Volume 5, Issue 2

February 2021

Browse Issues:

HIGHLIGHTED ARTICLES

EDITORS' SUGGESTION

Large enhancement of thermopower at low magnetic field in compensated semimetals

Xiaozhou Feng and Brian Skinner

Phys. Rev. Materials 5, 024202 (2021) - Published 3 February, 2021

Dirac and Weyl semimetals are promising candidates for high-efficiency thermoelectrics due to their gapless spectrum and high mobility. Recent experiments have shown that the thermopower of Dirac and Weyl materials can be enormously enhanced by a magnetic field, especially when the material exhibits nearly-complete compensation of electron and hole carriers. Here the authors study theoretically the thermopower of compensated conductors, and they show that a strong increase of thermopower with magnetic field arises generically in compensated systems even at relatively low field values. The full field dependence exhibits a number of different regimes, which are mapped out in detail.

EDITORS' SUGGESTION

Cubic metamaterial crystal supporting broadband isotropic chiral phonons

Yi Chen, Tobias Frenzel, Quan Zhang, Muamer Kadic, and Martin Wegener

Phys. Rev. Materials 5, 025201 (2021) - Published 3 February, 2021

Chiral metamaterials can support chiral phonons leading to acoustical activity, the acoustical counterpart of optical activity. However, the properties of early metamaterial designs have been very highly anisotropic, and chiral acoustical phonons occurred only for selected high-symmetry directions. The authors propose a novel chiral metamaterial based on “twisting” a truncated octahedron in a simple-cubic unit cell. Not supported by crystal symmetry alone but rather by a tuned degeneracy, chiral phonons and large broadband acoustical activity are obtained for all phonon propagation directions in 3D. This result is notable because even isotropic achiral acoustical phonons are rare for crystalline materials.

EDITORS' SUGGESTION

Multistability of isolated and hydrogenated Ga–O divacancies in $β - {Ga}_{2} O_{3}$

Y. K. Frodason, C. Zimmermann, E. F. Verhoeven, P. M. Weiser, L. Vines, and J. B. Varley

Phys. Rev. Materials 5, 025402 (2021) - Published 3 February, 2021

The combination of an ultrawide band gap and controllable $n$ -type conductivity makes monoclinic gallium sesquioxide a promising material for high-power electronics. However, this technological development will require accurate knowledge about the identity and properties of prominent deep-level defects in the material. This work explores close-associate Ga-O divacancies. Owing to the low symmetry of the crystal structure, divacancies can potentially occur in a plethora of crystallographically inequivalent configurations. Hybrid functional calculations were performed to shed light on the relative stability of different divacancy configurations, the energy barriers for transformation between them, and trends in their electrical properties.

LETTERS

Superconducting materials

LETTER

Reemergence of superconductivity in pressurized quasi-one-dimensional superconductor $K_{2} {Mo}_{3} {As}_{3}$

Cheng Huang, Jing Guo, Kang Zhao, Fan Cui, Shengshan Qin, Qingge Mu, Yazhou Zhou, Shu Cai, Chongli Yang, Sijin Long, Ke Yang, Aiguo Li, Qi Wu, Zhian Ren, Jiangping Hu, and Liling Sun

Phys. Rev. Materials 5, L021801 (2021) - Published 1 February, 2021

ARTICLES

Crystal growth, crystallization, and kinetics

Nucleation site potency distributions in thermoelastic martensitic transformation in ${Ni}_{43} {Co}_{7} {Mn}_{39} {Sn}_{11}$ particles

Yijia Zhang, Carlos Lago, Ibrahim Karaman, and Patrick J. Shamberger

Phys. Rev. Materials 5, 023401 (2021) - Published 22 February, 2021

Structural and mechanical properties

Thermodynamic stability and electronic structure of pristine wurtzite $ZnO {0001}$ inversion domain boundaries

Jochen Rohrer and Karsten Albe

Phys. Rev. Materials 5, 023601 (2021) - Published 4 February, 2021

Quantitative prediction of the fracture toughness of amorphous carbon from atomic-scale simulations

S. Mostafa Khosrownejad, James R. Kermode, and Lars Pastewka

Phys. Rev. Materials 5, 023602 (2021) - Published 12 February, 2021

Ab initio atomistic description of temperature-induced phase changes: The cases of zirconia and Ti-Y-co-doped zirconia

