Volume 2, Issue 8

August 2018

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HIGHLIGHTED ARTICLES

EDITORS' SUGGESTION

RAPID COMMUNICATION

Systematic search for two-dimensional ferromagnetic materials

Yu Zhu, Xianghua Kong, Trevor David Rhone, and Hong Guo

Phys. Rev. Materials 2, 081001(R) (2018) - Published 21 August, 2018

Some recent experiments reported real two-dimensional (2D) ferromagnetic materials (FM) at nonzero Curie temperature. Given the vast material phase-space of 2D van der Waals heterostructures, it will be very exciting to search for 2D FMs with room or higher Curie temperatures. Here, the authors perform a systematic search by screening the nearly 200,000 material entries in the Inorganic Crystal Structure Database (ICSD). The search not only rediscovered the recent experimentally found 2D FMs, but also identified several new 2D FM candidates including one having above-room Curie temperature.

EDITORS' SUGGESTION

RAPID COMMUNICATION

Anisotropic angular magnetoresistance and Fermi surface topology of the candidate novel topological metal ${Pd}_{3} Pb$

N. J. Ghimire, Mojammel A. Khan, A. S. Botana, J. S. Jiang, and J. F. Mitchell

Phys. Rev. Materials 2, 081201(R) (2018) - Published 20 August, 2018

Pd $_{3}$ Pb has recently been predicted to host topological features consisting of a combination of triple nodal points, Dirac points, and open Fermi arcs. Authors’ magnetotransport measurements show that Pd $_{3}$ Pb shares many features with other topological semimetals, including a highly anisotropic Fermi surface, large transverse magnetoresistance, and pronounced Shubnikov-de Hass oscillations. The quantum oscillations indicate that its electronic structure imparts a non-trivial Berry phase to Pd $_{3}$ Pb, potentially associated with the complex topological features predicted theoretically.

EDITORS' SUGGESTION

Ferroelastically protected polarization switching pathways to control electrical conductivity in strain-graded ferroelectric nanoplates

Kwang-Eun Kim, Yong-Jin Kim, Yang Zhang, Fei Xue, Gi-Yeop Kim, Kyung Song, Si-Young Choi, Jun-Ming Liu, Long-Qing Chen, and Chan-Ho Yang

Phys. Rev. Materials 2, 084412 (2018) - Published 27 August, 2018

Charged domain walls have rarely been observed in ferroelectric materials because of instability by large electrostatic energy. In this work, the authors have stabilized charged domain structures by ferroelastic clamping and manipulated resultant electric conductance in ferroelectric nanomaterials. Ferroelectric nanoplates subjected to compressive misfit strain at the bottom but less external stress on the sidewalls exhibit a radial-quadrant in-plane ferroelectric domain structure that is electrostatically unstable but emerges due to the flexoelectric effect associated with the misfit strain relaxation. They report that significant electronic conduction occurs near the edge of a ferroelectric nanoplate and the enhanced electronic conduction can be suppressed by 180 $^{\circ}$ polarization switching in a reversible way.

RAPID COMMUNICATIONS

Structural and mechanical properties

RAPID COMMUNICATION

Interstitial-mediated dislocation climb and the weakening of particle-reinforced alloys under irradiation

D. H. Thompson, E. Tarleton, S. G. Roberts, and S. P. Fitzgerald

Phys. Rev. Materials 2, 080601(R) (2018) - Published 30 August, 2018

Two-dimensional materials

EDITORS' SUGGESTION

RAPID COMMUNICATION

Systematic search for two-dimensional ferromagnetic materials

Yu Zhu, Xianghua Kong, Trevor David Rhone, and Hong Guo

Phys. Rev. Materials 2, 081001(R) (2018) - Published 21 August, 2018

Topological and Dirac materials

EDITORS' SUGGESTION

RAPID COMMUNICATION

Anisotropic angular magnetoresistance and Fermi surface topology of the candidate novel topological metal ${Pd}_{3} Pb$

