Volume 3, Issue 7

July 2019

Browse Issues:

HIGHLIGHTED ARTICLES

EDITORS' SUGGESTION

Reconfigurable lateral anionic heterostructures in oxide thin films via lithographically defined topochemistry

Benjamin M. Lefler, Tomáš Duchoň, Goran Karapetrov, Jiayi Wang, Claus M. Schneider, and Steven J. May

Phys. Rev. Materials 3, 073802 (2019) - Published 8 July, 2019

Laterally patterned materials can exhibit properties suited for applications ranging from photonics to magnetics to electronics. In this paper, a process is introduced to realize lateral heterostructures in oxide thin films using a combination of lithography and topochemical reactions to spatially and reversibly control the anionic composition, and subsequently physical properties, of ferrate films. This synthesis strategy is anticipated to be operable on the wide range of oxide structures and chemistries susceptible to topochemical conversions, providing new opportunities to create and manipulate lateral patterns and superstructures.

EDITORS' SUGGESTION

Quantum effects in muon spin spectroscopy within the stochastic self-consistent harmonic approximation

Ifeanyi John Onuorah, Pietro Bonfà, Roberto De Renzi, Lorenzo Monacelli, Francesco Mauri, Matteo Calandra, and Ion Errea

Phys. Rev. Materials 3, 073804 (2019) - Published 19 July, 2019

In this paper, the authors developed a fully quantum anharmonic approach to describe the potential felt by the muon in its embedding site in muon spin rotation and relaxation experiments. By using the stochastic self-consistent harmonic approximation, the delocalized muon wave function, as well as the zero-point energies including anharmonic contributions, were successfully evaluated for Fe, Ni, Co, MnSi and MnGe. Quantum anharmonicity was found to be relevant both in the evaluation of the contact hyperfine field and in the determination of muon sites’ stability. Further crucial effects of quantum-anharmonicity are a strong renormalization of the muon vibrational frequencies and the stabilization of the muon at the octahedral site in Fe-bcc.

RAPID COMMUNICATIONS

Development of new methods for materials

RAPID COMMUNICATION

Quantum embedding theory in the screened Coulomb interaction: Combining configuration interaction with $G W / BSE$

Marc Dvorak, Dorothea Golze, and Patrick Rinke

Phys. Rev. Materials 3, 070801(R) (2019) - Published 31 July, 2019

Two-dimensional materials

RAPID COMMUNICATION

Dimensionality reduction and band quantization induced by potassium intercalation in $1 T − {HfTe}_{2}$

Y. Nakata, K. Sugawara, A. Chainani, K. Yamauchi, K. Nakayama, S. Souma, P.-Y. Chuang, C.-M. Cheng, T. Oguchi, K. Ueno, T. Takahashi, and T. Sato

Phys. Rev. Materials 3, 071001(R) (2019) - Published 10 July, 2019

Topological and Dirac materials

RAPID COMMUNICATION

Prediction of threefold fermions in a nearly ideal Dirac semimetal BaAgAs

Sougata Mardanya, Bahadur Singh, Shin-Ming Huang, Tay-Rong Chang, Chenliang Su, Hsin Lin, Amit Agarwal, and Arun Bansil

Phys. Rev. Materials 3, 071201(R) (2019) - Published 9 July, 2019

RAPID COMMUNICATION

${CeAu}_{2} Bi$ : A new nonsymmorphic antiferromagnetic compound

M. M. Piva, W. Zhu, F. Ronning, J. D. Thompson, P. G. Pagliuso, and P. F. S. Rosa

Phys. Rev. Materials 3, 071202(R) (2019) - Published 23 July, 2019

ARTICLES

Crystal growth, crystallization, and kinetics

Analysis of incubation time preceding the Ga-assisted nucleation and growth of GaAs nanowires on Si(111)

Faebian Bastiman, Hanno Küpers, Claudio Somaschini, Vladimir G. Dubrovskii, and Lutz Geelhaar

Phys. Rev. Materials 3, 073401 (2019) - Published 9 July, 2019

Dendrite growth in undercooled Al-rich Al-Ni melts measured on Earth and in Space

D. M. Herlach, S. Burggraf, M. Reinartz, P. K. Galenko, M. Rettenmayr, Ch.-A. Gandin, H. Henein, A. Mullis, A. Ilbagi, and J. Valloton

