Volume 2, Issue 7

July 2018

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HIGHLIGHTED ARTICLES

FEATURED IN PHYSICS

Reconstructing grain-shape statistics from electron back-scatter diffraction microscopy

R. S. Farr, Z. Vukmanovic, M. B. Holness, and E. Griffiths

Phys. Rev. Materials 2, 073804 (2018) - Published 31 July, 2018

The size and shape distributions of a material’s grains can be obtained from a 2D image and electron diffraction data.

EDITORS' SUGGESTION

RAPID COMMUNICATION

Layer dependence of third-harmonic generation in thick multilayer graphene

Hao Yang, Honghua Guan, Nicolas Biekert, Ghidewon Arefe, Damien C. Chang, Yawen Sun, Po-Chun Yeh, Xiaoping Liu, Sung-Young Hong, Ida Delač Marion, Marko Kralj, James C. Hone, Richard M. Osgood, Jr., and Jerry I. Dadap

Phys. Rev. Materials 2, 071002(R) (2018) - Published 3 July, 2018

Ultrathin films with tens of nanometer thickness with large optical nonlinearities can be a key to opening a vast array of potential applications in novel optoelectronics and nonlinear optical devices. The authors demonstrate experimentally the existence of an optimal multilayer graphene thickness that yields a peak nonlinear-optical signal by carrying out systematic layer-dependent measurements of third-harmonic generation in thick multilayer-graphene-on-quartz. This peak signal corresponds to ~24 graphene layers. From a physics standpoint, the stacking property of the universal conductivity of graphene is found to be remarkably preserved up to the very thick layers ~50 considered here.

EDITORS' SUGGESTION

Kink-limited Orowan strengthening explains the brittle to ductile transition of irradiated and unirradiated bcc metals

T. D. Swinburne and S. L. Dudarev

Phys. Rev. Materials 2, 073608 (2018) - Published 23 July, 2018

Body centered cubic (bcc) metals such as iron and tungsten exhibit a brittle to ductile transition (BDT) in their fracture properties due to the thermally activated motion of screw dislocations. Bcc metals are critically important to nuclear applications, but the formation of point defects under irradiation can drastically and unpredictably increase the BDT temperature by obstructing dislocation motion. The authors derive and numerically validate a general theory of kink-limited obstacle hardening that shows the activation energy for screw dislocation motion doubles once the obstacle spacing falls below a certain critical value. The model shows striking agreement with fracture experiments across a wide range of un-irradiated and irradiated bcc metals. The presence of obstacles can at most double the ductile to brittle transition temperature.

EDITORS' SUGGESTION

Large phosphorene in-plane contraction induced by interlayer interactions in graphene-phosphorene heterostructures

Benoit Van Troeye, Aurélien Lherbier, Jean-Christophe Charlier, and Xavier Gonze

Phys. Rev. Materials 2, 074001 (2018) - Published 10 July, 2018

A large-scale lattice accommodation has been observed in van der Waals (vdW) heterostructures like graphene on h-BN. In this work, authors discuss the possibility of such lattice accommodation in graphene-phosphorene vdW heterostructures by the mean of density functional theory. Phosphorene is predicted to contract largely in order to accommodate to graphene, leading to drastic changes in term of its electronic properties with a direct to indirect band gap transition. Furthermore, the alignment of the crystalline direction of graphene and phosphorene is found energetically favored.

EDITORS' SUGGESTION

Mechanical control of crystal symmetry and superconductivity in Weyl semimetal ${MoTe}_{2}$

Colin Heikes, I-Lin Liu, Tristin Metz, Chris Eckberg, Paul Neves, Yan Wu, Linda Hung, Phil Piccoli, Huibo Cao, Juscelino Leao, Johnpierre Paglione, Taner Yildirim, Nicholas P. Butch, and William Ratcliff, II