N. J. Ghimire, Mojammel A. Khan, A. S. Botana, J. S. Jiang, and J. F. Mitchell

Phys. Rev. Materials 2, 081201(R) (2018) - Published 20 August, 2018

Semiconducting materials

RAPID COMMUNICATION

Direct observation of recombination-enhanced dislocation glide in heteroepitaxial GaAs on silicon

Patrick G. Callahan, Brian B. Haidet, Daehwan Jung, Gareth G. E. Seward, and Kunal Mukherjee

Phys. Rev. Materials 2, 081601(R) (2018) - Published 9 August, 2018

Materials for energy harvesting, storage, and generation

RAPID COMMUNICATION

Interaction between filler species in double-filled skutterudites

Yanyun Hu, James R. Salvador, Ning Chen, and Young-June Kim

Phys. Rev. Materials 2, 082401(R) (2018) - Published 16 August, 2018

ARTICLES

Crystal growth, crystallization, and kinetics

Combined ab initio and empirical model of the thermal conductivity of uranium, uranium-zirconium, and uranium-molybdenum

Shuxiang Zhou, Ryan Jacobs, Wei Xie, Eric Tea, Celine Hin, and Dane Morgan

Phys. Rev. Materials 2, 083401 (2018) - Published 3 August, 2018

Mechanism of the growth pattern formation and three-dimensional morphological transition of hcp magnesium alloy dendrite

Jinglian Du, Ang Zhang, Zhipeng Guo, Manhong Yang, Mei Li, and Shoumei Xiong

Phys. Rev. Materials 2, 083402 (2018) - Published 3 August, 2018

Kinetics of nanoring formation on surfaces of stressed thin films

Lin Du, Mikhail Khenner, and Dimitrios Maroudas

Phys. Rev. Materials 2, 083403 (2018) - Published 13 August, 2018

Self-consistent modeling of anisotropic interfaces and missing orientations: Derivation from phase-field crystal

N. Ofori-Opoku, J. A. Warren, and P. W. Voorhees

Phys. Rev. Materials 2, 083404 (2018) - Published 20 August, 2018

Structural and mechanical properties

Shear melting of silicon and diamond and the disappearance of the polyamorphic transition under shear

Gianpietro Moras, Andreas Klemenz, Thomas Reichenbach, Adrien Gola, Hiroshi Uetsuka, Michael Moseler, and Lars Pastewka

Phys. Rev. Materials 2, 083601 (2018) - Published 3 August, 2018

First-principles insights on phase stability of titanium interstitial alloys

N. S. Harsha Gunda and Anton Van der Ven

Phys. Rev. Materials 2, 083602 (2018) - Published 7 August, 2018

Atomistic analysis of the ${10 \bar{1} 2}$ twin stability and growth in $α$ -Ti

Enrique Martínez, Laurent Capolungo, and Carlos N. Tomé

Phys. Rev. Materials 2, 083603 (2018) - Published 7 August, 2018

Tuning the probability of defect formation via substrate strains in ${Sr}_{2} {FeMoO}_{6}$ films

Waheed A. Adeagbo, Martin Hoffmann, Arthur Ernst, Wolfram Hergert, Minnamari Saloaro, Petriina Paturi, and Kalevi Kokko

Phys. Rev. Materials 2, 083604 (2018) - Published 10 August, 2018

How relative defect migration energies drive contrasting temperature-dependent microstructural evolution in irradiated ceramics

Aurélien Debelle, Jean-Paul Crocombette, Alexandre Boulle, Enrique Martinez, Blas Pedro Uberuaga, Diana Bachiller-Perea, Yara Haddad, Frédérico Garrido, Lionel Thomé, and Moni Béhar

Phys. Rev. Materials 2, 083605 (2018) - Published 14 August, 2018

Strain-induced variant selection in heterogeneous nucleation of $α$ -Ti at screw dislocations in $β$ -Ti

