Volume 1, Issue 7

December 2017

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HIGHLIGHTED ARTICLES

EDITORS' SUGGESTION

RAPID COMMUNICATION

Negative thermal expansion near two structural quantum phase transitions

Connor A. Occhialini, Sahan U. Handunkanda, Ayman Said, Sudhir Trivedi, G. G. Guzmán-Verri, and Jason N. Hancock

Phys. Rev. Materials 1, 070603(R) (2017) - Published 18 December, 2017

Negative thermal expansion (NTE), a material’s propensity to shrink when heated, is an unusual physical effect occurring in some crystalline materials. The authors present a combined inelastic x-ray and x-ray diffraction study of thermal expansion and soft-mode dynamics of two materials (ScF $_{3}$ and Hg $_{2}$ I $_{2}$ ) and show they harbor extremely soft lattice degrees of freedom, suggestive that each material lies in close proximity to a structural quantum phase transition. A side-by-side comparative study of the mercurous halides and the $3 d$ transition metal trifluorides elucidates the common origins of NTE in these systems and how NTE can arise from structural phase competition near zero temperature.

EDITORS' SUGGESTION

RAPID COMMUNICATION

Ion-gel-gating-induced oxygen vacancy formation in epitaxial $L a_{0.5} S r_{0.5} Co O_{3 - δ}$ films from in operando x-ray and neutron scattering

Jeff Walter, Guichuan Yu, Biqiong Yu, Alexander Grutter, Brian Kirby, Julie Borchers, Zhan Zhang, Hua Zhou, Turan Birol, Martin Greven, and Chris Leighton

Phys. Rev. Materials 1, 071403(R) (2017) - Published 19 December, 2017

Electrostatic control using electrolytes such as ionic liquids has emerged as an exciting means to induce ultrahigh carrier densities on material surfaces, to the point where electronic phases can be tuned. In materials such as oxides, the gating mechanisms remain controversial, however. Here, $i n$ $o p e r a n d o$ x-ray diffraction and neutron reflectometry are used in combination to probe gating mechanisms in ferromagnetic cobaltite films. The results confirm a striking polarity asymmetry, negative gate voltage enabling primarily electrostatic control of magnetism, while positive bias provides electrochemical control via oxygen vacancy formation. Generally, these results highlight the importance of a small number of key factors in determining electrostatic vs. redox response in a given material.

EDITORS' SUGGESTION

Generation of coherent magnons in NiO stimulated by EUV pulses from a seeded free-electron laser

A. Simoncig, R. Mincigrucci, E. Principi, F. Bencivenga, A. Calvi, L. Foglia, G. Kurdi, A. Matruglio, S. Dal Zilio, V. Masciotti, M. Lazzarino, and C. Masciovecchio

Phys. Rev. Materials 1, 073802 (2017) - Published 28 December, 2017

The recent development of seeded free-electron lasers made possible the implementation of a new class of time-resolved experiments, strictly requiring pulses characterized by quasi full coherence. Here, circularly polarized EUV pulses have been used to launch magnetic excitations (magnons) in a thin film of nickel oxide (NiO), subsequently revealed via optical techniques. The main novelty of this work is that these collective modes have been excited using EUV pulses resonant at core electrons energies. Switching the EUV polarization, a flip equal to Pi in the mode polarity has been observed, which can be ascribed to an optomagnetic effect, as well as a mode frequency shift, scaling as a function of the absorption cross section between core electrons and circularly polarized photons. A phenomenological model supports these findings, too.

EDITORS' SUGGESTION

Microscopic theory for coupled atomistic magnetization and lattice dynamics

J. Fransson, D. Thonig, P. F. Bessarab, S. Bhattacharjee, J. Hellsvik, and L. Nordström

Phys. Rev. Materials 1, 074404 (2017) - Published 13 December, 2017

An $a b$ $i n i t i o$ framework for combined atomistic spin and lattice dynamics is introduced. The new approach comprises the descriptions of the damped driven oscillator for the ionic displacements as well as the spin dynamics according to Landau-Lifshitz-Gilbert theory. Both schemes are recovered in the limit of small spin-lattice coupling.