Phys. Rev. Materials 2, 074202 (2018) - Published 30 July, 2018

Semimetalic MoTe $_{2}$ is an exciting material exhibiting both type-II Weyl nodes and superconductivity. Broken inversion symmetry is required for the Weyl semimetal phase, and this material is complicated by a structural phase transition between inversion symmetric (1T’) and nonsymmetric phases (T $_{d}$ ). Further, pressure suppresses the T $_{d}$ phase and strongly enhances the superconducting transition temperature. The authors combined pressure-dependent neutron scattering, transport measurements, and first-principles calculations to deconvolve the structural phase transformation from the superconducting transition. Unexpectedly, both structural phases support superconductivity, and the authors show that anisotropic strain can be used to control which structure accommodates this pressure-enhanced superconductivity.

RAPID COMMUNICATIONS

Two-dimensional materials

RAPID COMMUNICATION

Multivalley two-dimensional electron system in an AlAs quantum well with mobility exceeding $2 \times 10^{6} {cm}^{2} V^{- 1} s^{- 1}$

Yoon Jang Chung, K. A. Villegas Rosales, H. Deng, K. W. Baldwin, K. W. West, M. Shayegan, and L. N. Pfeiffer

Phys. Rev. Materials 2, 071001(R) (2018) - Published 2 July, 2018

EDITORS' SUGGESTION

RAPID COMMUNICATION

Layer dependence of third-harmonic generation in thick multilayer graphene

Phys. Rev. Materials 2, 071002(R) (2018) - Published 3 July, 2018

Nanomaterials

RAPID COMMUNICATION

Non-Heisenberg covalent magnetism in iron oxide clusters

R. Logemann, A. N. Rudenko, M. I. Katsnelson, and A. Kirilyuk

Phys. Rev. Materials 2, 073001(R) (2018) - Published 16 July, 2018

ARTICLES

Crystal growth, crystallization, and kinetics

Stability of wurtzite semipolar surfaces: Algorithms and practices

Yiou Zhang, Jingzhao Zhang, and Junyi Zhu

Phys. Rev. Materials 2, 073401 (2018) - Published 11 July, 2018

Self-organized multigrain patterning with special grain boundaries produced by phase transformation cycling

Yipeng Gao, Yongfeng Zhang, Benjamin W. Beeler, and Yunzhi Wang

Phys. Rev. Materials 2, 073402 (2018) - Published 23 July, 2018

Tunable polymorphism of epitaxial iron oxides in the four-in-one ferroic-on-GaN system with magnetically ordered α-, γ-, $ɛ - {Fe}_{2} O_{3}$ , and ${Fe}_{3} O_{4}$ layers

S. M. Suturin, A. M. Korovin, S. V. Gastev, M. P. Volkov, A. A. Sitnikova, D. A. Kirilenko, M. Tabuchi, and N. S. Sokolov

Phys. Rev. Materials 2, 073403 (2018) - Published 23 July, 2018

Ambient-pressure CVD of graphene on low-index Ni surfaces using methane: A combined experimental and first-principles study

Daniela L. Mafra, Jimena A. Olmos-Asar, Fabio R. Negreiros, Alfonso Reina, Ki Kang Kim, Mildred S. Dresselhaus, Jing Kong, Gary J. Mankey, and Paulo T. Araujo

Phys. Rev. Materials 2, 073404 (2018) - Published 23 July, 2018

Free dendritic tip growth velocities measured in Al-Ge

M. Becker, S. Klein, and F. Kargl

Phys. Rev. Materials 2, 073405 (2018) - Published 30 July, 2018

Directed growth of hydrogen lines on graphene: High-throughput simulations powered by evolutionary algorithm

G. Özbal, J. T. Falkenberg, M. Brandbyge, R. T. Senger, and H. Sevinçli

Phys. Rev. Materials 2, 073406 (2018) - Published 31 July, 2018

Effect of fluoropolymer composition on topochemical synthesis of $SrMn O_{3 − δ} F_{γ}$ oxyfluoride films

Jiayi Wang, Yongjin Shin, Elke Arenholz, Benjamin M. Lefler, James M. Rondinelli, and Steven J. May

