Volume 5, Issue 12

December 2021

Browse Issues:

HIGHLIGHTED ARTICLES

EDITORS' SUGGESTION

Symmetry-enforced topological band crossings in orthorhombic crystals: Classification and materials discovery

Andreas Leonhardt, Moritz M. Hirschmann, Niclas Heinsdorf, Xianxin Wu, Douglas H. Fabini, and Andreas P. Schnyder

Phys. Rev. Materials 5, 124202 (2021) - Published 6 December, 2021

Topological semimetals are highly sought after for their unusual functional properties. The symmetries of a space group can guarantee the existence of band degeneracies with nontrivial topology in its band structures. In this article, the authors list all symmetry enforced band degeneracies in the orthorhombic space groups for spinless band structures, as well as spinful band structures with non-negligible spin-orbit coupling. To connect the results of the symmetry analysis with real materials, criteria for a systematic search in large material databases are introduced and used to provide real material examples for some of the most interesting topological features.

EDITORS' SUGGESTION

Ferroelectric nanodomains in epitaxial GeTe thin films

Boris Croes, Fabien Cheynis, Yide Zhang, Cédric Voulot, Kokou Dodzi Dorkenoo, Salia Cherifi-Hertel, Cristian Mocuta, Michaël Texier, Thomas Cornelius, Olivier Thomas, Marie-Ingrid Richard, Pierre Müller, Stefano Curiotto, and Frédéric Leroy

Phys. Rev. Materials 5, 124415 (2021) - Published 23 December, 2021

In this paper the authors have grown germanium telluride thin films by molecular beam epitaxy on silicon as a proposed system for ferroelectric-based spintronics with high spin-orbit coupling. The structure of ferroelectric domains is explored in a wide range of film thickness. After elucidating the domain wall type and domain volume fraction, the stability of ferroelectric domains with respect to thermomechanical stress is discussed.

LETTERS

Structural and mechanical properties

LETTER

Intrinsic and extrinsic nature of the giant piezoelectric effect in the initial poling of PMN-PT

A. G. A. Nisbet, F. Fabrizi, S. C. Vecchini, M. Stewart, M. G. Cain, T. Hase, P. Finkel, S. Grover, R. Grau-Crespo, and S. P. Collins

Phys. Rev. Materials 5, L120601 (2021) - Published 17 December, 2021

Magnetic, ferroelectric, and multiferroic materials

LETTER

Magnetic frustration in a van der Waals metal CeSiI

Ryutaro Okuma, Clemens Ritter, Gøran J. Nilsen, and Yoshinori Okada

Phys. Rev. Materials 5, L121401 (2021) - Published 6 December, 2021

ARTICLES

Crystal growth, crystallization, and kinetics

Unintended consequence of topochemical reduction of $SrFe O_{3}$ to $SrFe O_{2}$ : Design of infinite layered oxides

Timothy Ferreira, Shree Ram Acharya, Ying Wai Li, David S. Parker, Athena S. Sefat, and Valentino R. Cooper

Phys. Rev. Materials 5, 123401 (2021) - Published 29 December, 2021

Convective mitigation of dendrite growth

Oles Dubrovski and Ofer Manor

Phys. Rev. Materials 5, 123402 (2021) - Published 30 December, 2021

Structural and mechanical properties

Role of rare earth sites and vacancies in the anomalous compression of modulated scheelite tungstates ${R E}_{2}$ ( ${WO}_{4})_{3}$

Nanci Prado Sabalisck, Gerardo Gil-de-Cos, Cristina González-Silgo, Candelaria Guzmán-Afonso, Víctor Lavín, Javier López-Solano, Isabel Teresa Martín-Mateos, Lourdes Mestres, Andrés Mujica, David Santamaría-Pérez, Manuel Eulalio Torres, and Xavier Vendrell

Phys. Rev. Materials 5, 123601 (2021) - Published 3 December, 2021

Giant configurational softening controls atomic-level process of shear banding in metallic glasses