Max Poschmann, Joseph Lin, Henry Geerlings, Ian S. Winter, and D. C. Chrzan

Phys. Rev. Materials 2, 083606 (2018) - Published 24 August, 2018

Influence of vibrational entropy on the concentrations of oxygen interstitial clusters and uranium vacancies in nonstoichiometric $U O_{2}$

Aurélien Soulié, Fabien Bruneval, Mihai-Cosmin Marinica, Samuel Murphy, and Jean-Paul Crocombette

Phys. Rev. Materials 2, 083607 (2018) - Published 28 August, 2018

Phase diagram of calcium at high pressure and high temperature

S. Anzellini, D. Errandonea, S. G. MacLeod, P. Botella, D. Daisenberger, J. M. De’Ath, J. Gonzalez-Platas, J. Ibáñez, M. I. McMahon, K. A. Munro, C. Popescu, J. Ruiz-Fuertes, and C. W. Wilson

Phys. Rev. Materials 2, 083608 (2018) - Published 30 August, 2018

Reduced ${CeO}_{2} (111)$ ordered phases as bulk terminations: Introducing the structure of ${Ce}_{3} O_{5}$

G. E. Murgida, V. Ferrari, A. M. Llois, and M. V. Ganduglia-Pirovano

Phys. Rev. Materials 2, 083609 (2018) - Published 31 August, 2018

Development of new methods for materials

Machine learning with force-field-inspired descriptors for materials: Fast screening and mapping energy landscape

Kamal Choudhary, Brian DeCost, and Francesca Tavazza

Phys. Rev. Materials 2, 083801 (2018) - Published 3 August, 2018

SISSO: A compressed-sensing method for identifying the best low-dimensional descriptor in an immensity of offered candidates

Runhai Ouyang, Stefano Curtarolo, Emre Ahmetcik, Matthias Scheffler, and Luca M. Ghiringhelli

Phys. Rev. Materials 2, 083802 (2018) - Published 7 August, 2018

Atomistic-to-continuum description of edge dislocation core: Unification of the Peierls-Nabarro model with linear elasticity

Max Boleininger, Thomas D. Swinburne, and Sergei L. Dudarev

Phys. Rev. Materials 2, 083803 (2018) - Published 31 August, 2018

Two-dimensional materials

Magnetic properties of transition metal dichalcogenides-Fe/Ir(111) interfaces from first principles

Vasile Caciuc, Nicolae Atodiresei, and Stefan Blügel

Phys. Rev. Materials 2, 084001 (2018) - Published 6 August, 2018

Substrate screening effects on the quasiparticle band gap and defect charge transition levels in ${MoS}_{2}$

Mit H. Naik and Manish Jain

Phys. Rev. Materials 2, 084002 (2018) - Published 8 August, 2018

Topological and Dirac materials

Interpenetrating silicene networks: A topological nodal-line semimetal with potential as an anode material for sodium ion batteries

Yu Qie, Junyi Liu, Xiaoyin Li, Shuo Wang, Qiang Sun, and Puru Jena

Phys. Rev. Materials 2, 084201 (2018) - Published 27 August, 2018

Magnetic, ferroelectric, and multiferroic materials

Room-temperature ferrimagnetic multiferroic $BiF e_{0.5} C o_{0.5} O_{3}$ thin films with giant piezoelectric response

Baizhi Gao, Lingfang Lin, Chen Chen, Lujun Wei, Ji Wang, Biao Xu, Chen Li, Jie Bian, Shuai Dong, Jun Du, and Qingyu Xu

Phys. Rev. Materials 2, 084401 (2018) - Published 7 August, 2018

Novel type of ferroelectricity in brownmillerite structures: A first-principles study

Hao Tian, Xiao-Yu Kuang, Ai-Jie Mao, Yurong Yang, Hongjun Xiang, Changsong Xu, S. Omid Sayedaghaee, Jorge Íñiguez, and L. Bellaiche