Phys. Rev. Materials 2, 073407 (2018) - Published 31 July, 2018

Structural and mechanical properties

Ab initio calculation of thermal expansion with application to understanding Invar behavior in gum metal

I. S. Winter, J. Montoya, K. A. Persson, and D. C. Chrzan

Phys. Rev. Materials 2, 073601 (2018) - Published 2 July, 2018

Necking instabilities in elastoviscoplastic materials

Avraham Moriel and Eran Bouchbinder

Phys. Rev. Materials 2, 073602 (2018) - Published 5 July, 2018

Orbital-free density functional theory characterization of the $β^{'} − M g_{2} A l_{3}$ Samson phase

Houlong L. Zhuang, Mohan Chen, and Emily A. Carter

Phys. Rev. Materials 2, 073603 (2018) - Published 10 July, 2018

Finite-temperature structure of the ${MAPbI}_{3}$ perovskite: Comparing density functional approximations and force fields to experiment

Jonathan Lahnsteiner, Georg Kresse, Jurn Heinen, and Menno Bokdam

Phys. Rev. Materials 2, 073604 (2018) - Published 16 July, 2018

Modeling the long-term evolution of dilute solid solutions in the presence of vacancy fluxes

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

Phys. Rev. Materials 2, 073605 (2018) - Published 16 July, 2018

Role of oxygen functional groups in the friction of water-lubricated low-index diamond surfaces

Takuya Kuwahara, Gianpietro Moras, and Michael Moseler

Phys. Rev. Materials 2, 073606 (2018) - Published 18 July, 2018

Crystallography and substitution patterns in the $Zr O_{2} − YTa O_{4}$ system

Stefan G. Heinze, Anirudh Raju Natarajan, Carlos G. Levi, and Anton Van der Ven

Phys. Rev. Materials 2, 073607 (2018) - Published 19 July, 2018

EDITORS' SUGGESTION

Kink-limited Orowan strengthening explains the brittle to ductile transition of irradiated and unirradiated bcc metals

T. D. Swinburne and S. L. Dudarev

Phys. Rev. Materials 2, 073608 (2018) - Published 23 July, 2018

Unusual composition dependence of transformation temperatures in Ti-Ta-X shape memory alloys

Alberto Ferrari, Alexander Paulsen, Jan Frenzel, Jutta Rogal, Gunther Eggeler, and Ralf Drautz

Phys. Rev. Materials 2, 073609 (2018) - Published 31 July, 2018

Development of new methods for materials

Precipitate-induced nonlinearities of diffusion along grain boundaries in Al-based alloys

Ankit Gupta, Vladislav Kulitcki, Bengü Tas Kavakbasi, Yulia Buranova, Jörg Neugebauer, Gerhard Wilde, Tilmann Hickel, and Sergiy V. Divinski

Phys. Rev. Materials 2, 073801 (2018) - Published 9 July, 2018

${Al}_{x} {Ga}_{1 - x} As$ crystals with direct 2 eV band gaps from computational alchemy

K. Y. Samuel Chang and O. Anatole von Lilienfeld

Phys. Rev. Materials 2, 073802 (2018) - Published 23 July, 2018

Nonempirical dielectric-dependent hybrid functional with range separation for semiconductors and insulators

Wei Chen, Giacomo Miceli, Gian-Marco Rignanese, and Alfredo Pasquarello

Phys. Rev. Materials 2, 073803 (2018) - Published 24 July, 2018

FEATURED IN PHYSICS

Reconstructing grain-shape statistics from electron back-scatter diffraction microscopy

R. S. Farr, Z. Vukmanovic, M. B. Holness, and E. Griffiths

Phys. Rev. Materials 2, 073804 (2018) - Published 31 July, 2018

The size and shape distributions of a material’s grains can be obtained from a 2D image and electron diffraction data.