Phys. Rev. Materials 3, 073402 (2019) - Published 16 July, 2019

Epitaxial $SrTi O_{3}$ film on silicon with narrow rocking curve despite huge defect density

Z. Wang, B. H. Goodge, D. J. Baek, M. J. Zachman, X. Huang, X. Bai, C. M. Brooks, H. Paik, A. B. Mei, J. D. Brock, J-P. Maria, L. F. Kourkoutis, and D. G. Schlom

Phys. Rev. Materials 3, 073403 (2019) - Published 29 July, 2019

Nature of polyamorphic transformations in $H_{2} O$ under isothermal compression and decompression

Guoyin Shen, Jesse S. Smith, and Curtis Kenney-Benson

Phys. Rev. Materials 3, 073404 (2019) - Published 31 July, 2019

Structural and mechanical properties

First-principles study of mechanical and electronic properties of bent monolayer transition metal dichalcogenides

Niraj K. Nepal, Liping Yu, Qimin Yan, and Adrienn Ruzsinszky

Phys. Rev. Materials 3, 073601 (2019) - Published 15 July, 2019

Deformation profile and interface-mediated defect interaction in Cu/CuZr nanolaminates: An effective-temperature description

Michael Y. Tong, Charles K. C. Lieou, and Irene J. Beyerlein

Phys. Rev. Materials 3, 073602 (2019) - Published 16 July, 2019

In situ observation of material flow in composite media under shock compression

David B. Bober, Jonathan Lind, and Mukul Kumar

Phys. Rev. Materials 3, 073603 (2019) - Published 22 July, 2019

Interface engineering of graphene nanosheet reinforced ${ZrB}_{2}$ composites by tuning surface contacts

Yanhui Zhang and Stefano Sanvito

Phys. Rev. Materials 3, 073604 (2019) - Published 25 July, 2019

Structurally driven asymmetric miscibility in the phase diagram of W-Ti

Mattias Ångqvist, J. Magnus Rahm, Leili Gharaee, and Paul Erhart

Phys. Rev. Materials 3, 073605 (2019) - Published 29 July, 2019

Development of new methods for materials

AFLOW-QHA3P: Robust and automated method to compute thermodynamic properties of solids

Pinku Nath, Demet Usanmaz, David Hicks, Corey Oses, Marco Fornari, Marco Buongiorno Nardelli, Cormac Toher, and Stefano Curtarolo

Phys. Rev. Materials 3, 073801 (2019) - Published 8 July, 2019

EDITORS' SUGGESTION

Reconfigurable lateral anionic heterostructures in oxide thin films via lithographically defined topochemistry

Benjamin M. Lefler, Tomáš Duchoň, Goran Karapetrov, Jiayi Wang, Claus M. Schneider, and Steven J. May

Phys. Rev. Materials 3, 073802 (2019) - Published 8 July, 2019

Dielectric-dependent hybrid functionals for heterogeneous materials

Huihuo Zheng, Marco Govoni, and Giulia Galli

Phys. Rev. Materials 3, 073803 (2019) - Published 9 July, 2019

EDITORS' SUGGESTION

Quantum effects in muon spin spectroscopy within the stochastic self-consistent harmonic approximation

Ifeanyi John Onuorah, Pietro Bonfà, Roberto De Renzi, Lorenzo Monacelli, Francesco Mauri, Matteo Calandra, and Ion Errea

Phys. Rev. Materials 3, 073804 (2019) - Published 19 July, 2019

Diffusion and interaction of prismatic dislocation loops simulated by stochastic discrete dislocation dynamics

Yang Li, Max Boleininger, Christian Robertson, Laurent Dupuy, and Sergei L. Dudarev

Phys. Rev. Materials 3, 073805 (2019) - Published 23 July, 2019

Two-dimensional materials

Electronic and optical excitations of two-dimensional ${ZrS}_{2}$ and ${HfS}_{2}$ and their heterostructure

Ka Wai Lau, Caterina Cocchi, and Claudia Draxl

Phys. Rev. Materials 3, 074001 (2019) - Published 1 July, 2019

Origin of dynamical instabilities in some simulated two-dimensional materials: GaSe as a case study

Silvana Radescu, Denis Machon, and Patrice Mélinon

Phys. Rev. Materials 3, 074002 (2019) - Published 8 July, 2019

Second-harmonic generation in single-layer monochalcogenides: A response from first-principles real-time simulations

