Volume 5, Issue 9

September 2021

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HIGHLIGHTED ARTICLES

EDITORS' SUGGESTION

LETTER

Anisotropic phonon-mediated electronic transport in chiral Weyl semimetals

Christina A. C. Garcia, Dennis M. Nenno, Georgios Varnavides, and Prineha Narang

Phys. Rev. Materials 5, L091202 (2021) - Published 27 September, 2021

Discovery and observations of exotic, quantized optical and electrical responses have sparked renewed interest in nonmagnetic chiral crystals. Here the authors present a first-principles theoretical study of chiral Weyl semimetals with strong and anisotropic electron-phonon coupling, and predict the emergence of hydrodynamics in these systems. The interplay of phonon-mediated interactions and complex Fermi surface topology presents an opportunity to study both superconductivity and hydrodynamic electron transport in these systems. This work opens fundamental and cross-disciplinary questions across the topological, condensed matter, computational, transport and mesoscopic quantum physics communities.

EDITORS' SUGGESTION

LETTER

Identifying a critical micelle temperature in simulations of disordered asymmetric diblock copolymer melts

Anshul Chawla, Frank S. Bates, Kevin D. Dorfman, and David C. Morse

Phys. Rev. Materials 5, L092601 (2021) - Published 9 September, 2021

In melts of highly asymmetric diblock copolymers, copolymers self-assemble into spherical micelles. Indirect evidence has long suggested the existence of two distinct characteristic temperatures in such materials: A critical micelle temperature (CMT) at which a dense fluid of micelles appears over a narrow range of temperatures and an order disorder transition (ODT) temperature at which micelles crystallize. In this article, molecular dynamics simulations are used to definitively confirm the correctness of this picture in melts of high molecular weight polymers, and to show that the CMT occurs very near where self-consistent field theory predicts the ODT to occur.

REVIEW ARTICLES

Magnetic proximity effects in topological insulator heterostructures: Implementation and characterization

A. J. Grutter and Q. L. He

Phys. Rev. Materials 5, 090301 (2021) - Published 14 September, 2021

Introducing magnetism into topological insulators is critical for realizing exciting quantum transport effects. Higher magnetic ordering temperatures are urgently needed, ideally without increased defect levels in the materials. While both intrinsic magnetic topological insulators and those synthesized through magnetic doping have been highly successful at low-temperatures, magnetic proximity effects are viewed as a potential route towards higher temperature quantum transport. In this research update, the authors highlight recent approaches in introducing magnetic order in topological insulators through interfacing with various magnetic materials, focusing particularly on techniques for characterizing magnetic proximity effects and their applications in (Bi,Sb) $_{2}$ (Se,Te) $_{3}$ based systems.

LETTERS

Two-dimensional materials

LETTER

Limits of lateral expansion in two-dimensional materials with line defects

Pekka Koskinen

Phys. Rev. Materials 5, L091001 (2021) - Published 8 September, 2021

Topological and Dirac materials

LETTER

$Z_{2}$ topology of bismuth

Irene Aguilera, Hyun-Jung Kim, Christoph Friedrich, Gustav Bihlmayer, and Stefan Blügel

Phys. Rev. Materials 5, L091201 (2021) - Published 17 September, 2021

EDITORS' SUGGESTION

LETTER

Anisotropic phonon-mediated electronic transport in chiral Weyl semimetals

Christina A. C. Garcia, Dennis M. Nenno, Georgios Varnavides, and Prineha Narang

Phys. Rev. Materials 5, L091202 (2021) - Published 27 September, 2021

Magnetic, ferroelectric, and multiferroic materials

LETTER

Spin-flip-driven giant magnetotransport in A-type antiferromagnet $NaCr {Te}_{2}$

Junjie Wang, Jun Deng, Xiaowei Liang, Guoying Gao, Tianping Ying, Shangjie Tian, Hechang Lei, Yanpeng Song, Xu Chen, Jian-gang Guo, and Xiaolong Chen

Phys. Rev. Materials 5, L091401 (2021) - Published 29 September, 2021

Materials for energy harvesting, storage, and generation

LETTER

Two-dimensional surface phase diagram of a multicomponent perovskite oxide: ${La}_{0.8} {Sr}_{0.2} {MnO}_{3} (110)$