EDITORS' SUGGESTION

Skyrmion formation in a bulk chiral magnet at zero magnetic field and above room temperature

K. Karube, J. S. White, D. Morikawa, M. Bartkowiak, A. Kikkawa, Y. Tokunaga, T. Arima, H. M. Rønnow, Y. Tokura, and Y. Taguchi

Phys. Rev. Materials 1, 074405 (2017) - Published 15 December, 2017

Magnetic skyrmions, vortexlike topological spin textures, have attracted much attention in terms of both fundamental physics and spintronics applications. The authors demonstrated that for a high-temperature chiral magnet Co $_{9}$ Zn $_{9}$ Mn $_{2}$ with bulk Dzyaloshinskii-Moriya interaction, skyrmions persist over almost the whole temperature region below 400 K as a long-lived metastable state reached by moderately slow field cooling. Once created, metastable skyrmions survive at zero magnetic field and above room temperature. These results considerably promote the emerging science of skyrmion, in particular, the fundamental understanding of the role of “topology”, and also provide a significant step toward practical applications of skyrmions

EDITORS' SUGGESTION

Chemical solution synthesis and ferromagnetic resonance of epitaxial thin films of yttrium iron garnet

Irene Lucas, Pilar Jiménez-Cavero, J. M. Vila-Fungueiriño, Cesar Magén, Soraya Sangiao, José Maria de Teresa, Luis Morellón, and Francisco Rivadulla

Phys. Rev. Materials 1, 074407 (2017) - Published 20 December, 2017

Cubic Yttrium Iron Garnet (YIG) is a technologically important material due to its excellent magneto-optical properties, high electrical resistivity, and a very narrow ferromagnetic resonance, which makes it particularly suitable for applications in filters and resonators at microwave frequencies. These properties depend on the precise stoichiometry and distribution of Fe $^{3 +}$ ions among the octahedral/tetrahedral sites of a complex structure, which required the use of high-vacuum deposition methods for the fabrication of high-quality YIG thin films. In this paper the authors report the synthesis of nanometer-thick epitaxial films of YIG by a simple water-based chemical method. The films show a long spin relaxation time, comparable to that obtained from high-vacuum physical deposition methods. These results demonstrate that chemical methods can compete to develop nanometer-thick YIG films with the quality required for spintronic devices and other high-frequency applications.

EDITORS' SUGGESTION

Real-space investigation of short-range magnetic correlations in fluoride pyrochlores ${NaCaCo}_{2} F_{7}$ and ${NaSrCo}_{2} F_{7}$ with magnetic pair distribution function analysis

Benjamin A. Frandsen, Kate A. Ross, Jason W. Krizan, Gøran J. Nilsen, Andrew R. Wildes, Robert J. Cava, Robert J. Birgeneau, and Simon J. L. Billinge

Phys. Rev. Materials 1, 074412 (2017) - Published 29 December, 2017

In geometrically frustrated magnets the crystal lattice prevents competing magnetic interactions from being simultaneously satisfied. Consequently these materials often possess fascinating magnetic properties such as unusual short-range magnetic correlations. However, studying short-range magnetic structure has historically been a notoriously difficult experimental task. Here, Frandsen $e t$ $a l$ . apply a new experimental technique—magnetic pair distribution function (mPDF) analysis—to uncover the local magnetic structure and temperature dependence of recently-discovered frustrated magnets NaMCo $^{2}$ F $^{7}$ (M=Ca,Sr). The results further establish these materials as an important new class of geometrically frustrated magnets with observable frustration effects at unusually high temperatures (~200 K), while also opening the door for a plethora of future studies of frustrated magnets using the mPDF method.

RAPID COMMUNICATIONS

Structural and mechanical properties

RAPID COMMUNICATION

Grain size distribution in sheared polycrystals

Tanmoy Sarkar, Santidan Biswas, Pinaki Chaudhuri, and Anirban Sain

Phys. Rev. Materials 1, 070601(R) (2017) - Published 8 December, 2017

RAPID COMMUNICATION

Impurity effects on the grain boundary cohesion in copper

Yunguo Li, Pavel A. Korzhavyi, Rolf Sandström, and Christina Lilja

Phys. Rev. Materials 1, 070602(R) (2017) - Published 13 December, 2017

EDITORS' SUGGESTION

RAPID COMMUNICATION

Negative thermal expansion near two structural quantum phase transitions

Connor A. Occhialini, Sahan U. Handunkanda, Ayman Said, Sudhir Trivedi, G. G. Guzmán-Verri, and Jason N. Hancock

