Volume 5, Issue 8

August 2021

Browse Issues:

HIGHLIGHTED ARTICLES

EDITORS' SUGGESTION

Machine learning band gaps from the electron density

Javier Robledo Moreno, Johannes Flick, and Antoine Georges

Phys. Rev. Materials 5, 083802 (2021) - Published 10 August, 2021

The accurate estimation of band gaps of solid-state materials is of great relevance for modern optoelectronic, electronic, and photovoltaic applications. However, the precise $a b$ $i n i t i o$ computation of accurate band gaps is a resource intensive task. In this article, inspired by the Hohenberg-Kohn theorem of density-functional theory, the authors demonstrate the possibility of explicitly parametrizing the mapping between the electron density in the unit cell and the corresponding experimental band gap in real materials using deep neural networks. The proposed data-driven approach achieves accuracies comparable to state of the art $a b$ $i n i t i o$ approaches, at a much lower computational cost.

EDITORS' SUGGESTION

Balancing orbital effects and on-site Coulomb repulsion through Na modulations in ${Na}_{x} V O_{2}$

Xi Chen, Hao Tang, Yichao Wang, and Xin Li

Phys. Rev. Materials 5, 084402 (2021) - Published 6 August, 2021

A common Na density wave pattern is found to evolve in Na $_{x}$ TiO $_{2}$ , Na $_{x}$ VO $_{2}$ , and Na $_{x}$ CrO $_{2}$ , where the separation of antiphase boundary within the pattern continuously changes with Na composition, corresponding to the incommensurate peak shift found in the $i n$ $s i t u$ x-ray diffraction. More details disclosed by x-ray diffraction analysis, $a b$ $i n i t i o$ simulation and theoretical modeling suggest that the unique trimer structure in the P2 stacking of Na $_{x}$ VO $_{2}$ is a delicate balance between strong electronic correlations and orbital effects, well explaining the metal insulator transition of the material. On the contrary, the remaining materials, due to the lack of such a delicate balance, share a sodium-modulated Peierls-like transition for the dimer formation instead.

EDITORS' SUGGESTION

Imaging the spin chirality of ferrimagnetic Néel skyrmions stabilized on topological antiferromagnetic ${Mn}_{3} Sn$

Teng Xu, Zhen Chen, Heng-An Zhou, Zidong Wang, Yiqing Dong, Lucia Aballe, Michael Foerster, Pierluigi Gargiani, Manuel Valvidares, David M. Bracher, Tatiana Savchenko, Armin Kleibert, Riccardo Tomasello, Giovanni Finocchio, Soong-Guen Je, Mi-Young Im, David A. Muller, and Wanjun Jiang

Phys. Rev. Materials 5, 084406 (2021) - Published 13 August, 2021

Fabricating new skyrmion-hosting materials and characterizing their topological spin textures are crucial for next-generation spintronic devices. Here, the authors successfully stabilize ferrimagnetic Neel-type skyrmions in heavy-metal-free multilayer CoTb films through interfacing with noncollinear antiferromagnet Mn $_{3}$ Sn layers, in which the spin chirality can be controlled by the opposite stacking order. Further, a new Lorentz scanning transmission electron microscopy technique is employed to resolve both the internal spin structure of the skyrmions and their chirality. Their results show how noncollinear topological antiferromagnets can be incorporated to design chiral nanomagnets, and set a possible route for bridging antiferromagnet spintronics with skyrmionics.

EDITORS' SUGGESTION

Photoluminescence spectra of point defects in semiconductors: Validation of first-principles calculations

Yu Jin, Marco Govoni, Gary Wolfowicz, Sean E. Sullivan, F. Joseph Heremans, David D. Awschalom, and Giulia Galli

Phys. Rev. Materials 5, 084603 (2021) - Published 24 August, 2021

Optically and magnetically active point defects in semiconductors are interesting platforms for the development of solid-state quantum technologies. Their optical properties are usually probed by measuring photoluminescence spectra, which provide information on excitation energies and on the interaction of electrons with lattice vibrations. The authors present a detailed validation protocol of first principles calculations of photoluminescence spectra of defects in diamond and SiC, necessary for the interpretation of experiments and for robust predictions of the electronic properties of point defects in semiconductors.

