and Vincenzo Buscaglia

Phys. Rev. Materials 5, 044410 (2021) - Published 23 April, 2021

Ab initio modeling and experimental investigation of ${Fe}_{2} P$ by DFT and spin spectroscopies

Pietro Bonfà, Muhammad Maikudi Isah, Benjamin A. Frandsen, Ethan J. Gibson, Ekkes Brück, Ifeanyi John Onuorah, Roberto De Renzi, and Giuseppe Allodi

Phys. Rev. Materials 5, 044411 (2021) - Published 26 April, 2021

Ferroelectricity in boron-substituted aluminum nitride thin films

John Hayden, Mohammad Delower Hossain, Yihuang Xiong, Kevin Ferri, Wanlin Zhu, Mario Vincenzo Imperatore, Noel Giebink, Susan Trolier-McKinstry, Ismaila Dabo, and Jon-Paul Maria

Phys. Rev. Materials 5, 044412 (2021) - Published 27 April, 2021

Semiconducting materials

Influence of surface band bending on a narrow band gap semiconductor: Tunneling atomic force studies of graphite with Bernal and rhombohedral stacking orders

Regina Ariskina, Michael Schnedler, Pablo D. Esquinazi, Ana Champi, Markus Stiller, Wolfram Hergert, R. E. Dunin-Borkowski, Philipp Ebert, Tom Venus, and Irina Estrela-Lopis

Phys. Rev. Materials 5, 044601 (2021) - Published 5 April, 2021

Theoretical study of GaN (0001) surface reconstructions and La and Ga adatoms under N- and Ga-rich conditions

Fatima Al-Quaiti and Alexander A. Demkov

Phys. Rev. Materials 5, 044602 (2021) - Published 5 April, 2021

Electronic noise of warm electrons in semiconductors from first principles

Alexander Y. Choi, Peishi S. Cheng, Benjamin Hatanpää, and Austin J. Minnich

Phys. Rev. Materials 5, 044603 (2021) - Published 6 April, 2021

Structure-property relationships and mobility optimization in sputtered La-doped $BaSn O_{3}$ films: Toward $100 c m^{2} V^{- 1} s^{- 1}$ mobility

William M. Postiglione, Koustav Ganguly, Hwanhui Yun, Jong Seok Jeong, Andrew Jacobson, Lindsey Borgeson, Bharat Jalan, K. Andre Mkhoyan, and Chris Leighton

Phys. Rev. Materials 5, 044604 (2021) - Published 13 April, 2021

Efficient electronic passivation scheme for computing low-symmetry compound semiconductor surfaces in density-functional theory slab calculations

Su-Hyun Yoo, Liverios Lymperakis, and Jörg Neugebauer

Phys. Rev. Materials 5, 044605 (2021) - Published 16 April, 2021

Metal-insulator transition in $n$ -type bulk crystals and films of strongly compensated ${SrTiO}_{3}$

Yi Huang (黄奕), Y. Ayino, and B. I. Shklovskii

Phys. Rev. Materials 5, 044606 (2021) - Published 27 April, 2021

Superconducting materials

Control of band structure of FeSe single crystals via biaxial strain

M. Nakajima, Y. Ohata, and S. Tajima

Phys. Rev. Materials 5, 044801 (2021) - Published 5 April, 2021

Pressure-induced yttrium oxides with unconventional stoichiometries and novel properties

Qiuping Yang, Jianyan Lin, Fei Li, Jing Zhang, Eva Zurek, and Guochun Yang

Phys. Rev. Materials 5, 044802 (2021) - Published 9 April, 2021

Doping-dependent character and possible magnetic ordering of ${NdNiO}_{2}$

Frank Lechermann

Phys. Rev. Materials 5, 044803 (2021) - Published 27 April, 2021

Other electronic materials

EDITORS' SUGGESTION

Control of the metal-insulator transition in ${NdNiO}_{3}$ thin films through the interplay between structural and electronic properties

Y. E. Suyolcu, K. Fürsich, M. Hepting, Z. Zhong, Y. Lu, Y. Wang, G. Christiani, G. Logvenov, P. Hansmann, M. Minola, B. Keimer, P. A. van Aken, and E. Benckiser

Phys. Rev. Materials 5, 045001 (2021) - Published 1 April, 2021

Coupling of morphological instability and kinetic instability: Chemical waves in hydrogen oxidation on a bimetallic Ni/Rh(111) surface

Mathias Homann, Bernhard von Boehn, Mauricio Prieto, Daniel M. Gottlob, Liviu C. Tănase, Thomas Schmidt, Francesca Genuzio, Tevfik O. Menteş, Andrea Locatelli, and Ronald Imbihl

Phys. Rev. Materials 5, 045002 (2021) - Published 2 April, 2021

Large fieldlike torque in amorphous ${Ru}_{2} {Sn}_{3}$ originated from the intrinsic spin Hall effect

Thomas J. Peterson, Mahendra DC, Yihong Fan, Junyang Chen, Delin Zhang, Hongshi Li, Przemyslaw Swatek, Javier Garcia-Barriocanal, and Jian-Ping Wang

Phys. Rev. Materials 5, 045003 (2021) - Published 8 April, 2021

Metal-semiconductor transition in the supercooled liquid phase of the ${Ge}_{2} {Sb}_{2} {Te}_{5}$ and GeTe compounds

M. Cobelli, D. Dragoni, S. Caravati, and M. Bernasconi

Phys. Rev. Materials 5, 045004 (2021) - Published 20 April, 2021

Metamaterials, optical, photonic, and plasmonic materials

Surface adhesion of back-illuminated ultrafast laser-treated polymers

Deepak L. N. Kallepalli, Alan T. K. Godfrey, Jesse Ratté, André Staudte, Chunmei Zhang, and P. B. Corkum

Phys. Rev. Materials 5, 045201 (2021) - Published 28 April, 2021

Materials for energy harvesting, storage, and generation

Vibrational properties and thermal transport in quaternary chalcogenides: The case of Te-based compositions

Wencong Shi, Tribhuwan Pandey, Lucas Lindsay, and Lilia M. Woods

Phys. Rev. Materials 5, 045401 (2021) - Published 1 April, 2021

Soft, molecular, and amorphous materials

Thin film growth of phase-separating phthalocyanine-fullerene blends: A combined experimental and computational study

Berthold Reisz, Eelco Empting, Matthias Zwadlo, Martin Hodas, Giuliano Duva, Valentina Belova, Clemens Zeiser, Jan Hagenlocher, Santanu Maiti, Alexander Hinderhofer, Alexander Gerlach, Martin Oettel, and Frank Schreiber

Phys. Rev. Materials 5, 045601 (2021) - Published 5 April, 2021

Improved empirical force field for multicomponent oxide glasses and crystals

Marco Bertani, Maria Cristina Menziani, and Alfonso Pedone

Phys. Rev. Materials 5, 045602 (2021) - Published 7 April, 2021

Materials for catalysis and electrochemistry

Activating electrocatalytic hydrogen evolution performance of two-dimensional $M {Si}_{2} N_{4} (M = Mo, W)$ : A theoretical prediction

Yanmei Zang, Qian Wu, Wenhui Du, Ying Dai, Baibiao Huang, and Yandong Ma

Phys. Rev. Materials 5, 045801 (2021) - Published 13 April, 2021