Fabio Negreiros Ribeiro, Dolores Ribeiro Ricci Lazar, Valter Ussui, Nelson Batista de Lima, Juliana Marchi, and Gustavo Martini Dalpian

Phys. Rev. Materials 5, 023603 (2021) - Published 17 February, 2021

Structural twinning-induced insulating phase in CrN (111) films

Qiao Jin, Zhiwen Wang, Qinghua Zhang, Jiali Zhao, Hu Cheng, Shan Lin, Shengru Chen, Shuang Chen, Haizhong Guo, Meng He, Chen Ge, Can Wang, Jia-Ou Wang, Lin Gu, Shanmin Wang, Hongxin Yang, Kui-juan Jin, and Er-Jia Guo

Phys. Rev. Materials 5, 023604 (2021) - Published 22 February, 2021

Onset of sliding across scales: How the contact topography impacts frictional strength

Fabian Barras, Ramin Aghababaei, and Jean-François Molinari

Phys. Rev. Materials 5, 023605 (2021) - Published 26 February, 2021

Development of new methods for materials

Tight-binding bond parameters for dimers across the periodic table from density-functional theory

Jan Jenke, Alvin N. Ladines, Thomas Hammerschmidt, David G. Pettifor, and Ralf Drautz

Phys. Rev. Materials 5, 023801 (2021) - Published 10 February, 2021

Two-dimensional materials

Directed long-range transport of a nearly pure component atom clusters by the electromigration of a binary surface alloy

Mikhail Khenner

Phys. Rev. Materials 5, 024001 (2021) - Published 10 February, 2021

Optimized structure and electronic band gap of monolayer GeSe from quantum Monte Carlo methods

Hyeondeok Shin, Jaron T. Krogel, Kevin Gasperich, Paul R. C. Kent, Anouar Benali, and Olle Heinonen

Phys. Rev. Materials 5, 024002 (2021) - Published 10 February, 2021

Bridging hexatic and tetratic phases in binary mixtures through near critical point fluctuations

B. P. Prajwal and Fernando A. Escobedo

Phys. Rev. Materials 5, 024003 (2021) - Published 12 February, 2021

Remote free-carrier screening to boost the mobility of Fröhlich-limited two-dimensional semiconductors

Thibault Sohier, Marco Gibertini, and Matthieu J. Verstraete

Phys. Rev. Materials 5, 024004 (2021) - Published 12 February, 2021

Phase diagram and superlattice structures of monolayer phosphorus carbide ( $P_{x} C_{1 - x}$ )

Xiaoyang Ma, Jun Zhou, Tong Yang, Dechun Li, and Yuan Ping Feng

Phys. Rev. Materials 5, 024005 (2021) - Published 17 February, 2021

Liquid metal intercalation of epitaxial graphene: Large-area gallenene layer fabrication through gallium self-propagation at ambient conditions

S. Wundrack, D. Momeni, W. Dempwolf, N. Schmidt, K. Pierz, L. Michaliszyn, H. Spende, A. Schmidt, H. W. Schumacher, R. Stosch, and A. Bakin

Phys. Rev. Materials 5, 024006 (2021) - Published 19 February, 2021

Li interaction-induced phase transition from black to blue phosphorene

Md Rajib Khan Musa, Congyan Zhang, Manthila Rajapakse, Jacek B. Jasinski, Gamini Sumanasekera, and Ming Yu

Phys. Rev. Materials 5, 024007 (2021) - Published 22 February, 2021

Structural and dynamical fingerprints of the anomalous dielectric properties of water under confinement

Iman Ahmadabadi, Ali Esfandiar, Ali Hassanali, and Mohammad Reza Ejtehadi

Phys. Rev. Materials 5, 024008 (2021) - Published 26 February, 2021

Topological and Dirac materials

Plasmons in anisotropic Dirac systems

Roland Hayn, Te Wei, Vyacheslav M. Silkin, and Jeroen van den Brink

Phys. Rev. Materials 5, 024201 (2021) - Published 1 February, 2021

EDITORS' SUGGESTION

Large enhancement of thermopower at low magnetic field in compensated semimetals

Xiaozhou Feng and Brian Skinner

Phys. Rev. Materials 5, 024202 (2021) - Published 3 February, 2021

Modification of the van der Waals interaction at the ${Bi}_{2} {Te}_{3}$ and Ge(111) interface