LETTERS

Structural and mechanical properties

LETTER

Fused borophenes: A new family of superhard light-weight materials

Santanu Saha, Wolfgang von der Linden, and Lilia Boeri

Phys. Rev. Materials 5, L080601 (2021) - Published 11 August, 2021

ARTICLES

Crystal growth, crystallization, and kinetics

Czochralski growth and characterization of the multicomponent garnet ${({Lu}_{1 / 4} {Yb}_{1 / 4} Y_{1 / 4} {Gd}_{1 / 4})}_{3} {Al}_{5} O_{12}$

Matheus Pianassola, Luis Stand, Madeline Loveday, Bryan C. Chakoumakos, Merry Koschan, Charles L. Melcher, and Mariya Zhuravleva

Phys. Rev. Materials 5, 083401 (2021) - Published 18 August, 2021

Solid-phase epitaxial growth of the correlated-electron transparent conducting oxide $SrV O_{3}$

Samuel D. Marks, Lin Lin, Peng Zuo, Patrick J. Strohbeen, Ryan Jacobs, Dongxue Du, Jason R. Waldvogel, Rui Liu, Donald E. Savage, John H. Booske, Jason K. Kawasaki, Susan E. Babcock, Dane Morgan, and Paul G. Evans

Phys. Rev. Materials 5, 083402 (2021) - Published 23 August, 2021

Tuning of electronic structure, magnetic phase, and transition temperature in two-dimensional Cr-based Janus MXenes

B. Akgenc, E. Vatansever, and F. Ersan

Phys. Rev. Materials 5, 083403 (2021) - Published 30 August, 2021

Structural and mechanical properties

Unraveling the discontinuous plastic flow of a Co-Cr-Fe-Ni-Mo multiprincipal-element alloy at deep cryogenic temperatures

Jongun Moon, Elena Tabachnikova, Sergii Shumilin, Tetiana Hryhorova, Yuri Estrin, Jamieson Brechtl, Peter K. Liaw, Wenqing Wang, Karin A. Dahmen, and Hyoung Seop Kim

Phys. Rev. Materials 5, 083601 (2021) - Published 4 August, 2021

Direct detection of plasticity onset through total-strain profile evolution

Stefanos Papanikolaou and Mikko J. Alava

Phys. Rev. Materials 5, 083602 (2021) - Published 6 August, 2021

Accelerated molecular dynamics simulations of dislocation climb in nickel

Lauren T. W. Fey, Anne Marie Z. Tan, Thomas D. Swinburne, Danny Perez, and Dallas R. Trinkle

Phys. Rev. Materials 5, 083603 (2021) - Published 9 August, 2021

Novel approach to characterize the deformation under Berkovich and spherical indentations: Study on magnesium single crystals

K. P. Raineesh, K. Sairam, K. Rajesh, and K. Eswar Prasad

Phys. Rev. Materials 5, 083604 (2021) - Published 10 August, 2021

Mechanical properties of hydrated cesium-lithium aluminoborate glasses

Theany To, Christoffer R. Pedersen, Christian Gamst, Malthe H. Andersen, Lars R. Jensen, and Morten M. Smedskjaer

Phys. Rev. Materials 5, 083605 (2021) - Published 11 August, 2021

Deformations related to atom mixing in $Si / {SiO}_{2} / Si$ nanopillars under high-fluence broad-beam irradiation

C. Fridlund, A. Lopez-Cazalilla, K. Nordlund, and F. Djurabekova

Phys. Rev. Materials 5, 083606 (2021) - Published 16 August, 2021

Bifurcation of nanoscale thermolubric friction behavior for sliding on $Mo S_{2}$

Kathryn R. Hasz, Mohammad R. Vazirisereshk, Ashlie Martini, and Robert W. Carpick

Phys. Rev. Materials 5, 083607 (2021) - Published 26 August, 2021

Tin-pest problem as a test of density functionals using high-throughput calculations

Michael J. Mehl, Mateo Ronquillo, David Hicks, Marco Esters, Corey Oses, Rico Friedrich, Andriy Smolyanyuk, Eric Gossett, Daniel Finkenstadt, and Stefano Curtarolo