Phys. Rev. Materials 2, 084402 (2018) - Published 7 August, 2018

Role of antiferromagnetic spin axis on magnetic reconstructions at the (111)-oriented $L a_{0.7} S r_{0.3} Mn O_{3} / LaFe O_{3}$ interface

I. Hallsteinsen, A. Grutter, M. Moreau, S. D. Slöetjes, K. Kjærnes, E. Arenholz, and T. Tybell

Phys. Rev. Materials 2, 084403 (2018) - Published 7 August, 2018

Structural and magnetic transitions accompanied by large responses in epitaxial ${Sr}_{0.5} {Ba}_{0.5} {MnO}_{3}$ films

Temuujin Bayaraa, Yurong Yang, Hong Jian Zhao, Jorge Íñiguez, and L. Bellaiche

Phys. Rev. Materials 2, 084404 (2018) - Published 8 August, 2018

Factors limiting ferroelectric field-effect doping in complex oxide heterostructures

L. Bégon-Lours, V. Rouco, Qiao Qiao, A. Sander, M. A. Roldán, R. Bernard, J. Trastoy, A. Crassous, E. Jacquet, K. Bouzehouane, M. Bibes, J. Santamaría, A. Barthélémy, M. Varela, and Javier E. Villegas

Phys. Rev. Materials 2, 084405 (2018) - Published 14 August, 2018

Spontaneous and field-induced magnetic phase transitions in ${Dy}_{2} {Co}_{3} {Al}_{9}$ : Effects of exchange frustration

D. I. Gorbunov, M. S. Henriques, N. Qureshi, B. Ouladdiaf, C. Salazar Mejía, J. Gronemann, A. V. Andreev, V. Petříček, E. L. Green, and J. Wosnitza

Phys. Rev. Materials 2, 084406 (2018) - Published 15 August, 2018

Tunable magnetic properties in tetragonal Mn-Fe-Ga Heusler films with perpendicular anisotropy for spintronics applications

Adel Kalache, Susanne Selle, Walter Schnelle, Gerhard H. Fecher, Thomas Höche, Claudia Felser, and Anastasios Markou

Phys. Rev. Materials 2, 084407 (2018) - Published 16 August, 2018

Magnetic properties of single crystalline itinerant ferromagnet ${AlFe}_{2} B_{2}$

Tej N. Lamichhane, Li Xiang, Qisheng Lin, Tribhuwan Pandey, David S. Parker, Tae-Hoon Kim, Lin Zhou, Matthew J. Kramer, Sergey L. Bud'ko, and Paul C. Canfield

Phys. Rev. Materials 2, 084408 (2018) - Published 20 August, 2018

Quantum critical points in ferroelectric relaxors: Stuffed tungsten bronze $K_{3} L i_{2} T a_{5} O_{15}$ and lead pyrochlore ( $P b_{2} N b_{2} O_{7}$ )

Rebecca M. Smith, Jonathan Gardner, Finlay D. Morrison, S. E. Rowley, Catarina Ferraz, M. A. Carpenter, Jiasheng Chen, Jack Hodkinson, Siân E. Dutton, and J. F. Scott

Phys. Rev. Materials 2, 084409 (2018) - Published 22 August, 2018

Magnetocrystalline anisotropy in ${YCo}_{5}$ and ${ZrCo}_{5}$ compounds from first-principles real-space pseudopotentials calculations

Masahiro Sakurai, Shunqing Wu, Xin Zhao, Manh Cuong Nguyen, Cai-Zhuang Wang, Kai-Ming Ho, and James R. Chelikowsky

Phys. Rev. Materials 2, 084410 (2018) - Published 24 August, 2018

Real-space pseudopotential method for calculating magnetocrystalline anisotropy

Masahiro Sakurai and James R. Chelikowsky

Phys. Rev. Materials 2, 084411 (2018) - Published 24 August, 2018

EDITORS' SUGGESTION

Ferroelastically protected polarization switching pathways to control electrical conductivity in strain-graded ferroelectric nanoplates