Claudio Attaccalite, Maurizia Palummo, Elena Cannuccia, and Myrta Grüning

Phys. Rev. Materials 3, 074003 (2019) - Published 16 July, 2019

Disorder-induced broadening of excitonic resonances in transition metal dichalcogenides

Magdulin Dwedari, Samuel Brem, Maja Feierabend, and Ermin Malic

Phys. Rev. Materials 3, 074004 (2019) - Published 17 July, 2019

Topologically protected states and half-metal behaviors: Defect-strain synergy effects in two-dimensional antimonene

Ziyu Hu, Junfeng Gao, Shengli Zhang, Jijun Zhao, Wenhan Zhou, and Haibo Zeng

Phys. Rev. Materials 3, 074005 (2019) - Published 22 July, 2019

Tunable 2D electron gas at the ${LaAlO}_{3} / {SrTiO}_{3} (001)$ interface

I. V. Maznichenko, S. Ostanin, A. Ernst, and I. Mertig

Phys. Rev. Materials 3, 074006 (2019) - Published 22 July, 2019

Coexisting 1T/2H polymorphs, reentrant resistivity behavior, and charge distribution in $Mo S_{2} - hBN$ 2D/2D composite thin films

Swati Parmar, Abhijit Biswas, Sachin Kumar Singh, Bishakha Ray, Saurabh Parmar, Suresh Gosavi, Vasant Sathe, Ram Janay Choudhary, Suwarna Datar, and Satishchandra Ogale

Phys. Rev. Materials 3, 074007 (2019) - Published 25 July, 2019

Mechanistic insights in phosphorene degradation

Rohit Babar and Mukul Kabir

Phys. Rev. Materials 3, 074008 (2019) - Published 29 July, 2019

Vibrational and dielectric properties of monolayer transition metal dichalcogenides

Nicholas A. Pike, Antoine Dewandre, Benoit Van Troeye, Xavier Gonze, and Matthieu J. Verstraete

Phys. Rev. Materials 3, 074009 (2019) - Published 29 July, 2019

Topological and Dirac materials

Time-reversal symmetry breaking in topological superconductor ${Sr}_{0.1} {Bi}_{2} {Se}_{3}$

P. Neha, P. K. Biswas, Tanmoy Das, and S. Patnaik

Phys. Rev. Materials 3, 074201 (2019) - Published 16 July, 2019

Dual topology in jacutingaite ${Pt}_{2} {HgSe}_{3}$

Jorge I. Facio, Sanjib Kumar Das, Yang Zhang, Klaus Koepernik, Jeroen van den Brink, and Ion Cosma Fulga

Phys. Rev. Materials 3, 074202 (2019) - Published 24 July, 2019

Magnetic, ferroelectric, and multiferroic materials

Local study of the insulating quantum kagome antiferromagnets ${YCu}_{3} {(OH)}_{6} O_{x} {Cl}_{3 - x} (x = 0, 1 / 3)$

Quentin Barthélemy, Pascal Puphal, Katharina M. Zoch, Cornelius Krellner, Hubertus Luetkens, Christopher Baines, Denis Sheptyakov, Edwin Kermarrec, Philippe Mendels, and Fabrice Bert

Phys. Rev. Materials 3, 074401 (2019) - Published 2 July, 2019

Spin generation in completely MBE-grown ${Co}_{2} FeSi / MgO / GaAs$ lateral spin valves

G. Hoffmann, J. Herfort, and M. Ramsteiner

Phys. Rev. Materials 3, 074402 (2019) - Published 8 July, 2019

Magnetic and structural characterization of CoFeZr thin films grown by combinatorial sputtering

Andreas Frisk, Martina Ahlberg, Giuseppe Muscas, Sebastian George, Robert Johansson, Wantana Klysubun, Petra E. Jönsson, and Gabriella Andersson

Phys. Rev. Materials 3, 074403 (2019) - Published 8 July, 2019

High-pressure phase of $CrS b_{2}$ : A new quasi-one-dimensional itinerant magnet with competing interactions

Y. Y. Jiao, Z. Y. Liu, M. A. McGuire, S. Calder, J.-Q. Yan, B. C. Sales, J. P. Sun, Q. Cui, N. N. Wang, Y. Sui, Y. Uwatoko, B. S. Wang, X. L. Dong, and J.-G. Cheng