Phys. Rev. Materials 1, 070603(R) (2017) - Published 18 December, 2017

Two-dimensional materials

RAPID COMMUNICATION

First-principles engineering of charged defects for two-dimensional quantum technologies

Feng Wu, Andrew Galatas, Ravishankar Sundararaman, Dario Rocca, and Yuan Ping

Phys. Rev. Materials 1, 071001(R) (2017) - Published 6 December, 2017

Topological and Dirac materials

RAPID COMMUNICATION

Signatures of a gearwheel quantum spin liquid in a spin- $\frac{1}{2}$ pyrochlore molybdate Heisenberg antiferromagnet

Yasir Iqbal, Tobias Müller, Kira Riedl, Johannes Reuther, Stephan Rachel, Roser Valentí, Michel J. P. Gingras, Ronny Thomale, and Harald O. Jeschke

Phys. Rev. Materials 1, 071201(R) (2017) - Published 13 December, 2017

Magnetic, ferroelectric, and multiferroic materials

RAPID COMMUNICATION

Ferroelectric ferrimagnetic ${LiFe}_{2} F_{6}$ : Charge-ordering-mediated magnetoelectricity

Ling-Fang Lin, Qiao-Ru Xu, Yang Zhang, Jun-Jie Zhang, Yan-Ping Liang, and Shuai Dong

Phys. Rev. Materials 1, 071401(R) (2017) - Published 6 December, 2017

RAPID COMMUNICATION

Monochiral helimagnetism in homochiral crystals of ${CsCuCl}_{3}$

Y. Kousaka, T. Koyama, K. Ohishi, K. Kakurai, V. Hutanu, H. Ohsumi, T. Arima, A. Tokuda, M. Suzuki, N. Kawamura, A. Nakao, T. Hanashima, J. Suzuki, J. Campo, Y. Miyamoto, A. Sera, K. Inoue, and J. Akimitsu

Phys. Rev. Materials 1, 071402(R) (2017) - Published 12 December, 2017

EDITORS' SUGGESTION

RAPID COMMUNICATION

Ion-gel-gating-induced oxygen vacancy formation in epitaxial $L a_{0.5} S r_{0.5} Co O_{3 - δ}$ films from in operando x-ray and neutron scattering

Jeff Walter, Guichuan Yu, Biqiong Yu, Alexander Grutter, Brian Kirby, Julie Borchers, Zhan Zhang, Hua Zhou, Turan Birol, Martin Greven, and Chris Leighton

Phys. Rev. Materials 1, 071403(R) (2017) - Published 19 December, 2017

RAPID COMMUNICATION

Detection of magnetic circular dichroism in amorphous materials utilizing a single-crystalline overlayer

J. Lin, X. Y. Zhong, C. Song, J. Rusz, V. Kocevski, H. L. Xin, B. Cui, L. L. Han, R. Q. Lin, X. F. Chen, and J. Zhu

Phys. Rev. Materials 1, 071404(R) (2017) - Published 27 December, 2017

Semiconducting materials

RAPID COMMUNICATION

Theoretical evidence for unexpected O-rich phases at corners of MgO surfaces

Saswata Bhattacharya, Daniel Berger, Karsten Reuter, Luca M. Ghiringhelli, and Sergey V. Levchenko

Phys. Rev. Materials 1, 071601(R) (2017) - Published 13 December, 2017

Nanomaterials

RAPID COMMUNICATION

Phase diagram of germanium telluride encapsulated in carbon nanotubes from first-principles searches

Jamie M. Wynn, Paulo V. C. Medeiros, Andrij Vasylenko, Jeremy Sloan, David Quigley, and Andrew J. Morris

Phys. Rev. Materials 1, 073001(R) (2017) - Published 26 December, 2017

ARTICLES

Crystal growth, crystallization, and kinetics

Local structure order assisted two-step crystal nucleation in polyethylene

Xiaoliang Tang, Junsheng Yang, Tingyu Xu, Fucheng Tian, Chun Xie, and Liangbin Li

Phys. Rev. Materials 1, 073401 (2017) - Published 8 December, 2017

Nonstoichiometric transfer during laser ablation of metal alloys

Stela Canulescu, Max Döbeli, Xiang Yao, Thomas Lippert, Salvatore Amoruso, and Jørgen Schou