Giada Franceschi, Michael Schmid, Ulrike Diebold, and Michele Riva

Phys. Rev. Materials 5, L092401 (2021) - Published 24 September, 2021

Soft, molecular, and amorphous materials

EDITORS' SUGGESTION

LETTER

Identifying a critical micelle temperature in simulations of disordered asymmetric diblock copolymer melts

Anshul Chawla, Frank S. Bates, Kevin D. Dorfman, and David C. Morse

Phys. Rev. Materials 5, L092601 (2021) - Published 9 September, 2021

ARTICLES

Structural and mechanical properties

Design of low mass density $γ / γ^{'}$ CoNi-based superalloys with promising high-temperature mechanical properties

Prafull Pandey, Namrata Mazumder, Mahander Pratap Singh, Chaitali Patil, Amit Sharma, Surendra Kumar Makineni, Dipankar Banerjee, and Kamanio Chattopadhyay

Phys. Rev. Materials 5, 093601 (2021) - Published 2 September, 2021

Toughening of soda-lime-silica glass by nanoscale phase separation: Molecular dynamics study

Johan F. S. Christensen, Søren S. Sørensen, Theany To, Mathieu Bauchy, and Morten M. Smedskjaer

Phys. Rev. Materials 5, 093602 (2021) - Published 7 September, 2021

Confined buckling in thin sheets and its correlation to ripplocations: A deformation mechanism in layered solids

H. O. Badr, X. Zhao, S. Koumlis, G. J. Tucker, L. Lamberson, and M. W. Barsoum

Phys. Rev. Materials 5, 093603 (2021) - Published 7 September, 2021

Ab initio prediction of an order-disorder transition in ${Mg}_{2} Ge O_{4}$ : Implication for the nature of super-Earth's mantles

Koichiro Umemoto and Renata M. Wentzcovitch

Phys. Rev. Materials 5, 093604 (2021) - Published 8 September, 2021

Formation mechanism of $〈 111 〉$ interstitial dislocation loops from irradiation-induced C15 clusters in tungsten

Lixia Liu, Ning Gao, Yangchun Chen, Rongyang Qiu, Wangyu Hu, Fei Gao, and Huiqiu Deng

Phys. Rev. Materials 5, 093605 (2021) - Published 20 September, 2021

Development of new methods for materials

First-principles modeling of complexions at the phase boundaries in Ti-doped WC-Co cemented carbides at finite temperatures

Erik Fransson, Martin Gren, Henrik Larsson, and Göran Wahnström

Phys. Rev. Materials 5, 093801 (2021) - Published 7 September, 2021

Two-dimensional materials

Growth, domain structure, and atomic adsorption sites of hBN on the Ni(111) surface

Miriam Raths, Christina Schott, Johannes Knippertz, Markus Franke, You-Ron Lin, Anja Haags, Martin Aeschlimann, Christian Kumpf, and Benjamin Stadtmüller

Phys. Rev. Materials 5, 094001 (2021) - Published 17 September, 2021

Anomalous heavy doping in chemical-vapor-deposited titanium trisulfide nanostructures

Mengxing Sun, Jingzhen Li, Qingqing Ji, Yuxuan Lin, Jiangtao Wang, Cong Su, Ming-Hui Chiu, Yilin Sun, Huayan Si, Tomás Palacios, Jing Lu, Dan Xie, and Jing Kong

Phys. Rev. Materials 5, 094002 (2021) - Published 29 September, 2021

Trichalcogenide semiconductors could provide a platform for quasi-one-dimensional electronic devices, on condition that their tunable doping capability is established. This work presents a synthetic strategy towards degenerately doped titanium trisulfide nanostructures that feature ultralow carrier activation barriers and exceptional ambient stability. The anomalous electrical conductivity of the synthesized nanostructures is revealed both experimentally and computationally to be associated with high-density S22- vacancies, which are generated spontaneously during the chemical vapor deposition process and act effectively as the electron dopants. These results hence portend the tantalizing possibility of constructing nanoscale electronics with defect-engineered trichalcogenide semiconductors.