Kenji Nawa, Demie Kepaptsoglou, Arsham Ghasemi, Philip Hasnip, Guillermo Bárcena-González, Giuseppe Nicotra, Pedro L. Galindo, Quentin M. Ramasse, Kohji Nakamura, Susannah C. Speller, Barat Achinuq, Thorsten Hesjedal, and Vlado K. Lazarov

Phys. Rev. Materials 5, 024203 (2021) - Published 12 February, 2021

Regularly multiple double Dirac cones in photonic bands and topological transitions of all-dielectric photonic crystals

Meng-Cheng Jin, Yong-Feng Gao, Quan-Long Ma, Wei Zhang, He Song, and Jia-Ping Sun

Phys. Rev. Materials 5, 024204 (2021) - Published 18 February, 2021

Structure, phase stability, half-metallicity, and fully spin-polarized Weyl states in compound $Na V_{2} O_{4}$ : An example for topological spintronic material

Tingli He, Xiaoming Zhang, Tie Yang, Ying Liu, Xuefang Dai, and Guodong Liu

Phys. Rev. Materials 5, 024205 (2021) - Published 19 February, 2021

Unveiling the spin-to-charge current conversion signal in the topological insulator ${Bi}_{2} {Se}_{3}$ by means of spin pumping experiments

J. B. S. Mendes, M. Gamino, R. O. Cunha, J. E. Abrão, S. M. Rezende, and A. Azevedo

Phys. Rev. Materials 5, 024206 (2021) - Published 22 February, 2021

Topological surface states of $Mn {Bi}_{2} {Te}_{4}$ at finite temperatures and at domain walls

Kevin F. Garrity, Sugata Chowdhury, and Francesca M. Tavazza

Phys. Rev. Materials 5, 024207 (2021) - Published 24 February, 2021

Large-proximity-induced anomalous Hall effect in ${Bi}_{2 - x} {Sb}_{x} {Te}_{3 - y} {Se}_{y} / {Cr}_{2} {Ge}_{2} {Te}_{6}$ heterostructure prepared by film transfer method

Kazumasa Nagata, Stephane Yu Matsushita, Xing-Chen Pan, Kim-Khuong Huynh, and Katsumi Tanigaki

Phys. Rev. Materials 5, 024208 (2021) - Published 26 February, 2021

Pressure-induced reconstructive phase transition in ${Cd}_{3} {As}_{2}$

Monika Gamża, Paolo Abrami, Lawrence V. D. Gammond, Jake Ayres, Israel Osmond, Takaki Muramatsu, Robert Armstrong, Hugh Perryman, Dominik Daisenberger, Sitikantha Das, and Sven Friedemann

Phys. Rev. Materials 5, 024209 (2021) - Published 26 February, 2021

Magnetic, ferroelectric, and multiferroic materials

Influence of dislocations and twin walls in ${BaTiO}_{3}$ on the voltage-controlled switching of perpendicular magnetization

M. Goiriena-Goikoetxea, Z. Xiao, A. El-Ghazaly, C. V. Stan, J. Chatterjee, A. Ceballos, A. Pattabi, N. Tamura, R. Lo Conte, F. Hellman, R. Candler, and J. Bokor

Phys. Rev. Materials 5, 024401 (2021) - Published 1 February, 2021

Magnetic and electron transport properties of ${Co}_{2} Si$ nanomagnets

Balamurugan Balasubramanian, Tom A. George, Priyanka Manchanda, Rabindra Pahari, Ahsan Ullah, Ralph Skomski, and David J. Sellmyer

Phys. Rev. Materials 5, 024402 (2021) - Published 5 February, 2021

Robust perpendicular magnetic anisotropy of ${Co}_{3} {Sn}_{2} S_{2}$ phase in sulfur deficient sputtered thin films

Junichi Shiogai, Junya Ikeda, Kohei Fujiwara, Takeshi Seki, Koki Takanashi, and Atsushi Tsukazaki

Phys. Rev. Materials 5, 024403 (2021) - Published 9 February, 2021

Patterning enhanced tetragonality in $Bi Fe O_{3}$ thin films with effective negative pressure by helium implantation

C. Toulouse, J. Fischer, S. Farokhipoor, L. Yedra, F. Carlà, A. Jarnac, E. Elkaim, P. Fertey, J.-N. Audinot, T. Wirtz, B. Noheda, V. Garcia, S. Fusil, I. Peral Alonso, M. Guennou, and J. Kreisel