Two-dimensional materials

EDITORS' SUGGESTION

Large phosphorene in-plane contraction induced by interlayer interactions in graphene-phosphorene heterostructures

Benoit Van Troeye, Aurélien Lherbier, Jean-Christophe Charlier, and Xavier Gonze

Phys. Rev. Materials 2, 074001 (2018) - Published 10 July, 2018

Electronic structures of iMAX phases and their two-dimensional derivatives: A family of piezoelectric materials

Mohammad Khazaei, Vei Wang, Cem Sevik, Ahmad Ranjbar, Masao Arai, and Seiji Yunoki

Phys. Rev. Materials 2, 074002 (2018) - Published 12 July, 2018

Impact of long-range disorder on the two-dimensional electron gas formation at a ${LaAlO}_{3} / {SrTiO}_{3}$ interface

I. V. Maznichenko, S. Ostanin, V. K. Dugaev, I. Mertig, and A. Ernst

Phys. Rev. Materials 2, 074003 (2018) - Published 18 July, 2018

Slippage dynamics of confined water in graphene oxide capillaries

H. G. Kalashami, M. Neek-Amal, and F. M. Peeters

Phys. Rev. Materials 2, 074004 (2018) - Published 23 July, 2018

Intrinsic core level photoemission of suspended monolayer graphene

Toma Susi, Mattia Scardamaglia, Kimmo Mustonen, Mukesh Tripathi, Andreas Mittelberger, Mohamed Al-Hada, Matteo Amati, Hikmet Sezen, Patrick Zeller, Ask H. Larsen, Clemens Mangler, Jannik C. Meyer, Luca Gregoratti, Carla Bittencourt, and Jani Kotakoski

Phys. Rev. Materials 2, 074005 (2018) - Published 23 July, 2018

Electronic structure of exfoliated and epitaxial hexagonal boron nitride

Roland J. Koch, Jyoti Katoch, Simon Moser, Daniel Schwarz, Roland K. Kawakami, Aaron Bostwick, Eli Rotenberg, Chris Jozwiak, and Søren Ulstrup

Phys. Rev. Materials 2, 074006 (2018) - Published 27 July, 2018

Spin-glass behavior and vacancy order in van der Waals layered $β − {MoCl}_{4}$

Michael A. McGuire and Brian C. Sales

Phys. Rev. Materials 2, 074007 (2018) - Published 30 July, 2018

Topological and Dirac materials

Topological band crossings in hexagonal materials

J. Zhang, Y.-H. Chan, C.-K. Chiu, M. G. Vergniory, L. M. Schoop, and A. P. Schnyder

Phys. Rev. Materials 2, 074201 (2018) - Published 11 July, 2018

EDITORS' SUGGESTION

Mechanical control of crystal symmetry and superconductivity in Weyl semimetal ${MoTe}_{2}$

Phys. Rev. Materials 2, 074202 (2018) - Published 30 July, 2018

Magnetic, ferroelectric, and multiferroic materials

Magnetic and electronic properties of NpPdSn

K. Shrestha, D. Antonio, J.-C. Griveau, K. Prokeš, P. Gaczyński, E. Colineau, R. Caciuffo, and K. Gofryk

Phys. Rev. Materials 2, 074401 (2018) - Published 5 July, 2018

Imaging the magnetic states in an actinide ferromagnet ${UMn}_{2} {Ge}_{2}$

Xinzhou Tan, Morgann Berg, Alex de Lozanne, Jeehoon Kim, R. E. Baumbach, E. D. Bauer, J. D. Thompson, and F. Ronning

Phys. Rev. Materials 2, 074402 (2018) - Published 11 July, 2018

Magnetism in amorphous carbon

Yuki Sakai, James R. Chelikowsky, and Marvin L. Cohen

Phys. Rev. Materials 2, 074403 (2018) - Published 13 July, 2018

Engineering Dzyaloshinskii-Moriya interaction in B20 thin-film chiral magnets

Emrah Turgut, Hanjong Paik, Kayla Nguyen, David A. Muller, Darrell G. Schlom, and Gregory D. Fuchs