Zeng-Yu Yang and Lan-Hong Dai

Phys. Rev. Materials 5, 123602 (2021) - Published 6 December, 2021

Novel polymorphs and polytypes of lithium chloride from structure predictions based on charge equilibration via neural network technique

Samare Rostami, S. Alireza Ghasemi, and Stefan Goedecker

Phys. Rev. Materials 5, 123603 (2021) - Published 8 December, 2021

Twinning mechanism asymmetry in body-centered cubic tantalum under [001] uniaxial compression/tension

Gaobing Wei, Hongxian Xie, Fuxing Yin, and Guanghong Lu

Phys. Rev. Materials 5, 123604 (2021) - Published 15 December, 2021

Grain boundary characterization from particle coordinates

Nicholas H. P. Orr, Taiki Yanagishima, Eric Maire, and Roel P. A. Dullens

Phys. Rev. Materials 5, 123605 (2021) - Published 17 December, 2021

Stability and mechanical properties of $W_{1 - x} {Mo}_{x} B_{4.2}$ ( $x = 0.0 - 1.0$ ) from first principles

Weiguang Gong, Rui Xu, Xuecheng Shao, Quan Li, and Changfeng Chen

Phys. Rev. Materials 5, 123606 (2021) - Published 20 December, 2021

Development of new methods for materials

Navigating the Ti-C-O and Al-C-O ternary systems through theory-driven discovery

Joseph R. Nelson, Richard J. Needs, and Chris J. Pickard

Phys. Rev. Materials 5, 123801 (2021) - Published 6 December, 2021

General model for the kinetics of solute diffusion at solid-solid interfaces

Fernando D. León-Cázares and Enrique I. Galindo-Nava

Phys. Rev. Materials 5, 123802 (2021) - Published 16 December, 2021

Insights into oxygen vacancies from high-throughput first-principles calculations

Yu Kumagai, Naoki Tsunoda, Akira Takahashi, and Fumiyasu Oba

Phys. Rev. Materials 5, 123803 (2021) - Published 27 December, 2021

Two-dimensional materials

Substrate-dependent synergistic many-body effects in atomically thin two-dimensional $W S_{2}$

Shreyasi Das, Rup K. Chowdhury, Debjani Karmakar, Soumen Das, and Samit K. Ray

Phys. Rev. Materials 5, 124001 (2021) - Published 6 December, 2021

Design of nanoscale capacitors based on metallic borophene and insulating boron nitride layers

Y. Mogulkoc, A. Mogulkoc, H. E. Guler, and E. Durgun

Phys. Rev. Materials 5, 124002 (2021) - Published 13 December, 2021

Hidden electronic phase in strained few-layer $1 T − {TaS}_{2}$

Sruthi S, Hemanta Kumar Kundu, Prasad Vishnubhotla, and Aveek Bid

Phys. Rev. Materials 5, 124003 (2021) - Published 14 December, 2021

Charged vacancy defects in monolayer phosphorene

Biswas Rijal, Anne Marie Z. Tan, Christoph Freysoldt, and Richard G. Hennig

Phys. Rev. Materials 5, 124004 (2021) - Published 15 December, 2021

Near-field thermal radiation of germanium selenide single layer

Cheng-Long Zhou, Xiao-Hu Wu, Yong Zhang, Hong-Liang Yi, and Dino Novko

Phys. Rev. Materials 5, 124005 (2021) - Published 16 December, 2021

High-performance thermoelectric properties of strained two-dimensional tellurium

Shiladitya Karmakar and Tanusri Saha-Dasgupta

Phys. Rev. Materials 5, 124006 (2021) - Published 27 December, 2021

Computational discovery of two-dimensional copper chalcogenides $Cu X$ ( $X$ = S, Se, Te)