Kwang-Eun Kim, Yong-Jin Kim, Yang Zhang, Fei Xue, Gi-Yeop Kim, Kyung Song, Si-Young Choi, Jun-Ming Liu, Long-Qing Chen, and Chan-Ho Yang

Phys. Rev. Materials 2, 084412 (2018) - Published 27 August, 2018

Caloric response of ${Fe}_{49} {Rh}_{51}$ subjected to uniaxial load and magnetic field

Adrià Gràcia-Condal, Enric Stern-Taulats, Antoni Planes, and Lluís Mañosa

Phys. Rev. Materials 2, 084413 (2018) - Published 30 August, 2018

Local control of defects and switching properties in ferroelectric thin films

Sahar Saremi, Ruijuan Xu, Frances I. Allen, Joshua Maher, Joshua C. Agar, Ran Gao, Peter Hosemann, and Lane W. Martin

Phys. Rev. Materials 2, 084414 (2018) - Published 31 August, 2018

Anomalous remnant magnetization in dilute antiferromagnetic ${Gd}_{1 - x} Y_{x} B_{4}$

S. H. Masunaga, V. B. Barbeta, R. F. Jardim, C. C. Becerra, M. S. Torikachvili, P. F. S. Rosa, and Z. Fisk

Phys. Rev. Materials 2, 084415 (2018) - Published 31 August, 2018

Semiconducting materials

Electrical transport, magnetic, and thermodynamic properties of La-, Pr-, and Nd-doped $BaSn O_{3 - δ}$ single crystals

Eric McCalla, Daniel Phelan, Matthew J. Krogstad, Bogdan Dabrowski, and Chris Leighton

Phys. Rev. Materials 2, 084601 (2018) - Published 3 August, 2018

Large and persistent photoconductivity due to hole-hole correlation in CdS

Han Yin, Austin Akey, and R. Jaramillo

Phys. Rev. Materials 2, 084602 (2018) - Published 3 August, 2018

Metastable rocksalt ZnO is $p$ -type dopable

Anuj Goyal and Vladan Stevanović

Phys. Rev. Materials 2, 084603 (2018) - Published 20 August, 2018

Superconducting materials

In situ x-ray and neutron diffraction investigation of Bi-2212 in multifilamentary wires during thermal treatment

Alberto Martinelli, Emilio Bellingeri, Alessandro Leveratto, Luca Leoncino, Clemens Ritter, and Andrea Malagoli

Phys. Rev. Materials 2, 084801 (2018) - Published 3 August, 2018

Other electronic materials

Properties of mixed transition metal oxides: $M M^{'} O_{3}$ in corundum-type structures $(M, M^{'} = Al, Ti, V, Cr, and Fe)$

H.-L. T. Le, J. Goniakowski, and C. Noguera

Phys. Rev. Materials 2, 085001 (2018) - Published 9 August, 2018

Light control of the nanoscale phase separation in heteroepitaxial nickelates

G. Mattoni, N. Manca, M. Hadjimichael, P. Zubko, A. J. H. van der Torren, C. Yin, S. Catalano, M. Gibert, F. Maccherozzi, Y. Liu, S. S. Dhesi, and A. D. Caviglia

Phys. Rev. Materials 2, 085002 (2018) - Published 13 August, 2018

Crystal growth and metal-insulator transition in two-dimensional layered rare-earth palladates

Yoshiko Nanao, Yoshiharu Krockenberger, Ai Ikeda, Yoshitaka Taniyasu, Michio Naito, and Hideki Yamamoto

Phys. Rev. Materials 2, 085003 (2018) - Published 15 August, 2018

Hidden Mott insulator in metallic ${PdCrO}_{2}$

Frank Lechermann

Phys. Rev. Materials 2, 085004 (2018) - Published 20 August, 2018

Spin density stabilization of local distortions induced by a monovacancy in $δ$ -Pu

Sarah C. Hernandez, Franz J. Freibert, Richard G. Hoagland, Blas P. Uberuaga, and John M. Wills

