Volume 6, Issue 3

March 2022

Browse Issues:

HIGHLIGHTED ARTICLES

EDITORS' SUGGESTION

Observability of superconductivity in Sr-doped ${Bi}_{2} {Se}_{3}$ at the surface using scanning tunneling microscope

Mahasweta Bagchi, Jens Brede, and Yoichi Ando

Phys. Rev. Materials 6, 034201 (2022) - Published 7 March, 2022

While the materials family of electron-doped Bi $_{2}$ Se $_{3}$ has been established as nematic topological superconductors, the observability of superconductivity on their surface has been controversial for over 10 years. Here, the authors try to resolve this longstanding issue with extensive STM study of high-quality Sr $_{x}$ Bi $_{2}$ Se $_{3}$ crystals. Based on their results they propose that superconductivity cannot reach the surface when the topological surface states are intact, but it becomes observable when the topological surface states are destroyed due to strain. In particular, contamination of the STM tip with micrometer-sized flakes of strained Sr $_{x}$ Bi $_{2}$ Se $_{3}$ can cause spurious observation of superconductivity.

EDITORS' SUGGESTION

Quasiparticle energies and optical excitations of 3C-SiC divacancy from $G W$ and $G W$ plus Bethe-Salpeter equation calculations

Weiwei Gao, Felipe H. da Jornada, Mauro Del Ben, Jack Deslippe, Steven G. Louie, and James R. Chelikowsky

Phys. Rev. Materials 6, 036201 (2022) - Published 17 March, 2022

The authors study the divacancy in 3C-SiC, a promising system for quantum information or sensing applications, using large-scale GW plus Bethe-Salpeter equation simulations of nearly 1000 atoms. Notably, in contrast to the widely studied diamond NV center, low-energy excitonic states of 3C-SiC divacancy show substantial characters of transitions from localized defect states to continuum states. Some defect states that contribute to the low-energy excitations significantly hybridize with conduction bands. This work quantitatively determines the quasiparticle energies of defect states and zero-phonon line energy, emphasizing the importance of frontier conduction bands on the low-energy excitons of 3C-SiC divacancy.

LETTERS

Topological and Dirac materials

LETTER

Observation of multiple nodal lines in SmSbTe

Sabin Regmi, Gyanendra Dhakal, Fairoja Cheenicode Kabeer, Neil Harrison, Firoza Kabir, Anup Pradhan Sakhya, Krzysztof Gofryk, Dariusz Kaczorowski, Peter M. Oppeneer, and Madhab Neupane

Phys. Rev. Materials 6, L031201 (2022) - Published 9 March, 2022

Nanomaterials

LETTER

Geometrical control of disorder-induced magnetic domains in planar synthetic antiferromagnets

Kevin Hofhuis, Xueqiao Wang, Aleš Hrabec, Zhaochu Luo, Zhentao Liu, Pietro Gambardella, Peter M. Derlet, and Laura J. Heyderman

Phys. Rev. Materials 6, L033001 (2022) - Published 4 March, 2022

ARTICLES

Crystal growth, crystallization, and kinetics

Interfacial rearrangements and strain evolution in the thin film growth of ZnPc on glass

Thomas L. Derrien, Andreas E. Lauritzen, Pascal Kaienburg, Ellis Hancox, Chris Nicklin, and Moritz Riede

Phys. Rev. Materials 6, 033401 (2022) - Published 8 March, 2022

Comparison of simulated and measured grain volume changes during grain growth

Xiaoyao Peng, Aditi Bhattacharya, S. Kiana Naghibzadeh, David Kinderlehrer, Robert Suter, Kaushik Dayal, and Gregory S. Rohrer

Phys. Rev. Materials 6, 033402 (2022) - Published 14 March, 2022

Influence of partial fluorination on growth modes of organic molecules on amorphous silicon dioxide