Somayeh Faraji, Busheng Wang, Hubert Okadome Valencia, and Gilles Frapper

Phys. Rev. Materials 5, 124007 (2021) - Published 28 December, 2021

Quasihydrostatic versus nonhydrostatic pressure effects on the electrical properties of ${NiPS}_{3}$

Hengbo Cui, Seohee Yun, Kyeong Jun Lee, Chanhyeon Lee, Seo Hyoung Chang, Yongjae Lee, Hyun Hwi Lee, Kalaivanan Raju, Kalimuthu Moovendaran, Raman Sankar, and Kwang-Yong Choi

Phys. Rev. Materials 5, 124008 (2021) - Published 29 December, 2021

Topological and Dirac materials

Role of chemical disorder in tuning the Weyl points in vanadium doped ${Co}_{2} TiSn$

Payal Chaudhary, Krishna Kant Dubey, Gaurav K. Shukla, Sanjay Singh, Surasree Sadhukhan, Sudipta Kanungo, Ajit K. Jena, S.-C. Lee, S. Bhattacharjee, Jan Minár, and Sunil Wilfred D'Souza

Phys. Rev. Materials 5, 124201 (2021) - Published 3 December, 2021

EDITORS' SUGGESTION

Symmetry-enforced topological band crossings in orthorhombic crystals: Classification and materials discovery

Andreas Leonhardt, Moritz M. Hirschmann, Niclas Heinsdorf, Xianxin Wu, Douglas H. Fabini, and Andreas P. Schnyder

Phys. Rev. Materials 5, 124202 (2021) - Published 6 December, 2021

Coexistence of symmetry-enforced phononic Dirac nodal-line net and three-nodal surfaces phonons in solid-state materials: Theory and materials realization

Jianhua Wang, Hongkuan Yuan, Zhi-Ming Yu, Zeying Zhang, and Xiaotian Wang

Phys. Rev. Materials 5, 124203 (2021) - Published 13 December, 2021

Band gap opening in the ${BiSbTeSe}_{2}$ topological surface state induced by ferromagnetic surface reordering

A. K. Kaveev, S. M. Suturin, V. A. Golyashov, K. A. Kokh, S. V. Eremeev, D. A. Estyunin, A. M. Shikin, A. V. Okotrub, A. N. Lavrov, E. F. Schwier, and O. E. Tereshchenko

Phys. Rev. Materials 5, 124204 (2021) - Published 14 December, 2021

Controlling topological defect transitions in nanoscale lead zirconate titanate heterostructures

Vivasha Govinden, Suyash Rijal, Qi Zhang, Daniel Sando, Sergei Prokhorenko, Yousra Nahas, Laurent Bellaiche, and Nagarajan Valanoor

Phys. Rev. Materials 5, 124205 (2021) - Published 15 December, 2021

Growth, characterization, and Chern insulator state in ${MnBi}_{2} {Te}_{4}$ via the chemical vapor transport method

Chaowei Hu, Anyuan Gao, Bryan Stephen Berggren, Hong Li, Rafał Kurleto, Dushyant Narayan, Ilija Zeljkovic, Dan Dessau, Suyang Xu, and Ni Ni

Phys. Rev. Materials 5, 124206 (2021) - Published 16 December, 2021

Identifying the fingerprints of topological states by tuning magnetoresistance in a semimetal: The case of topological half-Heusler ${Pt}_{1 - x} {Au}_{x} LuSb$

Shouvik Chatterjee, Felipe Crasto de Lima, John A. Logan, Yuan Fang, Hadass Inbar, Aranya Goswami, Connor Dempsey, Jason Dong, Shoaib Khalid, Tobias Brown-Heft, Yu-Hao Chang, Taozhi Guo, Daniel J. Pennachio, Nathaniel Wilson, Shalinee Chikara, Alexey Suslov, Alexei V. Fedorov, Dan Read, Jennifer Cano, Anderson Janotti, and Christopher J. Palmstrøm