Electronic states and modulation doping of hexagonal boron nitride trilayers

Taishi Haga, Yuuto Matsuura, Yoshitaka Fujimoto, and Susumu Saito

Phys. Rev. Materials 5, 094003 (2021) - Published 30 September, 2021

Topological and Dirac materials

Alloying-induced enhancement of thermopower in the Dirac-semimetal system ${Cd}_{3 - x} {Zn}_{x} {As}_{2}$

J. Fujioka, M. Kriener, D. Hashizume, Y. Yamasaki, Y. Taguchi, and Y. Tokura

Phys. Rev. Materials 5, 094201 (2021) - Published 7 September, 2021

Versatile electronic states in epitaxial thin films of (Sn-Pb-In)Te: From topological crystalline insulator and polar semimetal to superconductor

Ryutaro Yoshimi, Makoto Masuko, Naoki Ogawa, Minoru Kawamura, Atsushi Tsukazaki, Kei S. Takahashi, Masashi Kawasaki, and Yoshinori Tokura

Phys. Rev. Materials 5, 094202 (2021) - Published 17 September, 2021

Magnetic, ferroelectric, and multiferroic materials

Integer versus half-integer spin on an approximate honeycomb lattice

V. J. Stewart, J. R. Chamorro, and T. M. McQueen

Phys. Rev. Materials 5, 094401 (2021) - Published 7 September, 2021

Absence of zero-field-cooled exchange bias effect in single crystalline ${La}_{2 - x} A_{x}$ ${CoMnO}_{6}$ $(A = Ca, Sr)$ compounds

C. Macchiutti, J. R. Jesus, F. B. Carneiro, L. Bufaiçal, M. Ciomaga Hatnean, G. Balakrishnan, and E. M. Bittar

Phys. Rev. Materials 5, 094402 (2021) - Published 7 September, 2021

Magnetism and site occupancy in epitaxial Y-rich yttrium iron garnet films

Tingyu Su, Shuai Ning, Eunsoo Cho, and Caroline A. Ross

Phys. Rev. Materials 5, 094403 (2021) - Published 8 September, 2021

Tablelike magnetocaloric effect and enhanced refrigerant capacity in $Eu O_{1 − δ}$ thin films

P. Lampen-Kelley, R. Madhogaria, N. S. Bingham, M. H. Phan, P. M. S. Monteiro, N.-J. Steinke, A. Ionescu, C. H. W. Barnes, and H. Srikanth

Phys. Rev. Materials 5, 094404 (2021) - Published 10 September, 2021

Helical versus collinear antiferromagnetic order tuned by magnetic anisotropy in polar and chiral ${(Ni, Mn)}_{3} {TeO}_{6}$

Jaewook Kim, J. Yang, C. J. Won, Kyoo Kim, Bongjae Kim, D. Obeysekera, Dong Woo Lee, and Sang-Wook Cheong

Phys. Rev. Materials 5, 094405 (2021) - Published 13 September, 2021

Quadratic magnetoelectric effect during field cooling in sputter grown ${Cr}_{2} O_{3}$ films

Muftah Al-Mahdawi, Tomohiro Nozaki, Mikihiko Oogane, Hiroshi Imamura, Yasuo Ando, and Masashi Sahashi

Phys. Rev. Materials 5, 094406 (2021) - Published 14 September, 2021

Effect of magnetic anisotropy relaxation on laser-induced magnetization precession in thin galfenol films

P. I. Gerevenkov, D. V. Kuntu, Ia. A. Filatov, L. A. Shelukhin, M. Wang, D. P. Pattnaik, A. W. Rushforth, A. M. Kalashnikova, and N. E. Khokhlov

Phys. Rev. Materials 5, 094407 (2021) - Published 20 September, 2021

Multiferroic properties of oxygen-functionalized magnetic i-MXene

Mingyu Zhao, Jun Chen, Shan-Shan Wang, Ming An, and Shuai Dong

Phys. Rev. Materials 5, 094408 (2021) - Published 21 September, 2021

Hydrogen-bonded single-component organic ferroelectrics revisited by van der Waals density-functional theory calculations

Shoji Ishibashi, Sachio Horiuchi, and Reiji Kumai

Phys. Rev. Materials 5, 094409 (2021) - Published 22 September, 2021

Structural and electronic properties of the first iridium containing mixed B-site spinel oxide: $Cu [{Ir}_{1.5} {Cu}_{0.5}] O_{4}$

M. K. Wallace, Jun Li, P. G. Labarre, S. Svadlenak, D. Haskel, J. Kim, G. E. Sterbinsky, F. Rodolakis, H. Park, A. P. Ramirez, and M. A. Subramanian