Phys. Rev. Materials 2, 074404 (2018) - Published 16 July, 2018

Molecular tuning of the magnetic response in organic semiconductors

Erik R. McNellis, Sam Schott, Henning Sirringhaus, and Jairo Sinova

Phys. Rev. Materials 2, 074405 (2018) - Published 20 July, 2018

Determination of spin Hall angle and spin diffusion length in $β$ -phase-dominated tantalum

R. Yu, B. F. Miao, L. Sun, Q. Liu, J. Du, P. Omelchenko, B. Heinrich, Mingzhong Wu, and H. F. Ding

Phys. Rev. Materials 2, 074406 (2018) - Published 23 July, 2018

Incommensurate atomic and magnetic modulations in the spin-frustrated $β − NaMn O_{2}$ triangular lattice

Fabio Orlandi, Eleni Aza, Ioanna Bakaimi, Klaus Kiefer, Bastian Klemke, Andrej Zorko, Denis Arčon, Christopher Stock, George D. Tsibidis, Mark A. Green, Pascal Manuel, and Alexandros Lappas

Phys. Rev. Materials 2, 074407 (2018) - Published 24 July, 2018

Heavy-mass magnetic modes in pyrochlore iridates due to dominant Dzyaloshinskii-Moriya interaction

Ravi Yadav, Manuel Pereiro, Nikolay A. Bogdanov, Satoshi Nishimoto, Anders Bergman, Olle Eriksson, Jeroen van den Brink, and Liviu Hozoi

Phys. Rev. Materials 2, 074408 (2018) - Published 27 July, 2018

Transport, magnetic, thermoelectric, and structural properties of hollandite titanates ${Ba}_{x} {Ti}_{8} O_{16 + δ}$

Y. Yamashita, T. Okuda, S. Mori, Y. Horibe, R. Murata, and T. Katsufuji

Phys. Rev. Materials 2, 074409 (2018) - Published 30 July, 2018

Role of typical elements in ${Nd}_{2} {Fe}_{14} X$ ( $X = B$ , C, N, O, F)

Yasutomi Tatetsu, Yosuke Harashima, Takashi Miyake, and Yoshihiro Gohda

Phys. Rev. Materials 2, 074410 (2018) - Published 31 July, 2018

Semiconducting materials

Oxygen vacancies and hydrogen in amorphous In-Ga-Zn-O and ZnO

Hongfei Li, Yuzheng Guo, and John Robertson

Phys. Rev. Materials 2, 074601 (2018) - Published 25 July, 2018

Superconducting materials

Organic-ion-intercalated FeSe-based superconductors

M. Z. Shi, N. Z. Wang, B. Lei, C. Shang, F. B. Meng, L. K. Ma, F. X. Zhang, D. Z. Kuang, and X. H. Chen

Phys. Rev. Materials 2, 074801 (2018) - Published 5 July, 2018

Ultrahigh critical current densities, the vortex phase diagram, and the effect of granularity of the stoichiometric high- $T_{c}$ superconductor ${CaKFe}_{4} {As}_{4}$

Shiv J. Singh, Matthew Bristow, William R. Meier, Patrick Taylor, Stephen J. Blundell, Paul C. Canfield, and Amalia I. Coldea

Phys. Rev. Materials 2, 074802 (2018) - Published 30 July, 2018

Other electronic materials

Zirconia and hafnia polymorphs: Ground-state structural properties from diffusion Monte Carlo

Hyeondeok Shin, Anouar Benali, Ye Luo, Emily Crabb, Alejandro Lopez-Bezanilla, Laura E. Ratcliff, Andrea M. Jokisaari, and Olle Heinonen

Phys. Rev. Materials 2, 075001 (2018) - Published 11 July, 2018

Wide range dielectric and infrared spectroscopy of (Nb+In) co-doped rutile ceramics

V. Bovtun, J. Petzelt, M. Kempa, D. Nuzhnyy, M. Savinov, S. Kamba, S. M. M. Yee, and D. A. Crandles

Phys. Rev. Materials 2, 075002 (2018) - Published 31 July, 2018

Relativistic $G W$ +BSE study of the optical properties of Ruddlesden-Popper iridates