Phys. Rev. Materials 1, 073402 (2017) - Published 11 December, 2017

Structural and mechanical properties

Nonequilibrium dynamics of the phonon gas in ultrafast-excited antimony

Sergej Krylow, Eeuwe S. Zijlstra, Fairoja Cheenicode Kabeer, Tobias Zier, Bernd Bauerhenne, and Martin E. Garcia

Phys. Rev. Materials 1, 073601 (2017) - Published 19 December, 2017

Three-dimensional SiGe/Si heterostructures: Switching the dislocation sign by substrate under-etching

Fabrizio Rovaris, Fabio Isa, Riccardo Gatti, Arik Jung, Giovanni Isella, Francesco Montalenti, and Hans von Känel

Phys. Rev. Materials 1, 073602 (2017) - Published 22 December, 2017

Electronic properties of doped and defective NiO: A quantum Monte Carlo study

Hyeondeok Shin, Ye Luo, Panchapakesan Ganesh, Janakiraman Balachandran, Jaron T. Krogel, Paul R. C. Kent, Anouar Benali, and Olle Heinonen

Phys. Rev. Materials 1, 073603 (2017) - Published 28 December, 2017

Development of new methods for materials

Picosecond phase-velocity dispersion of hypersonic phonons imaged with ultrafast electron microscopy

Daniel R. Cremons, Daniel X. Du, and David J. Flannigan

Phys. Rev. Materials 1, 073801 (2017) - Published 5 December, 2017

EDITORS' SUGGESTION

Generation of coherent magnons in NiO stimulated by EUV pulses from a seeded free-electron laser

A. Simoncig, R. Mincigrucci, E. Principi, F. Bencivenga, A. Calvi, L. Foglia, G. Kurdi, A. Matruglio, S. Dal Zilio, V. Masciotti, M. Lazzarino, and C. Masciovecchio

Phys. Rev. Materials 1, 073802 (2017) - Published 28 December, 2017

Thermodynamic properties of paramagnetic $α$ - and $β − Mn$ from first principles: The effect of transverse spin fluctuations

Hossein Ehteshami and Pavel A. Korzhavyi

Phys. Rev. Materials 1, 073803 (2017) - Published 29 December, 2017

Differential dynamic microscopy microrheology of soft materials: A tracking-free determination of the frequency-dependent loss and storage moduli

Paolo Edera, Davide Bergamini, Véronique Trappe, Fabio Giavazzi, and Roberto Cerbino

Phys. Rev. Materials 1, 073804 (2017) - Published 29 December, 2017

Two-dimensional materials

Revealing electronic nature of broad bound exciton bands in two-dimensional semiconducting $W S_{2}$ and $Mo S_{2}$

Jingzhi Shang, Chunxiao Cong, Xiaonan Shen, Weihuang Yang, Chenji Zou, Namphung Peimyoo, Bingchen Cao, Mustafa Eginligil, Wei Lin, Wei Huang, and Ting Yu

Phys. Rev. Materials 1, 074001 (2017) - Published 13 December, 2017

Investigation of the atomic and electronic structures of highly ordered two-dimensional germanium on Au(111)

W. Wang and R. I. G. Uhrberg

Phys. Rev. Materials 1, 074002 (2017) - Published 26 December, 2017

Surface buckling of black phosphorus: Determination, origin, and influence on electronic structure

Zhongwei Dai, Wencan Jin, Jie-Xiang Yu, Maxwell Grady, Jerzy T. Sadowski, Young Duck Kim, James Hone, Jerry I. Dadap, Jiadong Zang, Richard M. Osgood, Jr., and Karsten Pohl

Phys. Rev. Materials 1, 074003 (2017) - Published 29 December, 2017

Topological and Dirac materials

Optimizing composition of $Pb {(B i_{1 - x} S b_{x})}_{2} T e_{4}$ topological insulator to achieve a bulk-insulating state

Yuya Hattori, Yuki Tokumoto, and Keiichi Edagawa

Phys. Rev. Materials 1, 074201 (2017) - Published 7 December, 2017

Topological origin of the type-II Dirac fermions in $PtSe_{2}$

Yiwei Li, Yunyouyou Xia, Sandy Adhitia Ekahana, Nitesh Kumar, Juan Jiang, Lexian Yang, Cheng Chen, Chaoxing Liu, Binghai Yan, Claudia Felser, Gang Li, Zhongkai Liu, and Yulin Chen