Phys. Rev. Materials 5, 094410 (2021) - Published 27 September, 2021

Emergent antiferromagnetic transition in hyperkagome manganese ${Zn}_{2} {Mn}_{3} O_{8}$

Suguru Kitani, Takeshi Yajima, and Hitoshi Kawaji

Phys. Rev. Materials 5, 094411 (2021) - Published 27 September, 2021

Interplay between charge ordering and geometric ferroelectricity in $Lu {Fe}_{2} O_{4} / LuFe O_{3}$ superlattices

Menglei Li, Shaobo Cheng, Wenbin Wang, Xing Li, Na Wang, and Yimei Zhu

Phys. Rev. Materials 5, 094412 (2021) - Published 27 September, 2021

First-principles calculation of oxygen vacancy effects on the magnetic properties of the perovskite ${SrNiO}_{3}$

Eunsoo Cho, Konstantin Klyukin, Shuai Ning, Jiarui Li, Riccardo Comin, Robert J. Green, Bilge Yildiz, and Caroline A. Ross

Phys. Rev. Materials 5, 094413 (2021) - Published 27 September, 2021

Regulation of the phase transition temperature and hysteresis width by changing the composition of ${Eu}_{1 – x} {La}_{x} {Fe}_{3} {(B O_{3})}_{4}$ solid solution

K. N. Boldyrev, V. M. Burlakov, I. A. Gudim, S. Yu. Gavrilkin, and M. N. Popova

Phys. Rev. Materials 5, 094414 (2021) - Published 29 September, 2021

Enhanced magnetic anisotropy in lanthanum M-type hexaferrites by quantum-confined charge transfer

Churna Bhandari, Michael E. Flatté, and Durga Paudyal

Phys. Rev. Materials 5, 094415 (2021) - Published 30 September, 2021

Unconventional magnetic order emerging from competing energy scales in the new $R {Rh}_{3} {Si}_{7}$ intermetallics ( $R$ = Gd-Yb)

Long Qian, Shiming Lei, Binod K. Rai, C.-L. Huang, Alannah M. Hallas, Gregory T. McCandless, Julia Y. Chan, and E. Morosan

Phys. Rev. Materials 5, 094416 (2021) - Published 30 September, 2021

Semiconducting materials

Selective area growth rates of III-V nanowires

Martin Espiñeira Cachaza, Anna Wulff Christensen, Daria Beznasyuk, Tobias Særkjær, Morten Hannibal Madsen, Rawa Tanta, Gunjan Nagda, Sergej Schuwalow, and Peter Krogstrup

Phys. Rev. Materials 5, 094601 (2021) - Published 1 September, 2021

Structural, electronic, and polarization properties of YN and LaN

A. J. E. Rowberg, S. Mu, M. W. Swift, and C. G. Van de Walle

Phys. Rev. Materials 5, 094602 (2021) - Published 7 September, 2021

Effects of free carriers on the optical properties of high mobility transition metal doped ${In}_{2} O_{3}$ transparent conductors

Kingsley O. Egbo, Ayotunde E. Adesina, Chioma V. Ezeh, Chao Ping Liu, and Kin Man Yu

Phys. Rev. Materials 5, 094603 (2021) - Published 17 September, 2021

Superconducting materials

Revisiting the influence of Fe excess in the synthesis of ${BaFe}_{2} S_{3}$

M. L. Amigó, Q. Stahl, A. Maljuk, A. U. B. Wolter, C. Hess, J. Geck, S. Wurmehl, S. Seiro, and B. Büchner

Phys. Rev. Materials 5, 094801 (2021) - Published 10 September, 2021

Construction of $A - B$ heterolayer intermetallic crystals: Case studies of the 1144-phase TM-phosphides $AB$ (TM) $_{4} P_{4}$ (TM=Fe, Ru, Co, Ni)

B. Q. Song, Mingyu Xu, Vladislav Borisov, Olena Palasyuk, C. Z. Wang, Roser Valentí, Paul C. Canfield, and K. M. Ho

Phys. Rev. Materials 5, 094802 (2021) - Published 30 September, 2021

Other electronic materials

Silver hollandite ( ${Ag}_{x} {Mn}_{8} O_{16}$ , $x \leq 2$ ): A highly anisotropic half-metal for spintronics