Peitao Liu, Bongjae Kim, Xing-Qiu Chen, D. D. Sarma, Georg Kresse, and Cesare Franchini

Phys. Rev. Materials 2, 075003 (2018) - Published 31 July, 2018

Metamaterials, optical, photonic, and plasmonic materials

Disorder engineering: From structural coloration to acoustic filters

Nitin Upadhyaya and Ariel Amir

Phys. Rev. Materials 2, 075201 (2018) - Published 5 July, 2018

One- and two-photon absorption spectra of dibenzoterrylene

Z. S. Sadeq, Rodrigo A. Muniz, and J. E. Sipe

Phys. Rev. Materials 2, 075202 (2018) - Published 19 July, 2018

Materials for energy harvesting, storage, and generation

Thermal transport through the magnetic martensitic transition in $M n_{x} M Ge (M = Co, Ni)$

Qiye Zheng, Shannon E. Murray, Zhu Diao, Ankita Bhutani, Daniel P. Shoemaker, and David G. Cahill

Phys. Rev. Materials 2, 075401 (2018) - Published 2 July, 2018

Radiative recombination and electron-phonon coupling in lead-free $C H_{3} N H_{3} Sn I_{3}$ perovskite thin films

Taketo Handa, Tomoko Aharen, Atsushi Wakamiya, and Yoshihiko Kanemitsu

Phys. Rev. Materials 2, 075402 (2018) - Published 6 July, 2018

Thermoelectric properties of chemically substituted full-Heusler $F e_{2} TiS n_{1 − x} S b_{x} (x = 0, 0.1, and 0.2)$ compounds

Ilaria Pallecchi, Marcella Pani, Fabio Ricci, Sébastien Lemal, Daniel I. Bilc, Philippe Ghosez, Cristina Bernini, Niccolò Ardoino, Gianrico Lamura, and Daniele Marré

Phys. Rev. Materials 2, 075403 (2018) - Published 17 July, 2018

Investigation of single phase $C u_{2} ZnS n_{x} S b_{1 - x} S_{4}$ compounds processed by mechanochemical synthesis

F. Neves, A. Stark, N. Schell, M. J. Mendes, H. Aguas, E. Fortunato, R. Martins, J. B. Correia, and A. Joyce

Phys. Rev. Materials 2, 075404 (2018) - Published 24 July, 2018

Electro-chemo-mechanical effects of lithium incorporation in zirconium oxide

Jing Yang, Mostafa Youssef, and Bilge Yildiz

Phys. Rev. Materials 2, 075405 (2018) - Published 26 July, 2018

Soft, molecular, and amorphous materials

Searching for crystal-ice domains in amorphous ices

Fausto Martelli, Nicolas Giovambattista, Salvatore Torquato, and Roberto Car

Phys. Rev. Materials 2, 075601 (2018) - Published 2 July, 2018

Ab initio investigation of monoclinic phase stability and martensitic transformation in crystalline polyethylene

Pär A. T. Olsson, Per Hyldgaard, Elsebeth Schröder, Elin Persson Jutemar, Eskil Andreasson, and Martin Kroon

Phys. Rev. Materials 2, 075602 (2018) - Published 10 July, 2018

Nanomaterials

Emergence of hydrodynamic heat transport in semiconductors at the nanoscale

P. Torres, A. Ziabari, A. Torelló, J. Bafaluy, J. Camacho, X. Cartoixà, A. Shakouri, and F. X. Alvarez

Phys. Rev. Materials 2, 076001 (2018) - Published 2 July, 2018

Nontrivial strength of van der Waals epitaxial interaction in soft perovskites

Yiping Wang, Lei Gao, Yunbo Yang, Yu Xiang, Zhizhong Chen, Yongqi Dong, Hua Zhou, Zhonghou Cai, Gwo-Ching Wang, and Jian Shi

Phys. Rev. Materials 2, 076002 (2018) - Published 27 July, 2018