Phys. Rev. Materials 5, 083608 (2021) - Published 30 August, 2021

Development of new methods for materials

Reactivity of transition-metal alloys to oxygen and sulfur

Rajarshi Tiwari, James Nelson, Chen Xu, and Stefano Sanvito

Phys. Rev. Materials 5, 083801 (2021) - Published 9 August, 2021

EDITORS' SUGGESTION

Machine learning band gaps from the electron density

Javier Robledo Moreno, Johannes Flick, and Antoine Georges

Phys. Rev. Materials 5, 083802 (2021) - Published 10 August, 2021

Excitons and carriers in transient absorption and time-resolved ARPES spectroscopy: An ab initio approach

D. Sangalli

Phys. Rev. Materials 5, 083803 (2021) - Published 20 August, 2021

Improved Al-Mg alloy surface segregation predictions with a machine learning atomistic potential

Christopher M. Andolina, Jacob G. Wright, Nishith Das, and Wissam A. Saidi

Phys. Rev. Materials 5, 083804 (2021) - Published 24 August, 2021

Electronic structure of van der Waals ferromagnet ${CrI}_{3}$ from self-consistent vertex corrected $G W$ approaches

Andrey L. Kutepov

Phys. Rev. Materials 5, 083805 (2021) - Published 27 August, 2021

Large-scale structure prediction of near-stoichiometric magnesium oxide based on a machine-learned interatomic potential: Crystalline phases and oxygen-vacancy ordering

Hossein Tahmasbi, Stefan Goedecker, and S. Alireza Ghasemi

Phys. Rev. Materials 5, 083806 (2021) - Published 30 August, 2021

Two-dimensional materials

Atypical behavior of intrinsic defects and promising dopants in two-dimensional ${WS}_{2}$

Akash Singh and Abhishek Kumar Singh

Phys. Rev. Materials 5, 084001 (2021) - Published 2 August, 2021

Directional anisotropy of friction in microscale superlubric graphite/ $h BN$ heterojunctions

Yiming Song, Jin Wang, Yiran Wang, Michael Urbakh, Quanshui Zheng, and Ming Ma

Phys. Rev. Materials 5, 084002 (2021) - Published 9 August, 2021

Impact of nitrogen doping on the band structure and the charge carrier scattering in monolayer graphene

Marie-Luise Braatz, Lothar Veith, Janis Köster, Ute Kaiser, Axel Binder, Martin Gradhand, and Mathias Kläui

Phys. Rev. Materials 5, 084003 (2021) - Published 12 August, 2021

Switchable domains in point contacts based on transition metal tellurides

Yu. G. Naidyuk, D. L. Bashlakov, O. E. Kvitnitskaya, B. R. Piening, G. Shipunov, D. V. Efremov, S. Aswartham, and B. Büchner

Phys. Rev. Materials 5, 084004 (2021) - Published 16 August, 2021

Tuning the critical Li intercalation concentrations for $Mo X_{2}$ ( $X = S$ , Se, or Te) bilayer phase transitions

C. D. Spataru, M. D. Witman, and R. E. Jones

Phys. Rev. Materials 5, 084005 (2021) - Published 18 August, 2021

Hexagonal approximant of the dodecagonal oxide quasicrystal on Pt(111)

M. Maniraj, L. V. Tran, O. Krahn, S. Schenk, W. Widdra, and S. Förster

Phys. Rev. Materials 5, 084006 (2021) - Published 19 August, 2021

Electronic structure of a borophene layer in rare-earth aluminum/chromium boride and its hydrogenated derivative borophane

Masahito Niibe, Mathis Cameau, Nguyen Thanh Cuong, Omeji Ilemona Sunday, Xiaoni Zhang, Yuki Tsujikawa, Susumu Okada, Kunio Yubuta, Takahiro Kondo, and Iwao Matsuda

Phys. Rev. Materials 5, 084007 (2021) - Published 23 August, 2021

Flat bands, electron interactions, and magnetic order in magic-angle mono-trilayer graphene

Zachary A. H. Goodwin, Lennart Klebl, Valerio Vitale, Xia Liang, Vivek Gogtay, Xavier van Gorp, Dante M. Kennes, Arash A. Mostofi, and Johannes Lischner

Phys. Rev. Materials 5, 084008 (2021) - Published 24 August, 2021

Topological and Dirac materials

Suppression of axionic charge density wave and onset of superconductivity in the chiral Weyl semimetal ${Ta}_{2} {Se}_{8} I$