Francisco Sánchez-Ochoa and Michael Springborg

Phys. Rev. Materials 5, 095001 (2021) - Published 1 September, 2021

Orbital occupancy and hybridization in strained $SrV O_{3}$ epitaxial films

Mathieu Mirjolet, Hari Babu Vasili, Adrian Valadkhani, José Santiso, Vladislav Borisov, Pierluigi Gargiani, Manuel Valvidares, Roser Valentí, and Josep Fontcuberta

Phys. Rev. Materials 5, 095002 (2021) - Published 9 September, 2021

Proton distribution visualization in perovskite nickelate devices utilizing nanofocused x rays

Ivan A. Zaluzhnyy, Peter O. Sprau, Richard Tran, Qi Wang, Hai-Tian Zhang, Zhen Zhang, Tae Joon Park, Nelson Hua, Boyan Stoychev, Mathew J. Cherukara, Martin V. Holt, Evgeny Nazaretski, Xiaojing Huang, Hanfei Yan, Ajith Pattammattel, Yong S. Chu, Shyue Ping Ong, Shriram Ramanathan, Oleg G. Shpyrko, and Alex Frano

Phys. Rev. Materials 5, 095003 (2021) - Published 13 September, 2021

Density functional simulations of decomposition pathways of Ge-rich GeSbTe alloys for phase change memories

O. Abou El Kheir, D. Dragoni, and M. Bernasconi

Phys. Rev. Materials 5, 095004 (2021) - Published 15 September, 2021

Metamaterials, optical, photonic, and plasmonic materials

Photoluminescent properties of the carbon-dimer defect in hexagonal boron-nitride: A many-body finite-size cluster approach

Michael Winter, Manon H. E. Bousquet, Denis Jacquemin, Ivan Duchemin, and Xavier Blase

Phys. Rev. Materials 5, 095201 (2021) - Published 30 September, 2021

Materials for energy harvesting, storage, and generation

Direct band gap halide-double-perovskite absorbers for solar cells and light emitting diodes: Ab initio study of bulk and layers

Anu Bala and Vijay Kumar

Phys. Rev. Materials 5, 095401 (2021) - Published 9 September, 2021

Hot carrier redistribution, electron-phonon interaction, and their role in carrier relaxation in thin film metal-halide perovskites

S. Sourabh, V. R. Whiteside, I. R. Sellers, Y. Zhai, K. Wang, M. C. Beard, V. Yeddu, M. T. Bamidele, and D. Y. Kim

Phys. Rev. Materials 5, 095402 (2021) - Published 15 September, 2021

Parameter-free quantitative simulation of high-dose microstructure and hydrogen retention in ion-irradiated tungsten

Daniel R. Mason, Fredric Granberg, Max Boleininger, Thomas Schwarz-Selinger, Kai Nordlund, and Sergei L. Dudarev

Phys. Rev. Materials 5, 095403 (2021) - Published 17 September, 2021

Energy landscape in silver-bismuth-iodide rudorffites: Combining scanning tunneling spectroscopy and Kelvin probe force microscopy

Arpan Bera, Subham Paramanik, Abhishek Maiti, and Amlan J. Pal

Phys. Rev. Materials 5, 095404 (2021) - Published 22 September, 2021

Magnetocaloric effect in the Laves-phase ${Ho}_{1 - x} {Dy}_{x} {Al}_{2}$ family in high magnetic fields

E. Bykov, W. Liu, K. Skokov, F. Scheibel, O. Gutfleisch, S. Taskaev, V. Khovaylo, D. Plakhotskiy, C. Salazar Mejia, J. Wosnitza, and T. Gottschall

Phys. Rev. Materials 5, 095405 (2021) - Published 27 September, 2021

Soft, molecular, and amorphous materials

Intramolecular structure and dynamics in computationally designed peptide-based polymers displaying tunable chain stiffness

Nairiti J. Sinha, Yi Shi, Yao Tang, Christopher J. Kloxin, Jeffery G. Saven, Antonio Faraone, Grethe V. Jensen, and Darrin J. Pochan

Phys. Rev. Materials 5, 095601 (2021) - Published 7 September, 2021

Nanomaterials

Hot-press sintering of aluminum nitride nanoceramics

Aoyan Liang, Chang Liu, and Paulo S. Branicio

Phys. Rev. Materials 5, 096001 (2021) - Published 27 September, 2021