Phys. Rev. Materials 5, 124207 (2021) - Published 27 December, 2021

Magnetic, ferroelectric, and multiferroic materials

Phase transitions and potential ferroelectricity in noncentrosymmetric ${KNaNbOF}_{5}$

Jaye K. Harada, Po-Hsiu Chien, Haoyu Liu, Sawankumar Patel, Ching-Hwa A. Chen, Nenian Charles, Yan-Yan Hu, Kenneth R. Poeppelmeier, and James M. Rondinelli

Phys. Rev. Materials 5, 124401 (2021) - Published 1 December, 2021

Intertwined magnetization and exchange bias reversals across compensation temperature in $YbCr O_{3}$ compound

Deepak, A. Kumar, and S. M. Yusuf

Phys. Rev. Materials 5, 124402 (2021) - Published 2 December, 2021

Single-domain perpendicular magnetization induced by the coherent O $2 p$ -Ru $4 d$ hybridized state in an ultra-high-quality $SrRu O_{3}$ film

Yuki K. Wakabayashi, Masaki Kobayashi, Yukiharu Takeda, Kosuke Takiguchi, Hiroshi Irie, Shin-ichi Fujimori, Takahito Takeda, Ryo Okano, Yoshiharu Krockenberger, Yoshitaka Taniyasu, and Hideki Yamamoto

Phys. Rev. Materials 5, 124403 (2021) - Published 2 December, 2021

Interplay between magnetism and interface-induced effects in ultrathin manganites

A. Zakharova, M. Caputo, E. B. Guedes, M. Radovic, F. Nolting, and C. Piamonteze

Phys. Rev. Materials 5, 124404 (2021) - Published 3 December, 2021

Ordered and disordered phases in ${CaCu}_{5}$ -type derived structures: Dumbbell cluster modeling with first-principles calculations

Fumiaki Kuroda, Taro Fukazawa, and Takashi Miyake

Phys. Rev. Materials 5, 124405 (2021) - Published 7 December, 2021

Complex magnetic textures in $Ni / {Ir}_{n} / Pt (111)$ ultrathin films

P. C. Carvalho, I. P. Miranda, A. B. Klautau, A. Bergman, and H. M. Petrilli

Phys. Rev. Materials 5, 124406 (2021) - Published 9 December, 2021

Frustrated network of indirect exchange paths between tetrahedrally coordinated Co in ${Ba}_{2} {CoO}_{4}$

Ifeanyi John Onuorah, Muhammad Maikudi Isah, Roberto De Renzi, and Pietro Bonfà

Phys. Rev. Materials 5, 124407 (2021) - Published 9 December, 2021

Tuning magnetic antiskyrmion stability in tetragonal inverse Heusler alloys

Daniil A. Kitchaev and Anton Van der Ven

Phys. Rev. Materials 5, 124408 (2021) - Published 9 December, 2021

Phase transition and domain formation in ferroaxial crystals

T. Hayashida, Y. Uemura, K. Kimura, S. Matsuoka, M. Hagihala, S. Hirose, H. Morioka, T. Hasegawa, and T. Kimura

Phys. Rev. Materials 5, 124409 (2021) - Published 16 December, 2021

Light and microwave driven spin pumping across FeGaB–BiSb interface

Vinay Sharma, Weipeng Wu, Prabesh Bajracharya, Duy Quang To, Anthony Johnson, Anderson Janotti, Garnett W. Bryant, Lars Gundlach, M. Benjamin Jungfleisch, and Ramesh C. Budhani

Phys. Rev. Materials 5, 124410 (2021) - Published 16 December, 2021

Transport spin polarization of noncollinear antiferromagnetic antiperovskites

Gautam Gurung, Ding-Fu Shao, and Evgeny Y. Tsymbal

Phys. Rev. Materials 5, 124411 (2021) - Published 17 December, 2021

${CrSbSe}_{3}$ : A pseudo one-dimensional ferromagnetic semiconductor

Guangyu Wang, Lu Liu, Ke Yang, and Hua Wu

Phys. Rev. Materials 5, 124412 (2021) - Published 20 December, 2021

Magnetism dynamics driven by phase separation in Pr-doped manganite thin films: A ferromagnetic resonance study