Qing-Ge Mu, Dennis Nenno, Yan-Peng Qi, Feng-Ren Fan, Cuiying Pei, Moaz ElGhazali, Johannes Gooth, Claudia Felser, Prineha Narang, and Sergey Medvedev

Phys. Rev. Materials 5, 084201 (2021) - Published 9 August, 2021

Classification and materials realization of topologically robust nodal ring phonons

R. Y. Wang, Z. J. Chen, Z. Q. Huang, B. W. Xia, and H. Xu

Phys. Rev. Materials 5, 084202 (2021) - Published 12 August, 2021

Screening two-dimensional materials with topological flat bands

Hang Liu, Sheng Meng, and Feng Liu

Phys. Rev. Materials 5, 084203 (2021) - Published 16 August, 2021

First-principles feasibility assessment of a topological insulator at the InAs/GaSb interface

Shuyang Yang, Derek Dardzinski, Andrea Hwang, Dmitry I. Pikulin, Georg W. Winkler, and Noa Marom

Phys. Rev. Materials 5, 084204 (2021) - Published 18 August, 2021

Magnetic, ferroelectric, and multiferroic materials

Pressure-induced anomalies in the magnetic transitions of the exotic multiferroic material ${Tb}_{2} {BaNiO}_{5}$

K. K. Iyer, Ram Kumar, S. Rayaprol, K. Maiti, and E. V. Sampathkumaran

Phys. Rev. Materials 5, 084401 (2021) - Published 5 August, 2021

EDITORS' SUGGESTION

Balancing orbital effects and on-site Coulomb repulsion through Na modulations in ${Na}_{x} V O_{2}$

Xi Chen, Hao Tang, Yichao Wang, and Xin Li

Phys. Rev. Materials 5, 084402 (2021) - Published 6 August, 2021

Evaluating the effects of structural disorder on the magnetic properties of ${Nd}_{2} {Zr}_{2} O_{7}$

Eli Zoghlin, Julian Schmehr, Collin Holgate, Rebecca Dally, Yaohua Liu, Geneva Laurita, and Stephen D. Wilson

Phys. Rev. Materials 5, 084403 (2021) - Published 9 August, 2021

Hf thickness dependence of perpendicular magnetic anisotropy, damping and interfacial Dzyaloshinskii-Moriya interaction in $Pt / CoFe / Hf / {HfO}_{2}$

D. Ourdani, Y. Roussigné, R. B. Mos, M. Nasui, S. M. Chérif, M. S. Gabor, and M. Belmeguenai

Phys. Rev. Materials 5, 084404 (2021) - Published 11 August, 2021

Phase competition and negative piezoelectricity in interlayer-sliding ferroelectric $Zr I_{2}$

Ning Ding, Jun Chen, Churen Gui, Haipeng You, Xiaoyan Yao, and Shuai Dong

Phys. Rev. Materials 5, 084405 (2021) - Published 13 August, 2021

EDITORS' SUGGESTION

Imaging the spin chirality of ferrimagnetic Néel skyrmions stabilized on topological antiferromagnetic ${Mn}_{3} Sn$

Phys. Rev. Materials 5, 084406 (2021) - Published 13 August, 2021

${Li}_{2} Sr {[MnN]}_{2}$ : A magnetically ordered metallic nitride

F. Hirschberger, T. J. Ballé, C. Haas, W. Scherer, A. A. Tsirlin, Yu. Prots, P. Höhn, and A. Jesche

Phys. Rev. Materials 5, 084407 (2021) - Published 20 August, 2021

Magnetism and spin transport in platinum/scandium-substituted terbium iron garnet heterostructures

Bharat Khurana, Jackson J. Bauer, Pengxiang Zhang, Taqiyyah Safi, Chung-Tao Chou, Justin T. Hou, Takian Fakhrul, Yabin Fan, Luqiao Liu, and Caroline A. Ross

Phys. Rev. Materials 5, 084408 (2021) - Published 23 August, 2021

Ferromagnetism in ultrathin surface-free ${La}_{0.7} {Sr}_{0.3} {MnO}_{3}$ layers in electrostatically defined heterostructures