Phys. Rev. Materials 5, 024404 (2021) - Published 9 February, 2021

Control of magnetic properties in ferrimagnetic GdFe and TbFe thin films by ${He}^{+}$ and ${Ne}^{+}$ irradiation

Michal Krupinski, Julian Hintermayr, Pawel Sobieszczyk, and Manfred Albrecht

Phys. Rev. Materials 5, 024405 (2021) - Published 10 February, 2021

Substitutional tuning of electronic phase separation in $Ca {Fe}_{3} O_{5}$

Ka H. Hong, Elena Solana-Madruga, Branislav Viliam Hakala, Midori Amano Patino, Pascal Manuel, Yuichi Shimakawa, and J. Paul Attfield

Phys. Rev. Materials 5, 024406 (2021) - Published 15 February, 2021

First-principles characterization of the magnetic properties of ${Cu}_{2} {(OH)}_{3} Br$

Dominique M. Gautreau, Amartyajyoti Saha, and Turan Birol

Phys. Rev. Materials 5, 024407 (2021) - Published 16 February, 2021

$4 f$ -block elemental-atom-embedded $gh − C_{3} N_{4}$ monolayers: Large magnetic moment, high-temperature ferromagnetism, and huge magnetic anisotropy energy

Hongkuan Yuan, Yaqing Chen, Xiaotian Wang, Mingmin Zhong, Tie Yang, Peng Wang, Meng Ju, Hong Cui, and Hong Chen

Phys. Rev. Materials 5, 024408 (2021) - Published 16 February, 2021

Stability of spin-gapless semiconducting behavior in ${Ti}_{2} Co Si$ , ${Ti}_{2} Mn Al$ , and ${Ti}_{2} V As$ Heusler compounds

Kemal Özdoğan and Iosif Galanakis

Phys. Rev. Materials 5, 024409 (2021) - Published 16 February, 2021

Surface and bulk ferroelectric phase transition in super-tetragonal ${BiFeO}_{3}$ thin films

Myriam Lachheb, Qiuxiang Zhu, Stéphane Fusil, Qiang Wu, Cécile Carrétéro, Aymeric Vecchiola, Manuel Bibes, Dominique Martinotti, Claire Mathieu, Christophe Lubin, Alexandre Pancotti, Xiaoyan Li-Bourrelier, Alexandre Gloter, Brahim Dkhil, Vincent Garcia, and Nick Barrett

Phys. Rev. Materials 5, 024410 (2021) - Published 23 February, 2021

Semiconducting materials

Electronic properties of semiconducting $Zn (Si, Ge, Sn) N_{2}$ alloys

Masako Ogura, Dan Han, Monika M. Pointner, Laura S. Junkers, Stefan S. Rudel, Wolfgang Schnick, and Hubert Ebert

Phys. Rev. Materials 5, 024601 (2021) - Published 2 February, 2021

Efficient strain-induced light emission in lonsdaleite germanium

Jens Renè Suckert, Claudia Rödl, Jürgen Furthmüller, Friedhelm Bechstedt, and Silvana Botti

Phys. Rev. Materials 5, 024602 (2021) - Published 8 February, 2021

Design of memristor materials from ordered-vacancy zincblende semiconductors

Shao-Gang Xu, Peng Zhang, and Xiuwen Zhang

Phys. Rev. Materials 5, 024603 (2021) - Published 8 February, 2021

Probing configurational disorder in ${ZnGeN}_{2}$ using cluster-based Monte Carlo

Jacob J. Cordell, Jie Pan, Adele C. Tamboli, Garritt J. Tucker, and Stephan Lany

Phys. Rev. Materials 5, 024604 (2021) - Published 16 February, 2021

Unlocking the origin of compositional fluctuations in InGaN light emitting diodes

Tara P. Mishra, Govindo J. Syaranamual, Zeyu Deng (邓泽宇), Jing Yang Chung, Li Zhang, Sarah A. Goodman, Lewys Jones, Michel Bosman, Silvija Gradečak, Stephen J. Pennycook, and Pieremanuele Canepa

Phys. Rev. Materials 5, 024605 (2021) - Published 22 February, 2021

Superconducting materials

Stability and bonding nature of clathrate H cages in a near-room-temperature superconductor ${LaH}_{10}$