D. Carranza-Celis, E. Skoropata, Amlan Biswas, M. R. Fitzsimmons, Ivan K. Schuller, and Juan Gabriel Ramirez

Phys. Rev. Materials 5, 124413 (2021) - Published 20 December, 2021

First- and second-order magnetic anisotropy and damping of europium iron garnet under high strain

Víctor H. Ortiz, Bassim Arkook, Junxue Li, Mohammed Aldosary, Mason Biggerstaff, Wei Yuan, Chad Warren, Yasuhiro Kodera, Javier E. Garay, Igor Barsukov, and Jing Shi

Phys. Rev. Materials 5, 124414 (2021) - Published 22 December, 2021

EDITORS' SUGGESTION

Ferroelectric nanodomains in epitaxial GeTe thin films

Phys. Rev. Materials 5, 124415 (2021) - Published 23 December, 2021

Exploring the possible origin of the spin reorientation transition in ${NdCrO}_{3}$

Hena Das, Alejandro F. Rébola, and Tanusri Saha-Dasgupta

Phys. Rev. Materials 5, 124416 (2021) - Published 27 December, 2021

Relationship between ferroelectric polarization and stoichiometry of ${HfO}_{2}$ surfaces

Adrian Acosta, J. Mark P. Martirez, Norleakvisoth Lim, Jane P. Chang, and Emily A. Carter

Phys. Rev. Materials 5, 124417 (2021) - Published 29 December, 2021

Peripheral chiral spin textures and topological Hall effect in CoSi nanomagnets

Rabindra Pahari, Balamurugan Balasubramanian, Ahsan Ullah, Priyanka Manchanda, Hiroaki Komuro, Robert Streubel, Christoph Klewe, Shah R. Valloppilly, Padraic Shafer, Pratibha Dev, Ralph Skomski, and David J. Sellmyer

Phys. Rev. Materials 5, 124418 (2021) - Published 29 December, 2021

Fabrication of chemically and structurally abrupt ${Eu}_{1 - x} {La}_{x} O / SrO / Si$ interfaces and their analysis by STEM-EELS

R. Held, J. A. Mundy, M. E. Holtz, D. Hodash, T. Mairoser, D. A. Muller, and D. G. Schlom

Phys. Rev. Materials 5, 124419 (2021) - Published 30 December, 2021

Semiconducting materials

Modified band alignment method to obtain hybrid functional accuracy from standard DFT: Application to defects in highly mismatched III-V:Bi alloys

Maciej P. Polak, Robert Kudrawiec, Ryan Jacobs, Izabela Szlufarska, and Dane Morgan

Phys. Rev. Materials 5, 124601 (2021) - Published 3 December, 2021

Estimating disorder and its adverse effects in semiconductor Majorana nanowires

Seongjin Ahn, Haining Pan, Benjamin Woods, Tudor D. Stanescu, and Sankar Das Sarma

Phys. Rev. Materials 5, 124602 (2021) - Published 9 December, 2021

Stress-strain engineering of single-crystalline silicon membranes by ion implantation: Towards direct-gap group-IV semiconductors

Mateus G. Masteghin, Vivian Tong, Eleanor B. Schneider, Cameron C. L. Underwood, Tomas Peach, Benedict N. Murdin, Roger P. Webb, Steven K. Clowes, and David C. Cox

Phys. Rev. Materials 5, 124603 (2021) - Published 21 December, 2021

Structure and magnetism in epitaxial ${Fe}_{1 + x} VSb$ nanocomposite films

Estiaque H. Shourov, Chenyu Zhang, Paul M. Voyles, and Jason K. Kawasaki

Phys. Rev. Materials 5, 124605 (2021) - Published 23 December, 2021

Strain-induced formation of self-assembled InGaN/GaN superlattices in nominal InGaN films grown by plasma-assisted molecular beam epitaxy