Mila Miletic, Karol Palczynski, and Joachim Dzubiella

Phys. Rev. Materials 6, 033403 (2022) - Published 24 March, 2022

Structural and mechanical properties

Bridge-bond formation in aluminum and its alloys under high pressure

Cong Li, Wenge Yang, and H. W. Sheng

Phys. Rev. Materials 6, 033601 (2022) - Published 1 March, 2022

Abnormal temperature dependent elastic properties of fused silica irradiated by ultrafast lasers

Pieter Vlugter and Yves Bellouard

Phys. Rev. Materials 6, 033602 (2022) - Published 4 March, 2022

Vacancy assisted solute transport mechanisms responsible for the solute atom agglomeration during the early stages of aging in Al-Cu-based alloys

M. A. Quiroga, C. Macchi, and A. Somoza

Phys. Rev. Materials 6, 033603 (2022) - Published 11 March, 2022

Molecular beam epitaxy of single-crystalline bixbyite ${({In}_{1 - x} {Ga}_{x})}_{2} O_{3}$ films ( $x \leq 0.18$ ): Structural properties and consequences of compositional inhomogeneity

Alexandra Papadogianni, Charlotte Wouters, Robert Schewski, Johannes Feldl, Jonas Lähnemann, Takahiro Nagata, Elias Kluth, Martin Feneberg, Rüdiger Goldhahn, Manfred Ramsteiner, Martin Albrecht, and Oliver Bierwagen

Phys. Rev. Materials 6, 033604 (2022) - Published 14 March, 2022

Influence of stress correlations on dislocation glide in random alloys

Ali Rida, Enrique Martinez, David Rodney, and Pierre-Antoine Geslin

Phys. Rev. Materials 6, 033605 (2022) - Published 22 March, 2022

Atomic-level study on the interaction of plastic slip with $Σ 3 {112}$ tilt grain boundary and ${112}$ twins in bcc metals

N. Kvashin, N. Anento, D. Terentyev, and A. Serra

Phys. Rev. Materials 6, 033606 (2022) - Published 25 March, 2022

Dielectric response of rock-salt crystals at finite temperatures from first principles

Nimrod Benshalom, Guy Reuveni, Roman Korobko, Omer Yaffe, and Olle Hellman

Phys. Rev. Materials 6, 033607 (2022) - Published 29 March, 2022

Development of new methods for materials

Graph-based machine learning beyond stable materials and relaxed crystal structures

Filip Ekström Kelvinius, Rickard Armiento, and Fredrik Lindsten

Phys. Rev. Materials 6, 033801 (2022) - Published 11 March, 2022

Canonical approach to cation flux calibration in oxide molecular-beam epitaxy

Jiaxin Sun, Christopher T. Parzyck, June H. Lee, Charles M. Brooks, Lena F. Kourkoutis, Xianglin Ke, Rajiv Misra, Jürgen Schubert, Felix V. Hensling, Matthew R. Barone, Zhe Wang, Megan E. Holtz, Nathaniel J. Schreiber, Qi Song, Hanjong Paik, Tassilo Heeg, David A. Muller, Kyle M. Shen, and Darrell G. Schlom

Phys. Rev. Materials 6, 033802 (2022) - Published 29 March, 2022

Two-dimensional materials

Water dynamics in pristine and porous ${Ti}_{3} C_{2} T_{x}$ MXene as probed by quasielastic neutron scattering

Murillo L. Martins, Tyler S. Mathis, Xuehang Wang, Luke L. Daemen, Yury Gogotsi, and Eugene Mamontov

Phys. Rev. Materials 6, 034001 (2022) - Published 1 March, 2022

Zigzag dice lattice ribbons: Distinct edge morphologies and structure-spectrum correspondences

Lei Hao

Phys. Rev. Materials 6, 034002 (2022) - Published 7 March, 2022

Tunable strongly interacting dipolar excitons in hybrid perovskites

D. A. Baghdasaryan, E. S. Hakobyan, D. B. Hayrapetyan, I. V. Iorsh, I. A. Shelykh, and V. Shahnazaryan

Phys. Rev. Materials 6, 034003 (2022) - Published 7 March, 2022

Ternary pentagonal BNSi monolayer: Two-dimensional structure with potentially high carrier mobility and strong excitonic effects for photocatalytic applications