Phys. Rev. Materials 1, 074202 (2017) - Published 22 December, 2017

Magnetic, ferroelectric, and multiferroic materials

Hole-doped cobalt-based Heusler phases as prospective high-performance high-temperature thermoelectrics

Mohd Zeeshan, Jeroen van den Brink, and Hem C. Kandpal

Phys. Rev. Materials 1, 074401 (2017) - Published 1 December, 2017

Understanding the spectroscopic signatures of Mn valence changes in the valence energy loss spectra of Li-Mn-Ni-O spinel oxides

M. K. Kinyanjui, P. Axmann, M. Mancini, G. Gabrielli, P. Balasubramanian, F. Boucher, M. Wohlfahrt-Mehrens, and U. Kaiser

Phys. Rev. Materials 1, 074402 (2017) - Published 7 December, 2017

Magnetic small-angle neutron scattering on bulk metallic glasses: A feasibility study for imaging displacement fields

Denis Mettus, Michael Deckarm, Andreas Leibner, Rainer Birringer, Moritz Stolpe, Ralf Busch, Dirk Honecker, Joachim Kohlbrecher, Patrick Hautle, Nemanja Niketic, Jesús Rodríguez Fernández, Luis Fernández Barquín, and Andreas Michels

Phys. Rev. Materials 1, 074403 (2017) - Published 11 December, 2017

EDITORS' SUGGESTION

Microscopic theory for coupled atomistic magnetization and lattice dynamics

J. Fransson, D. Thonig, P. F. Bessarab, S. Bhattacharjee, J. Hellsvik, and L. Nordström

Phys. Rev. Materials 1, 074404 (2017) - Published 13 December, 2017

EDITORS' SUGGESTION

Skyrmion formation in a bulk chiral magnet at zero magnetic field and above room temperature

K. Karube, J. S. White, D. Morikawa, M. Bartkowiak, A. Kikkawa, Y. Tokunaga, T. Arima, H. M. Rønnow, Y. Tokura, and Y. Taguchi

Phys. Rev. Materials 1, 074405 (2017) - Published 15 December, 2017

Spatially modulated magnetic structure of EuS due to the tetragonal domain structure of ${SrTiO}_{3}$

Aaron J. Rosenberg, Ferhat Katmis, John R. Kirtley, Nuh Gedik, Jagadeesh S. Moodera, and Kathryn A. Moler

Phys. Rev. Materials 1, 074406 (2017) - Published 15 December, 2017

EDITORS' SUGGESTION

Chemical solution synthesis and ferromagnetic resonance of epitaxial thin films of yttrium iron garnet

Irene Lucas, Pilar Jiménez-Cavero, J. M. Vila-Fungueiriño, Cesar Magén, Soraya Sangiao, José Maria de Teresa, Luis Morellón, and Francisco Rivadulla

Phys. Rev. Materials 1, 074407 (2017) - Published 20 December, 2017

Role of electron filling in the magnetic anisotropy of monolayer ${WSe}_{2}$ doped with $5 d$ transition metals

Yan Song, Xiaocha Wang, and Wenbo Mi

Phys. Rev. Materials 1, 074408 (2017) - Published 20 December, 2017

Achieving giant tunneling electroresistance and magnetoresistance by ${BaTiO}_{3} / {SrTiO}_{3}$ barrier and Heusler alloy electrode

Qingyun Wu, Lei Shen, Ming Yang, Jun Zhou, Jingsheng Chen, and Yuan Ping Feng

Phys. Rev. Materials 1, 074409 (2017) - Published 21 December, 2017

Control of surface potential at polar domain walls in a nonpolar oxide

G. F. Nataf, M. Guennou, J. Kreisel, P. Hicher, R. Haumont, O. Aktas, E. K. H. Salje, L. Tortech, C. Mathieu, D. Martinotti, and N. Barrett

Phys. Rev. Materials 1, 074410 (2017) - Published 26 December, 2017

Effect of chemical pressure on competition and cooperation between polar and antiferrodistortive distortions in sodium niobate

Mrinal Jauhari, S. K. Mishra, R. Mittal, P. U. Sastry, and S. L. Chaplot

Phys. Rev. Materials 1, 074411 (2017) - Published 28 December, 2017

EDITORS' SUGGESTION

Real-space investigation of short-range magnetic correlations in fluoride pyrochlores ${NaCaCo}_{2} F_{7}$ and ${NaSrCo}_{2} F_{7}$ with magnetic pair distribution function analysis