A. Galdi, N. Coppola, C. Sacco, L. Maritato, P. Bencok, P. Steadman, P. Orgiani, and C. Aruta

Phys. Rev. Materials 5, 084409 (2021) - Published 23 August, 2021

Role of higher-order effects in spin-misalignment small-angle neutron scattering of high-pressure torsion nickel

Y. Oba, M. Bersweiler, I. Titov, N. Adachi, Y. Todaka, E. P. Gilbert, N.-J. Steinke, K. L. Metlov, and A. Michels

Phys. Rev. Materials 5, 084410 (2021) - Published 24 August, 2021

In-plane magnetic structure and exchange interactions in the high-temperature antiferromagnet ${Cr}_{2} Al$

Chengxi Zhao, Kisung Kang, Joerg C. Neuefeind, André Schleife, and Daniel P. Shoemaker

Phys. Rev. Materials 5, 084411 (2021) - Published 26 August, 2021

$x − {[Pd {(dmit)}_{2}]}_{2}$ as a quasi-one-dimensional scalene Heisenberg model

E. P. Kenny, A. C. Jacko, and B. J. Powell

Phys. Rev. Materials 5, 084412 (2021) - Published 30 August, 2021

Semiconducting materials

Atomistic structure and three-dimensional spatial distribution of oxide clusters along voids in nitride metal/semiconductor superlattices

Rajendra Kumar, Limei Yang, Ingrid McCarroll, S. M. Shivaprasad, Julie M. Cairney, Magnus Garbrecht, and Bivas Saha

Phys. Rev. Materials 5, 084601 (2021) - Published 13 August, 2021

Rydberg excitons in synthetic cuprous oxide ${Cu}_{2} O$

Stephen A. Lynch, Chris Hodges, Soumen Mandal, Wolfgang Langbein, Ravi P. Singh, Liam A. P. Gallagher, Jon D. Pritchett, Danielle Pizzey, Joshua P. Rogers, Charles S. Adams, and Matthew P. A. Jones

Phys. Rev. Materials 5, 084602 (2021) - Published 20 August, 2021

EDITORS' SUGGESTION

Photoluminescence spectra of point defects in semiconductors: Validation of first-principles calculations

Yu Jin, Marco Govoni, Gary Wolfowicz, Sean E. Sullivan, F. Joseph Heremans, David D. Awschalom, and Giulia Galli

Phys. Rev. Materials 5, 084603 (2021) - Published 24 August, 2021

Effect of a subnanometer thin insulator layer at the Ag/Si(111) interface through the observation of quantum well states

R. Flammini, S. Colonna, P. M. Sheverdyaeva, M. Papagno, A. K. Kundu, and P. Moras

Phys. Rev. Materials 5, 084604 (2021) - Published 30 August, 2021

Other electronic materials

First-principles study of the electronic, magnetic, and crystal structure of perovskite molybdates

Jeremy Lee-Hand, Alexander Hampel, and Cyrus E. Dreyer

Phys. Rev. Materials 5, 085001 (2021) - Published 5 August, 2021

Intrinsic anharmonicity and thermal properties of ultralow thermal conductivity ${Ba}_{6} {Sn}_{6} {Se}_{13}$

Wilarachchige D. C. B. Gunatilleke, Rinkle Juneja, Oluwagbemiga P. Ojo, Andrew F. May, Hsin Wang, Lucas Lindsay, and George S. Nolas

Phys. Rev. Materials 5, 085002 (2021) - Published 5 August, 2021

Physical properties of face-centered cubic structured high-entropy alloys: Effects of NiCo, NiFe, and NiCoFe alloying with Mn, Cr, and Pd

Pallab Bag, Yi-Cheng Su, Yung-Kang Kuo, Yi-Cheng Lai, and Shyi-Kaan Wu

Phys. Rev. Materials 5, 085003 (2021) - Published 6 August, 2021

NbReN: A disordered superconductor in thin film form for potential application as superconducting nanowire single photon detector

C. Cirillo, V. Granata, A. Spuri, A. Di Bernardo, and C. Attanasio

Phys. Rev. Materials 5, 085004 (2021) - Published 9 August, 2021

Diffused metal-insulator transition in ${NdNiO}_{3}$ film grown on ${BaTiO}_{3}$ : Likely evidence of electronic Griffiths phase

Parushottam Majhi, Sudipta Chatterjee, Ravindra Singh Bisht, V. Raghavendra Reddy, Barnali Ghosh, and A. K. Raychaudhuri