Kamruzzaman Khan, Kai Sun, Christian Wurm, Kanak Datta, Parag B. Deotare, and Elaheh Ahmadi

Phys. Rev. Materials 5, 124606 (2021) - Published 28 December, 2021

Other electronic materials

Oxygen-rich tetrahedral surface phase on high-temperature rutile $V O_{2} {(110)}_{T}$ single crystals

Margareta Wagner, Jakub Planer, Bettina S. J. Heller, Jens Langer, Andreas Limbeck, Lynn A. Boatner, Hans-Peter Steinrück, Josef Redinger, Florian Maier, Florian Mittendorfer, Michael Schmid, and Ulrike Diebold

Phys. Rev. Materials 5, 125001 (2021) - Published 2 December, 2021

${ScO}_{x}$ rich surface terminations on lanthanide scandate nanoparticles

Z. R. Mansley, R. J. Paull, E. P. Greenstein, J. G. Wen, K. R. Poeppelmeier, and L. D. Marks

Phys. Rev. Materials 5, 125002 (2021) - Published 23 December, 2021

Growth and characterization of large $(Y, La) {TiO}_{3}$ and $(Y, Ca) {TiO}_{3}$ single crystals

S. Hameed, J. Joe, L. R. Thoutam, J. Garcia-Barriocanal, B. Yu, G. Yu, S. Chi, T. Hong, T. J. Williams, J. W. Freeland, P. M. Gehring, Z. Xu, M. Matsuda, B. Jalan, and M. Greven

Phys. Rev. Materials 5, 125003 (2021) - Published 29 December, 2021

Metamaterials, optical, photonic, and plasmonic materials

Emergence of ferromagnetism through the metal-insulator transition in undoped indium tin oxide films

Samuel Mumford, Tiffany Paul, and Aharon Kapitulnik

Phys. Rev. Materials 5, 125201 (2021) - Published 3 December, 2021

Materials for energy harvesting, storage, and generation

Effects of Cu doping on thermoelectric properties of Al–Si–Ru semiconducting quasicrystalline approximant

Yutaka Iwasaki, Koichi Kitahara, and Kaoru Kimura

Phys. Rev. Materials 5, 125401 (2021) - Published 3 December, 2021

Probabilistic deep learning approach for targeted hybrid organic-inorganic perovskites

Vu Ngoc Tuoc, Nga T. T. Nguyen, Vinit Sharma, and Tran Doan Huan

Phys. Rev. Materials 5, 125402 (2021) - Published 6 December, 2021

Efficiency enhancement in photoelectrochemical water splitting: Defect passivation and boosted charge transfer kinetics of zinc oxide nanostructures via chalcopyrite/chalcogenide mix sensitization

Cigdem Tuc Altaf, Nazrin Abdullayeva, Ozlem Coskun, Alihan Kumtepe, İpek Deniz Yildirim, Emre Erdem, Maochang Liu, Ali Bozbey, Ertan Agar, Mehmet Sankir, and Nurdan Demirci Sankir

Phys. Rev. Materials 5, 125403 (2021) - Published 8 December, 2021

Enhancement effects of interlayer orbital hybridization in Janus MoSSe and tellurene heterostructures for photovoltaic applications

Bin Zhou (周斌), Anyang Cui (崔安阳), Lichen Gao (高立宸), Kai Jiang (姜凯), Liyan Shang (商丽燕), Jinzhong Zhang (张金中), Yawei Li (李亚巍), Shi-Jing Gong (龚士静), Zhigao Hu (胡志高), and Junhao Chu (褚君浩)

Phys. Rev. Materials 5, 125404 (2021) - Published 9 December, 2021