Benjamin A. Frandsen, Kate A. Ross, Jason W. Krizan, Gøran J. Nilsen, Andrew R. Wildes, Robert J. Cava, Robert J. Birgeneau, and Simon J. L. Billinge

Phys. Rev. Materials 1, 074412 (2017) - Published 29 December, 2017

Magnetization and anisotropy of cobalt ferrite thin films

F. Eskandari, S. B. Porter, M. Venkatesan, P. Kameli, K. Rode, and J. M. D. Coey

Phys. Rev. Materials 1, 074413 (2017) - Published 29 December, 2017

Semiconducting materials

Interface-sensitive nuclear magnetic resonance at a semiconductor heterojunction using hyperpolarization

Atsushi Goto, Kenjiro Hashi, Shinobu Ohki, and Tadashi Shimizu

Phys. Rev. Materials 1, 074601 (2017) - Published 4 December, 2017

Au-rich filamentary behavior and associated subband gap optical absorption in hyperdoped Si

W. Yang, A. J. Akey, L. A. Smillie, J. P. Mailoa, B. C. Johnson, J. C. McCallum, D. Macdonald, T. Buonassisi, M. J. Aziz, and J. S. Williams

Phys. Rev. Materials 1, 074602 (2017) - Published 22 December, 2017

Correlation between surface reconstruction and polytypism in InAs nanowire selective area epitaxy

Ziyang Liu, Clement Merckling, Rita Rooyackers, Olivier Richard, Hugo Bender, Yves Mols, María Vila, Juan Rubio-Zuazo, Germán R. Castro, Nadine Collaert, Aaron Thean, Wilfried Vandervorst, and Marc Heyns

Phys. Rev. Materials 1, 074603 (2017) - Published 26 December, 2017

Superconducting materials

Growth and structural characterization of large superconducting crystals of ${La}_{2 - x} {Ca}_{1 + x} {Cu}_{2} O_{6}$

J. A. Schneeloch, Z. Guguchia, M. B. Stone, Wei Tian, Ruidan Zhong, K. M. Mohanty, Guangyong Xu, G. D. Gu, and J. M. Tranquada

Phys. Rev. Materials 1, 074801 (2017) - Published 4 December, 2017

Superconductivity in the Nb-Ru-Ge $σ$ phase

Elizabeth M. Carnicom, Weiwei Xie, Zuzanna Sobczak, Tai Kong, Tomasz Klimczuk, and R. J. Cava

Phys. Rev. Materials 1, 074802 (2017) - Published 7 December, 2017

Prediction of high- $T_{c}$ conventional superconductivity in the ternary lithium borohydride system

Christian Kokail, Wolfgang von der Linden, and Lilia Boeri

Phys. Rev. Materials 1, 074803 (2017) - Published 11 December, 2017

Tunable electron-phonon coupling superconductivity in platinum diselenide

Cai Cheng, Jia-Tao Sun, Min Liu, Xiang-Rong Chen, and Sheng Meng

Phys. Rev. Materials 1, 074804 (2017) - Published 26 December, 2017

Other electronic materials

Formation of a conducting ${LaAlO}_{3} / {SrTiO}_{3}$ interface studied by low-energy electron reflection during growth

A. J. H. van der Torren, Z. Liao, C. Xu, N. Gauquelin, C. Yin, J. Aarts, and S. J. van der Molen

Phys. Rev. Materials 1, 075001 (2017) - Published 6 December, 2017

Designing defect-based qubit candidates in wide-gap binary semiconductors for solid-state quantum technologies

Hosung Seo, He Ma, Marco Govoni, and Giulia Galli

Phys. Rev. Materials 1, 075002 (2017) - Published 12 December, 2017

Tuning the magnetocaloric response in half-Heusler/Heusler ${MnNi}_{1 + x} Sb$ solid solutions

Emily E. Levin, Joshua D. Bocarsly, Kira E. Wyckoff, Tresa M. Pollock, and Ram Seshadri

Phys. Rev. Materials 1, 075003 (2017) - Published 14 December, 2017

Synthesis and electronic properties of Ruddlesden-Popper strontium iridate epitaxial thin films stabilized by control of growth kinetics

Xiaoran Liu, Yanwei Cao, B. Pal, S. Middey, M. Kareev, Y. Choi, P. Shafer, D. Haskel, E. Arenholz, and J. Chakhalian