M. Jahangirzadeh Varjovi, M. E. Kilic, and E. Durgun

Phys. Rev. Materials 6, 034004 (2022) - Published 11 March, 2022

Record-quality GaAs two-dimensional hole systems

Yoon Jang Chung, C. Wang, S. K. Singh, A. Gupta, K. W. Baldwin, K. W. West, M. Shayegan, L. N. Pfeiffer, and R. Winkler

Phys. Rev. Materials 6, 034005 (2022) - Published 14 March, 2022

Second-harmonic and linear spectroscopy of $α − {In}_{2} {Se}_{3}$

Yujin Cho, Sean M. Anderson, Bernardo S. Mendoza, Shun Okano, N. Arzate, Anatoli I. Shkrebtii, Di Wu, Keji Lai, Ramón Carriles, D. R. T. Zahn, and M. C. Downer

Phys. Rev. Materials 6, 034006 (2022) - Published 15 March, 2022

Strong suppression of graphene growth by sulfur superstructure on a nickel substrate

Keisuke Sagisaka, Jun Nara, Jill K. Wenderott, Ryo Kadowaki, Akane Maruta, Tadashi Abukawa, and Daisuke Fujita

Phys. Rev. Materials 6, 034007 (2022) - Published 17 March, 2022

Microscopic modeling of exciton-polariton diffusion coefficients in atomically thin semiconductors

Beatriz Ferreira, Roberto Rosati, and Ermin Malic

Phys. Rev. Materials 6, 034008 (2022) - Published 17 March, 2022

Excitonic effects in graphene-like $C_{3} N$

Miki Bonacci, Matteo Zanfrognini, Elisa Molinari, Alice Ruini, Marilia J. Caldas, Andrea Ferretti, and Daniele Varsano

Phys. Rev. Materials 6, 034009 (2022) - Published 23 March, 2022

First-principles study on the electronic properties of GeC/BSe van der Waals heterostructure: A direct Z-scheme photocatalyst for overall water splitting

Xin Huang, Zhongguo Cui, Xiaomei Shu, Hongyang Dong, Yakui Weng, Yunhui Wang, and Zhihong Yang

Phys. Rev. Materials 6, 034010 (2022) - Published 29 March, 2022

Topological and Dirac materials

EDITORS' SUGGESTION

Observability of superconductivity in Sr-doped ${Bi}_{2} {Se}_{3}$ at the surface using scanning tunneling microscope

Mahasweta Bagchi, Jens Brede, and Yoichi Ando

Phys. Rev. Materials 6, 034201 (2022) - Published 7 March, 2022

Hybrid nodal-ring phonons with hourglass dispersion in ${AgAlO}_{2}$

Z. J. Chen, Z. J. Xie, Y. J. Jin, G. Liu, and H. Xu

Phys. Rev. Materials 6, 034202 (2022) - Published 14 March, 2022

Hall bar measurements of topological surface states of (001) cadmium arsenide thin films interfaced with superconductors

Binghao Guo, Alexander C. Lygo, Tyler N. Pardue, and Susanne Stemmer

Phys. Rev. Materials 6, 034203 (2022) - Published 16 March, 2022

Bulk and surface electronic structure of ${Bi}_{4} {Te}_{3}$ from $G W$ calculations and photoemission experiments

Dmitrii Nabok, Murat Tas, Shotaro Kusaka, Engin Durgun, Christoph Friedrich, Gustav Bihlmayer, Stefan Blügel, Toru Hirahara, and Irene Aguilera

Phys. Rev. Materials 6, 034204 (2022) - Published 23 March, 2022

Selective area epitaxy of PbTe-Pb hybrid nanowires on a lattice-matched substrate