Phys. Rev. Materials 3, 074404 (2019) - Published 11 July, 2019

Magnetic order in single crystals of ${Na}_{3} {Co}_{2} {SbO}_{6}$ with a honeycomb arrangement of ${3 d}^{7} {Co}^{2 +}$ ions

J.-Q. Yan, S. Okamoto, Y. Wu, Q. Zheng, H. D. Zhou, H. B. Cao, and M. A. McGuire

Phys. Rev. Materials 3, 074405 (2019) - Published 15 July, 2019

Direct imaging revealing halved ferromagnetism in tensile-strained $LaCo O_{3}$ thin films

Qiyuan Feng, Dechao Meng, Haibiao Zhou, Genhao Liang, Zhangzhang Cui, Haoliang Huang, Jianlin Wang, Jinghua Guo, Chao Ma, Xiaofang Zhai, Qingyou Lu, and Yalin Lu

Phys. Rev. Materials 3, 074406 (2019) - Published 16 July, 2019

Programmable bias field observed in graded ferromagnetic semiconductor films with broken symmetry

Sining Dong, Yong-Lei Wang, Seul-Ki Bac, Xinyu Liu, Vitalii Vlasko-Vlasov, Wai-Kwong Kwok, Sergei Rouvimov, Sanghoon Lee, Margaret Dobrowolska, and Jacek K. Furdyna

Phys. Rev. Materials 3, 074407 (2019) - Published 19 July, 2019

Anisotropic temperature-field phase diagram of single crystalline $β - {Li}_{2} {IrO}_{3}$ : Magnetization, specific heat, and ${}^{7}{Li}$ NMR study

M. Majumder, F. Freund, T. Dey, M. Prinz-Zwick, N. Büttgen, Y. Skourski, A. Jesche, A. A. Tsirlin, and P. Gegenwart

Phys. Rev. Materials 3, 074408 (2019) - Published 26 July, 2019

Epitaxial growth, structural characterization, and exchange bias of noncollinear antiferromagnetic $M n_{3} Ir$ thin films

James M. Taylor, Edouard Lesne, Anastasios Markou, Fasil Kidane Dejene, Benedikt Ernst, Adel Kalache, Kumari Gaurav Rana, Neeraj Kumar, Peter Werner, Claudia Felser, and Stuart S. P. Parkin

Phys. Rev. Materials 3, 074409 (2019) - Published 30 July, 2019

Dynamics and field-induced order in the layered spin $S = 1 / 2$ dimer system ${(C_{5} H_{6} N_{2} F)}_{2} {CuCl}_{4}$

D. Blosser, M. Horvatić, R. Bewley, S. Gvasaliya, and A. Zheludev

Phys. Rev. Materials 3, 074410 (2019) - Published 31 July, 2019

Semiconducting materials

Gap states induce soft Fermi level pinning upon charge transfer at ZnO/molecular acceptor interfaces

Raphael Schlesinger, Fabio Bussolotti, Jinpeng Yang, Sergey Sadofev, Antje Vollmer, Sylke Blumstengel, Satoshi Kera, Nobuo Ueno, and Norbert Koch

Phys. Rev. Materials 3, 074601 (2019) - Published 3 July, 2019

Evidence of a second-order Peierls-driven metal-insulator transition in crystalline ${NbO}_{2}$

Matthew J. Wahila, Galo Paez, Christopher N. Singh, Anna Regoutz, Shawn Sallis, Mateusz J. Zuba, Jatinkumar Rana, M. Brooks Tellekamp, Jos E. Boschker, Toni Markurt, Jack E. N. Swallow, Leanne A. H. Jones, Tim D. Veal, Wanli Yang, Tien-Lin Lee, Fanny Rodolakis, Jerzy T. Sadowski, David Prendergast, Wei-Cheng Lee, W. Alan Doolittle, and Louis F. J. Piper

Phys. Rev. Materials 3, 074602 (2019) - Published 16 July, 2019

Machine-learning-based interatomic potential for phonon transport in perfect crystalline Si and crystalline Si with vacancies

Hasan Babaei, Ruiqiang Guo, Amirreza Hashemi, and Sangyeop Lee

Phys. Rev. Materials 3, 074603 (2019) - Published 26 July, 2019

Role of point defects in the electrical and optical properties of ${In}_{2} O_{3}$

Intuon Chatratin, Fernando P. Sabino, Pakpoom Reunchan, Sukit Limpijumnong, Joel B. Varley, Chris G. Van de Walle, and Anderson Janotti