Phys. Rev. Materials 1, 075004 (2017) - Published 22 December, 2017

Materials for energy harvesting, storage, and generation

Charge localization and ordering in $A_{2} {Mn}_{8} O_{16}$ hollandite group oxides: Impact of density functional theory approaches

Merzuk Kaltak, Marivi Fernández-Serra, and Mark S. Hybertsen

Phys. Rev. Materials 1, 075401 (2017) - Published 1 December, 2017

Properties of the ferroelectric visible light absorbing semiconductors: ${Sn}_{2} P_{2} S_{6}$ and ${Sn}_{2} P_{2} {Se}_{6}$

Yuwei Li and David J. Singh

Phys. Rev. Materials 1, 075402 (2017) - Published 5 December, 2017

First-principles theory of doping in layered oxide electrode materials

Khang Hoang

Phys. Rev. Materials 1, 075403 (2017) - Published 6 December, 2017

Doping Li-rich cathode material ${Li}_{2} {MnO}_{3}$ : Interplay between lattice site preference, electronic structure, and delithiation mechanism

Khang Hoang

Phys. Rev. Materials 1, 075404 (2017) - Published 6 December, 2017

Unraveling the electrolyte properties of ${Na}_{3} {SbS}_{4}$ through computation and experiment

Larry E. Rush, Jr., Zachary D. Hood, and N. A. W. Holzwarth

Phys. Rev. Materials 1, 075405 (2017) - Published 11 December, 2017

Fundamental aspects of the structural and electrolyte properties of ${Li}_{2} OHCl$ from simulations and experiment

Jason Howard, Zachary D. Hood, and N. A. W. Holzwarth

Phys. Rev. Materials 1, 075406 (2017) - Published 11 December, 2017

Ab initio design of new cobalt-based half-Heusler materials for thermoelectric applications

Mohd Zeeshan, Harish K. Singh, Jeroen van den Brink, and Hem C. Kandpal

Phys. Rev. Materials 1, 075407 (2017) - Published 12 December, 2017

Real-space study of the optical absorption in alternative phases of silicon

Chin Shen Ong, Sinisa Coh, Marvin L. Cohen, and Steven G. Louie

Phys. Rev. Materials 1, 075408 (2017) - Published 27 December, 2017

Soft, molecular, and amorphous materials

Electronic band gaps of confined linear carbon chains ranging from polyyne to carbyne

Lei Shi, Philip Rohringer, Marius Wanko, Angel Rubio, Sören Waßerroth, Stephanie Reich, Sofie Cambré, Wim Wenseleers, Paola Ayala, and Thomas Pichler

Phys. Rev. Materials 1, 075601 (2017) - Published 12 December, 2017

Nature of the singlet and triplet excitations mediating thermally activated delayed fluorescence

Y. Olivier, B. Yurash, L. Muccioli, G. D’Avino, O. Mikhnenko, J. C. Sancho-García, C. Adachi, T.-Q. Nguyen, and D. Beljonne

Phys. Rev. Materials 1, 075602 (2017) - Published 27 December, 2017

Nanomaterials

Nanocrystalline nickel-graphene nanoplatelets composite: Superior mechanical properties and mechanics of properties enhancement at the atomistic level

Fatemeh Yazdandoost, Ayoub Yari Boroujeni, and Reza Mirzaeifar

Phys. Rev. Materials 1, 076001 (2017) - Published 8 December, 2017

Ionic depletion at the crystalline Gibbs layer of PEG-capped gold nanoparticle brushes at aqueous surfaces

Wenjie Wang, Honghu Zhang, Surya Mallapragada, Alex Travesset, and David Vaknin

Phys. Rev. Materials 1, 076002 (2017) - Published 14 December, 2017

X-ray studies of nanoporous gold: Powder diffraction by large crystals with small holes

Matthias Graf, Bao-Nam Dinh Ngô, Jörg Weissmüller, and Jürgen Markmann

Phys. Rev. Materials 1, 076003 (2017) - Published 19 December, 2017

ERRATA

Erratum: Electronic fitness function for screening semiconductors as thermoelectric materials [Phys. Rev. Materials 1, 065405 (2017)]

Guangzong Xing, Jifeng Sun, Yuwei Li, Xiaofeng Fan, Weitao Zheng, and David J. Singh

Phys. Rev. Materials 1, 079901 (2017) - Published 26 December, 2017