Yuying Jiang, Shuai Yang, Lin Li, Wenyu Song, Wentao Miao, Bingbing Tong, Zuhan Geng, Yichun Gao, Ruidong Li, Fangting Chen, Qinghua Zhang, Fanqi Meng, Lin Gu, Kejing Zhu, Yunyi Zang, Runan Shang, Zhan Cao, Xiao Feng, Qi-Kun Xue, Dong E. Liu, Hao Zhang, and Ke He

Phys. Rev. Materials 6, 034205 (2022) - Published 23 March, 2022

Magnetic, ferroelectric, and multiferroic materials

Magnetization and antiferromagnetic coupling of the interface between a 20 nm $Y_{3} {Fe}_{5} O_{12}$ film and ${Gd}_{3} {Ga}_{5} O_{12}$ substrate

M. J. Roos, P. Quarterman, Jinjun Ding, Mingzhong Wu, B. J. Kirby, and B. L. Zink

Phys. Rev. Materials 6, 034401 (2022) - Published 9 March, 2022

Observation of cation-specific critical behavior at the improper ferroelectric phase transition in ${Gd}_{2} {({MoO}_{4})}_{3}$

Inger-Emma Nylund, Maria Tsoutsouva, Tor Grande, and Dennis Meier

Phys. Rev. Materials 6, 034402 (2022) - Published 10 March, 2022

Domain-wall-induced electromagnons in multiferroics

S. Omid Sayedaghaee, Sergey Prosandeev, Sergei Prokhorenko, Yousra Nahas, Charles Paillard, Bin Xu, and L. Bellaiche

Phys. Rev. Materials 6, 034403 (2022) - Published 21 March, 2022

Isostructural metal-insulator transition driven by dimensional-crossover in ${SrIrO}_{3}$ heterostructures

Shuai Kong, Lei Li, Zengxing Lu, Jiatai Feng, Xuan Zheng, Pengbo Song, You-guo Shi, Yumei Wang, Binghui Ge, Katharina Rolfs, Ekaterina Pomjakushina, Thorsten Schmitt, Nicholas C. Plumb, Ming Shi, Zhicheng Zhong, Milan Radovic, Zhiming Wang, and Run-Wei Li

Phys. Rev. Materials 6, 034404 (2022) - Published 21 March, 2022

Longitudinal piezoelectric, elastic, and dielectric properties of rare-earth aluminum nitride alloys determined by density-functional perturbation theory

P. Daoust, P. Desjardins, R. A. Masut, and Michel Côté

Phys. Rev. Materials 6, 034405 (2022) - Published 21 March, 2022

Magnetic properties of the noncentrosymmetric tetragonal antiferromagnet ${EuPtSi}_{3}$

A. Bauer, A. Senyshyn, R. Bozhanova, W. Simeth, C. Franz, S. Gottlieb-Schönmeyer, M. Meven, T. E. Schrader, and C. Pfleiderer

Phys. Rev. Materials 6, 034406 (2022) - Published 23 March, 2022

Strong correlation between structure and magnetic ordering in tetragonally distorted off-stoichiometric spinels ${Mn}_{1.15} {Co}_{1.85} O_{4}$ and ${Mn}_{1.17} {Co}_{1.60} {Cu}_{0.23} O_{4}$

P. Pramanik, M. Reehuis, M. Tovar, A. Hoser, J.-U. Hoffmann, Y. S. Chen, J. G. Lin, B. Weise, A. Waske, and S. Thota

Phys. Rev. Materials 6, 034407 (2022) - Published 28 March, 2022

Hybrid improper dipolar density wave in ${NaLaCoWO}_{6}$

Andrea Griesi, Enrico Mugnaioli, Arianna E. Lanza, Valentina Vit, Lara Righi, Mauro Gemmi, and Fabio Orlandi

Phys. Rev. Materials 6, 034408 (2022) - Published 30 March, 2022

Semiconducting materials

Common defects in diamond lattices as instances of the general T $\otimes$ $(e + t_{2})$ Jahn-Teller effect