Seho Yi, Chongze Wang, Hyunsoo Jeon, and Jun-Hyung Cho

Phys. Rev. Materials 5, 024801 (2021) - Published 11 February, 2021

Unexplored MBE growth mode reveals new properties of superconducting NbN

John Wright, Celesta Chang, Dacen Waters, Felix Lüpke, Randall Feenstra, Lucy Raymond, Rosalyn Koscica, Guru Khalsa, David Muller, Huili G. Xing, and Debdeep Jena

Phys. Rev. Materials 5, 024802 (2021) - Published 22 February, 2021

Post-growth annealing effects on charge and spin excitations in ${Nd}_{2 - x} {Ce}_{x} {CuO}_{4}$

Kenji Ishii, Shun Asano, Masumi Ashida, Masaki Fujita, Biqiong Yu, Martin Greven, Jun Okamoto, Di-Jing Huang, and Jun'ichiro Mizuki

Phys. Rev. Materials 5, 024803 (2021) - Published 23 February, 2021

Other electronic materials

Orbital ordering in the layered perovskite material ${CsVF}_{4}$

Ling-Fang Lin, Nitin Kaushal, Yang Zhang, Adriana Moreo, and Elbio Dagotto

Phys. Rev. Materials 5, 025001 (2021) - Published 1 February, 2021

Core energies of dislocations in bcc metals

N. Bertin, W. Cai, S. Aubry, and V. V. Bulatov

Phys. Rev. Materials 5, 025002 (2021) - Published 24 February, 2021

Metamaterials, optical, photonic, and plasmonic materials

EDITORS' SUGGESTION

Cubic metamaterial crystal supporting broadband isotropic chiral phonons

Yi Chen, Tobias Frenzel, Quan Zhang, Muamer Kadic, and Martin Wegener

Phys. Rev. Materials 5, 025201 (2021) - Published 3 February, 2021

Large cross-polarized Raman signal in ${CrI}_{3}$ : A first-principles study

Ming Lei and Sinisa Coh

Phys. Rev. Materials 5, 025202 (2021) - Published 22 February, 2021

Tunable random lasing in dye-doped mesoporous silica SBA-15

Fábio S. De Vicente, Leandro X. Moreno, Marcus V. A. Prado, Luis M. G. Abegão, Leandro A. Melo, José J. Rodrigues, Jr., and Márcio A. R. C. Alencar

Phys. Rev. Materials 5, 025203 (2021) - Published 25 February, 2021

Materials for energy harvesting, storage, and generation

Dual lattice incommensurabilities and enhanced lattice perfection by low-temperature thermal annealing in photoelectric $({CH}_{3} {NH}_{3}) Pb {Br}_{3}$

Wen-Hsien Li, Chi-Hung Lee, Tsu-Yin Ling, Ma-Hsuan Ma, Pai-Chun Wei, Jr-Hau He, Chun-Min Wu, Jen-Chih Peng, Guangyong Xu, Yang Zhao, and Jeffrey W. Lynn

Phys. Rev. Materials 5, 025401 (2021) - Published 1 February, 2021

EDITORS' SUGGESTION

Mitigation of the internal p-n junction in ${CoS}_{2}$ -contacted ${FeS}_{2}$ single crystals: Accessing bulk semiconducting transport

Bryan Voigt, Bhaskar Das, David M. Carr, Debmalya Ray, Moumita Maiti, William Moore, Michael Manno, Jeff Walter, Eray S. Aydil, and Chris Leighton

Phys. Rev. Materials 5, 025405 (2021) - Published 26 February, 2021

ERRATA

Erratum: In-plane ordering of oxygen vacancies in a high- $T_{c}$ cuprate superconductor with compressed Cu-O octahedrons: An automated cluster expansion study [Phys. Rev. Materials 4, 044801 (2020)]

Yunhao Li, Shiqiao Du, Zheng-Yu Weng, and Zheng Liu

Phys. Rev. Materials 5, 029901 (2021) - Published 16 February, 2021

Volume 5, Issue 2

HIGHLIGHTED ARTICLES

LETTERS

Superconducting materials

ARTICLES

Crystal growth, crystallization, and kinetics

Structural and mechanical properties

Development of new methods for materials

Two-dimensional materials

Topological and Dirac materials

Magnetic, ferroelectric, and multiferroic materials

Semiconducting materials

Superconducting materials

Other electronic materials

Metamaterials, optical, photonic, and plasmonic materials

Materials for energy harvesting, storage, and generation

Soft, molecular, and amorphous materials

ERRATA