Phys. Rev. Materials 5, 085005 (2021) - Published 13 August, 2021

Growth and characterization of off-stoichiometric $La {VO}_{3}$ thin films

Biwen Zhang, Yan Xin, Evguenia Karapetrova, Jade Holleman, Stephen A. McGill, and Christianne Beekman

Phys. Rev. Materials 5, 085006 (2021) - Published 17 August, 2021

Direct observation of local chemical ordering in a few nanometer range in CoCrNi medium-entropy alloy by atom probe tomography and its impact on mechanical properties

Koji Inoue, Shuhei Yoshida, and Nobuhiro Tsuji

Phys. Rev. Materials 5, 085007 (2021) - Published 26 August, 2021

Metamaterials, optical, photonic, and plasmonic materials

Active terahertz spin state and optical chirality in liquid crystal chiral metasurface

Yunyun Ji, Fei Fan, Ziyang Zhang, Zhiyu Tan, Xin Zhang, Yiwu Yuan, Jierong Cheng, and Shengjiang Chang

Phys. Rev. Materials 5, 085201 (2021) - Published 3 August, 2021

Materials for energy harvesting, storage, and generation

First principles study on formation and migration energies of sodium and lithium in graphite

Izumi Takahara and Teruyasu Mizoguchi

Phys. Rev. Materials 5, 085401 (2021) - Published 2 August, 2021

Computational study of ${Li}_{3} {BO}_{3}$ and ${Li}_{3} {BN}_{2}$ I: Electrolyte properties of pure and doped crystals

Yan Li, Zachary D. Hood, and N. A. W. Holzwarth

Phys. Rev. Materials 5, 085402 (2021) - Published 17 August, 2021

Computational study of ${Li}_{3} {BO}_{3}$ and ${Li}_{3} {BN}_{2}$ II: Stability analysis of pure phases and of model interfaces with Li anodes

Yan Li, Zachary D. Hood, and N. A. W. Holzwarth

Phys. Rev. Materials 5, 085403 (2021) - Published 17 August, 2021

Thermal fluctuations and carrier localization induced by dynamic disorder in ${MAPbI}_{3}$ described by first-principles based tight-binding model

David J. Abramovitch, Wissam A. Saidi, and Liang Z. Tan

Phys. Rev. Materials 5, 085404 (2021) - Published 19 August, 2021

Unusual defect properties in multivalent perovskite ${Cs}_{2} {Au}_{2} I_{6}$ : A first-principles study

Pan Zhang, Ji-Hui Yang, and Xin-Gao Gong

Phys. Rev. Materials 5, 085405 (2021) - Published 23 August, 2021

Low thermal conductivity and semimetallic behavior in some TiNiSi structure-type compounds

Kumar Saurabh, Ankit Kumar, Prasenjit Ghosh, and Surjeet Singh

Phys. Rev. Materials 5, 085406 (2021) - Published 23 August, 2021

Soft, molecular, and amorphous materials

Understanding the low resistivity of the amorphous phase of ${Cr}_{2} {Ge}_{2} {Te}_{6}$ phase-change material: Experimental evidence for the key role of Cr clusters

Shogo Hatayama, Keisuke Kobayashi, Yuta Saito, Paul Fons, Yi Shuang, Shunsuke Mori, Alexander V. Kolobov, and Yuji Sutou

Phys. Rev. Materials 5, 085601 (2021) - Published 11 August, 2021

Microstructure and the boson peak in thermally treated ${In}_{x} O$ films

Itai Zbeda, Ilana Bar, and Z. Ovadyahu

Phys. Rev. Materials 5, 085602 (2021) - Published 26 August, 2021

Nanomaterials

Carbon nanotubes as fillers for composites with enhanced thermal conductivity

Andreas Klemenz, Leonhard Mayrhofer, Blanka Lenczowski, and Michael Moseler

Phys. Rev. Materials 5, 086001 (2021) - Published 16 August, 2021

Effect of interfacial structures on phonon transport across atomically precise Si/Al heterojunctions

Zexi Lu, Nathaniel P. Smith, Micah P. Prange, Raymond A. Bunker, John L. Orrell, and Anne M. Chaka

Phys. Rev. Materials 5, 086002 (2021) - Published 26 August, 2021