Gabriela Herrero-Saboya, Layla Martin-Samos, Nicolas Richard, and Anne Hemeryck

Phys. Rev. Materials 6, 034601 (2022) - Published 11 March, 2022

Doubling the mobility of InAs/InGaAs selective area grown nanowires

Daria V. Beznasyuk, Sara Martí-Sánchez, Jung-Hyun Kang, Rawa Tanta, Mohana Rajpalke, Tomaš Stankevič, Anna Wulff Christensen, Maria Chiara Spadaro, Roberto Bergamaschini, Nikhil N. Maka, Christian Emanuel N. Petersen, Damon J. Carrad, Thomas Sand Jespersen, Jordi Arbiol, and Peter Krogstrup

Phys. Rev. Materials 6, 034602 (2022) - Published 16 March, 2022

Mechanical strength and band alignment of BAs/GaN heterojunction polar interfaces: A first-principles calculation study

Yuxi He and Hong Sun

Phys. Rev. Materials 6, 034603 (2022) - Published 21 March, 2022

Local positional and spin symmetry breaking as a source of magnetism and insulation in paramagnetic $EuTi O_{3}$

Oleksandr I. Malyi, Xin-Gang Zhao, Annette Bussmann-Holder, and Alex Zunger

Phys. Rev. Materials 6, 034604 (2022) - Published 28 March, 2022

Superconducting materials

Fermi surface topology and anisotropic superconducting gap in electron-doped hydride compounds at high pressure

Shunwei Yao, Qilin Song, Wenjing Hu, Dan Wang, Lin Peng, Tingting Shi, Jing Chen, Xiaolin Liu, Jia Lin, and Xianfeng Chen

Phys. Rev. Materials 6, 034801 (2022) - Published 10 March, 2022

Electron-hole symmetry in quasiparticle spectral weight of cuprates observed via infrared and photoemission spectroscopy

Myounghoon Lee, Dongjoon Song, Yu-Seong Seo, Seulki Roh, Seokbae Lee, Hiroshi Eisaki, and Jungseek Hwang

Phys. Rev. Materials 6, 034802 (2022) - Published 21 March, 2022

Other electronic materials

Density functional simulations of a conductive bridging random access memory cell: Ag filament formation in amorphous ${GeS}_{2}$

Jaakko Akola, Konstantinos Konstantinou, and R. O. Jones

Phys. Rev. Materials 6, 035001 (2022) - Published 4 March, 2022

Crystal structure and electronic property modification of ${Ca}_{2} {RuO}_{4}$ thin films via fluorine doping

Shota Fukuma, Akira Chikamatsu, Tsukasa Katayama, Takahiro Maruyama, Keiichi Yanagisawa, Koji Kimoto, Miho Kitamura, Koji Horiba, Hiroshi Kumigashira, Yasushi Hirose, and Tetsuya Hasegawa

Phys. Rev. Materials 6, 035002 (2022) - Published 23 March, 2022

Data-driven approach to parameterize $SCAN + U$ for an accurate description of $3 d$ transition metal oxide thermochemistry

Nongnuch Artrith, José Antonio Garrido Torres, Alexander Urban, and Mark S. Hybertsen

Phys. Rev. Materials 6, 035003 (2022) - Published 23 March, 2022

Decoupling the conduction from redox reaction and electronic reconstruction at polar oxide interfaces

M. H. Li, H. Li, Y. L. Gan, H. Xu, C. M. Xiong, F. X. Hu, J. R. Sun, T. Schmitt, V. N. Strocov, Y. Z. Chen, and B. G. Shen

Phys. Rev. Materials 6, 035004 (2022) - Published 30 March, 2022

Coherent vibrational dynamics of ${NbO}_{2}$ film

Yuhan Wang, Zhonghui Nie, Yongliang Shi, Yue Wang, and Fengqiu Wang

Phys. Rev. Materials 6, 035005 (2022) - Published 31 March, 2022

Metamaterials, optical, photonic, and plasmonic materials

Strong coupling between a topological insulator and a III-V heterostructure at terahertz frequency