Phys. Rev. Materials 2, 085005 (2018) - Published 21 August, 2018

Electric-field-controlled reversible order-disorder switching of a metal tip surface

Ludvig de Knoop, Mikael Juhani Kuisma, Joakim Löfgren, Kristof Lodewijks, Mattias Thuvander, Paul Erhart, Alexandre Dmitriev, and Eva Olsson

Phys. Rev. Materials 2, 085006 (2018) - Published 22 August, 2018

Metamaterials, optical, photonic, and plasmonic materials

Emergence of hidden phases of methylammonium lead iodide $({CH}_{3} {NH}_{3} {PbI}_{3})$ upon compression

José A. Flores-Livas, Daniele Tomerini, Maximilian Amsler, Ariadni Boziki, Ursula Rothlisberger, and Stefan Goedecker

Phys. Rev. Materials 2, 085201 (2018) - Published 29 August, 2018

Materials for energy harvesting, storage, and generation

Thermoelectric performance of materials with $Cu C h_{4}$ ( $C h =$ S, Se) tetrahedra: Similarities and differences among their low-dimensional electronic structure from first principles

Masayuki Ochi, Hitoshi Mori, Daichi Kato, Hidetomo Usui, and Kazuhiko Kuroki

Phys. Rev. Materials 2, 085401 (2018) - Published 2 August, 2018

Correlated local dipoles in PbTe

Boris Sangiorgio, Emil S. Bozin, Christos D. Malliakas, Michael Fechner, Arkadiy Simonov, Mercouri G. Kanatzidis, Simon J. L. Billinge, Nicola A. Spaldin, and Thomas Weber

Phys. Rev. Materials 2, 085402 (2018) - Published 6 August, 2018

Insights into cation disorder and phase transitions in CZTS from a first-principles approach

S. P. Ramkumar, A. Miglio, M. J. van Setten, D. Waroquiers, G. Hautier, and G.-M. Rignanese

Phys. Rev. Materials 2, 085403 (2018) - Published 9 August, 2018

Tail state formation in solar cell materials: First principles analyses of zincblende, chalcopyrite, kesterite, and hybrid perovskite crystals

Mitsutoshi Nishiwaki, Keisuke Nagaya, Masato Kato, Shohei Fujimoto, Hitoshi Tampo, Tetsuhiko Miyadera, Masayuki Chikamatsu, Hajime Shibata, and Hiroyuki Fujiwara

Phys. Rev. Materials 2, 085404 (2018) - Published 10 August, 2018

Critical mode and band-gap-controlled bipolar thermoelectric properties of SnSe

I. Loa, S. R. Popuri, A. D. Fortes, and J. W. G. Bos

Phys. Rev. Materials 2, 085405 (2018) - Published 13 August, 2018

Interplay of phase boundary anisotropy and electro-auto-catalytic surface reactions on the lithium intercalation dynamics in ${Li}_{X} {FePO}_{4}$ plateletlike nanoparticles

Neel Nadkarni, Elisha Rejovitsky, Dimitrios Fraggedakis, Claudio V. Di Leo, Raymond B. Smith, Peng Bai, and Martin Z. Bazant

Phys. Rev. Materials 2, 085406 (2018) - Published 16 August, 2018

Machine learning the band gap properties of kesterite $I_{2} − II − IV − V_{4}$ quaternary compounds for photovoltaics applications

L. Weston and C. Stampfl

Phys. Rev. Materials 2, 085407 (2018) - Published 21 August, 2018

Lithiation properties of $s p^{2}$ carbon allotropes

Aurélien Lherbier, Gil Vander Marcken, Benoît Van Troeye, Andrés Rafael Botello-Méndez, Jean-Joseph Adjizian, Geoffroy Hautier, Xavier Gonze, Gian-Marco Rignanese, and Jean-Christophe Charlier

Phys. Rev. Materials 2, 085408 (2018) - Published 29 August, 2018