Phys. Rev. Materials 3, 074604 (2019) - Published 29 July, 2019

Effects of oxygen stoichiometry on the phase stability of sputter-deposited $C d_{x} Z n_{1 - x} O$ alloys

Chun Yuen Ho, Chao Ping Liu, Yi-Chun Chen, Zhi-Quan Huang, Feng-Chuan Chuang, and Kin Man Yu

Phys. Rev. Materials 3, 074605 (2019) - Published 31 July, 2019

Other electronic materials

Wide-voltage-window reversible control of electronic transport in electrolyte-gated epitaxial ${BaSnO}_{3}$

Helin Wang, Jeff Walter, Koustav Ganguly, Biqiong Yu, Guichuan Yu, Zhan Zhang, Hua Zhou, Han Fu, Martin Greven, and Chris Leighton

Phys. Rev. Materials 3, 075001 (2019) - Published 2 July, 2019

Tuning phase stability and short-range order through Al doping in ${(CoCrFeMn)}_{100 - x} A l_{x}$ high-entropy alloys

Prashant Singh, Amalraj Marshal, A. V. Smirnov, Aayush Sharma, Ganesh Balasubramanian, K. G. Pradeep, and Duane D. Johnson

Phys. Rev. Materials 3, 075002 (2019) - Published 8 July, 2019

Impact of strain-field interference on the coexistence of electron and hole gases in ${SrTiO}_{3} / {LaAlO}_{3} / {SrTiO}_{3}$

C.-P. Su, A. Kr. Singh, T.-C. Wu, M.-C. Chen, Y.-C. Lai, W.-L. Lee, G. Y. Guo, and M.-W. Chu

Phys. Rev. Materials 3, 075003 (2019) - Published 18 July, 2019

Defect chemistry of Eu dopants in NaI scintillators studied by atomically resolved force microscopy

Manuel Ulreich, Lynn A. Boatner, Igor Sokolović, Michele Reticcioli, Berthold Stoeger, Flora Poelzleitner, Cesare Franchini, Michael Schmid, Ulrike Diebold, and Martin Setvin

Phys. Rev. Materials 3, 075004 (2019) - Published 24 July, 2019

Defect energetics of cubic hafnia from quantum Monte Carlo simulations

Raghuveer Chimata, Hyeondeok Shin, Anouar Benali, and Olle Heinonen

Phys. Rev. Materials 3, 075005 (2019) - Published 25 July, 2019

Metamaterials, optical, photonic, and plasmonic materials

Transport of hot carriers in plasmonic nanostructures

Adam S. Jermyn, Giulia Tagliabue, Harry A. Atwater, William A. Goddard, III, Prineha Narang, and Ravishankar Sundararaman

Phys. Rev. Materials 3, 075201 (2019) - Published 8 July, 2019

Where do hot electrons and holes generated by plasmon decay in metallic nanostructures go? The precise evolution of carrier distributions in both space and energy critically determines their utility for hot carrier devices, but this has so far remained a challenge to predict theoretically. This work introduces a computational framework, NESSE (nonequilibrium scattering in space and energy) to predict spatially resolved energy distributions from first principles. NESSE quantitatively establishes the complex interplay between nanoscale geometry, electromagnetic field distributions, and material electronic structure in determining useful plasmonic hot carrier distributions.

Materials for energy harvesting, storage, and generation

Energy level alignment of $Cu (In, Ga) {(S, Se)}_{2}$ absorber compounds with ${In}_{2} S_{3}$ , ${NaIn}_{5} S_{8}$ , and ${CuIn}_{5} S_{8}$ Cd-free buffer materials

Elaheh Ghorbani, Paul Erhart, and Karsten Albe

Phys. Rev. Materials 3, 075401 (2019) - Published 15 July, 2019

Nanomaterials

Topology evolution during coarsening of nanoscale metal network structures

Yong Li, Bao-Nam Dinh Ngô, Jürgen Markmann, and Jörg Weissmüller

Phys. Rev. Materials 3, 076001 (2019) - Published 31 July, 2019

Volume 3, Issue 7

HIGHLIGHTED ARTICLES

RAPID COMMUNICATIONS

Development of new methods for materials

Two-dimensional materials

Topological and Dirac 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

Other electronic materials

Metamaterials, optical, photonic, and plasmonic materials

Materials for energy harvesting, storage, and generation

Soft, molecular, and amorphous materials

Nanomaterials