D. Quang To, Zhengtianye Wang, Dai Q. Ho, Ruiqi Hu, Wilder Acuna, Yongchen Liu, Garnett W. Bryant, Anderson Janotti, Joshua M. O. Zide, Stephanie Law, and Matthew F. Doty

Phys. Rev. Materials 6, 035201 (2022) - Published 8 March, 2022

Two-dimensional confinement of excitons at the interface in nonpolar MgZnO/ZnO heterostructures

Muhammad Zakria, David J. Rogers, Joseph Scola, Liangchen Zhu, Mark Lockrey, Philippe Bove, Eric V. Sandana, Ferechteh H. Teherani, Matthew R. Phillips, and Cuong Ton-That

Phys. Rev. Materials 6, 035202 (2022) - Published 15 March, 2022

Materials for energy harvesting, storage, and generation

Improvement of thermoelectric performance in ${Sb}_{2} {Te}_{3} / Te$ composites

Subarna Das, P. Singha, Ramzy Daou, Oleg I. Lebedev, Sylvie Hébert, Antoine Maignan, and Aritra Banerjee

Phys. Rev. Materials 6, 035401 (2022) - Published 4 March, 2022

Two-dimensional tetrahexagonal $C X_{2}$ ( $X$ = P, As, Sb) semiconductors for photocatalytic water splitting under visible light

Mehmet Emin Kilic, Soheil Ershad Rad, and Seymur Jahangirov

Phys. Rev. Materials 6, 035402 (2022) - Published 7 March, 2022

First-principles investigation of CZTS Raman spectra

S. P. Ramkumar, G. Petretto, W. Chen, H. P. C. Miranda, X. Gonze, and G.-M. Rignanese

Phys. Rev. Materials 6, 035403 (2022) - Published 22 March, 2022

Soft, molecular, and amorphous materials

Kinetic fragility directly correlates with the many-body static amorphous order in glass-forming liquids

Indrajit Tah and Smarajit Karmakar

Phys. Rev. Materials 6, 035601 (2022) - Published 7 March, 2022

Dynamic model of monovalent-divalent cation exchange in polyelectrolyte gels

Matan Mussel, Owen Lewis, Peter J. Basser, and Ferenc Horkay

Phys. Rev. Materials 6, 035602 (2022) - Published 24 March, 2022

Extreme mechanics of colloidal polymers under compression: Buckling, creep, and break-up

Simon G. Stuij, Andreas Biebricher, Zhe Gong, Stefano Sacanna, Erwin Peterman, Iddo Heller, and Peter Schall

Phys. Rev. Materials 6, 035603 (2022) - Published 25 March, 2022

Materials for catalysis and electrochemistry

Activity enhancement of platinum oxygen-reduction electrocatalysts using ion-beam induced defects

Tetsuya Kimata, Kenta Kakitani, Shunya Yamamoto, Iwao Shimoyama, Daiju Matsumura, Akihiro Iwase, Wei Mao, Tomohiro Kobayashi, Tetsuya Yamaki, and Takayuki Terai

Phys. Rev. Materials 6, 035801 (2022) - Published 30 March, 2022

Materials for Quantum Technologies

EDITORS' SUGGESTION

Quasiparticle energies and optical excitations of 3C-SiC divacancy from $G W$ and $G W$ plus Bethe-Salpeter equation calculations

Weiwei Gao, Felipe H. da Jornada, Mauro Del Ben, Jack Deslippe, Steven G. Louie, and James R. Chelikowsky

Phys. Rev. Materials 6, 036201 (2022) - Published 17 March, 2022

Epitaxial titanium nitride microwave resonators: Structural, chemical, electrical, and microwave properties

Ran Gao, Wenlong Yu, Hao Deng, Hsiang-Sheng Ku, Zhisheng Li, Minghua Wang, Xiaohe Miao, Yue Lin, and Chunqing Deng

Phys. Rev. Materials 6, 036202 (2022) - Published 24 March, 2022