Volume 7, Issue 12

December 2023

Browse Issues:

HIGHLIGHTED ARTICLES

EDITORS' SUGGESTION

Neural-network force field backed nested sampling: Study of the silicon $p − T$ phase diagram

Nico Unglert, Jesús Carrete, Livia B. Pártay, and Georg K. H. Madsen

Phys. Rev. Materials 7, 123804 (2023) - Published 20 December, 2023

Phase diagrams map out the thermodynamically stable conditions for different phases. Their predictive atomistic simulations demands integration of statistical mechanics and quantum mechanics, making computational cost a challenge. Our work successfully combines a neural-network model for silicon’s potential energy with nested-sampling to predict its low-pressure phase diagram accurately. Trained on diverse silicon structures, the model aligns remarkably well with experiments, accurately reproducing the melting line and identifying stable structures. The fusion of neural networks and nested sampling opens the door to not only predict phase diagrams but also assess the accuracy of the underlying exchange-correlation functionals.

EDITORS' SUGGESTION

LETTER

Electron and hole doping of monolayer ${WSe}_{2}$ induced by twisted ferroelectric hexagonal boron nitride

J. Fraunié, R. Jamil, R. Kantelberg, S. Roux, L. Petit, E. Lepleux, L. Pacheco, K. Watanabe, T. Taniguchi, V. Jacques, L. Lombez, M. M. Glazov, B. Lassagne, X. Marie, and C. Robert

Phys. Rev. Materials 7, L121002 (2023) - Published 27 December, 2023

2D ferroelectric materials have attracted strong interest for their potential in future nanoelectronic devices. The recent discovery of 2D ferroelectricity in twisted layers of hexagonal boron nitride has opened the route to its integration into complex hybrid van der Waals heterostructures. Here the authors show that opposite polarizations in ferroelectric domains of a folded hBN layer imprint local $n$ and $p$ doping in a semiconducting WSe $_{2}$ monolayer. They demonstrate that WSe $_{2}$ can be used as an optical probe of ferroelectricity in hBN and show that doping can be controlled with the position of the semiconductor with respect to the ferroelectric interface.

REVIEW ARTICLES

Diversifying self-assembled phases in block copolymer thin films via blending

Gregory S. Doerk and Kevin G. Yager

Phys. Rev. Materials 7, 120301 (2023) - Published 8 December, 2023

Blending block copolymers with homopolymers and other block copolymers provides control over self-assembly kinetics, and unlocks a diversity of non-native morphologies. The authors review this emerging paradigm, focusing on the thin film regime, providing examples of enhanced ordering kinetics, control of morphology orientation, and even the formation of non-native structures that do not appear in the bulk equilibrium phase diagram.

Guidelines for superlattice engineering with giant molecules: The pivotal role of mesoatoms

Xiao-Yun Yan, Yuchu Liu, Xian-You Liu, Huanyu Lei, Xing-Han Li, Yicong Wang, Weiyi Li, Qing-Yun Guo, Mingjun Huang, and Stephen Z. D. Cheng

Phys. Rev. Materials 7, 120302 (2023) - Published 14 December, 2023

Mesoatoms, micelle-like supramolecular clusters, play a crucial role as intermediate building blocks in the formation of self-assembled superlattices. This Research Update highlights giant molecules (GMs) for their precision at the molecular level, enabling a focused examination of mesoatomic characteristics. It systematically explores practical guidelines in molecular design, with the goal of achieving controlled fabrication of molecule-based superlattices. The categorization of phases based on structural features, ranging from simple spherical packing to quasicrystalline and crystalline arrangements, allows the unraveling of tunable mesoatomic traits like individual size, size difference, stoichiometry, and shape distributions. These traits emerge as pivotal considerations in the strategic design of spherical superlattice phases.

LETTERS

Two-dimensional materials

LETTER

Angular dependence of the interlayer coupling at the interface between two-dimensional materials $1 T − PtS e_{2}$ and graphene

P. Mallet, F. Ibrahim, K. Abdukayumov, A. Marty, C. Vergnaud, F. Bonell, M. Chshiev, M. Jamet, and J-Y. Veuillen

Phys. Rev. Materials 7, L121001 (2023) - Published 20 December, 2023

EDITORS' SUGGESTION

LETTER

Electron and hole doping of monolayer ${WSe}_{2}$ induced by twisted ferroelectric hexagonal boron nitride

J. Fraunié, R. Jamil, R. Kantelberg, S. Roux, L. Petit, E. Lepleux, L. Pacheco, K. Watanabe, T. Taniguchi, V. Jacques, L. Lombez, M. M. Glazov, B. Lassagne, X. Marie, and C. Robert

Phys. Rev. Materials 7, L121002 (2023) - Published 27 December, 2023

Materials for Quantum Technologies

LETTER

Disentangling transport mechanisms in a correlated oxide by photoinduced charge injection

Henry Navarro, Sarmistha Das, Felipe Torres, Rourav Basak, Erbin Qiu, Nicolas M. Vargas, Pavel N. Lapa, Ivan K. Schuller, and Alex Frano

Phys. Rev. Materials 7, L123201 (2023) - Published 7 December, 2023

ARTICLES

Crystal growth, crystallization, and kinetics

Morphological instability and mobility of the color front during the electrocoloration of perovskite oxide thin films

Heung-Sik Park, Ji Soo Lim, Jeonghun Suh, and Chan-Ho Yang

Phys. Rev. Materials 7, 123401 (2023) - Published 15 December, 2023

Structural and mechanical properties

Ab initio tensile tests applied to bcc refractory alloys

Vishnu Raghuraman, Michael Widom, Saro San, and Michael C. Gao

Phys. Rev. Materials 7, 123601 (2023) - Published 11 December, 2023

Structural properties of epitaxial $α$ -U thin films on Ti, Zr, W and Nb

R. Nicholls, D. A. Chaney, G. H. Lander, R. Springell, and C. Bell

Phys. Rev. Materials 7, 123602 (2023) - Published 15 December, 2023

Effect of heat treatment paths on the aging and rejuvenation of metallic glasses

Suyue Yuan, Aoyan Liang, Chang Liu, Liang Tian, Normand Mousseau, and Paulo S. Branicio

Phys. Rev. Materials 7, 123603 (2023) - Published 18 December, 2023

Microstructure and magnetization evolution in bcc iron via direct first-principles predictions of radiation effects

Ebrahim Mansouri and Pär Olsson

Phys. Rev. Materials 7, 123604 (2023) - Published 21 December, 2023

Kinetics of hydrogen and vacancy diffusion in iron: A kinetic activation relaxation technique (k-ART) study

Aynour Khosravi, Jun Song, and Normand Mousseau

Phys. Rev. Materials 7, 123605 (2023) - Published 26 December, 2023

Atomistic study on dislocation emission from segregated grain boundaries in high-entropy alloys

Kohei Shiotani, Tomoaki Niiyama, and Tomotsugu Shimokawa

Phys. Rev. Materials 7, 123606 (2023) - Published 27 December, 2023

Development of new methods for materials

Circular dichroism of crystals from first principles

Christian Multunas, Andrew Grieder, Junqing Xu, Yuan Ping, and Ravishankar Sundararaman

Phys. Rev. Materials 7, 123801 (2023) - Published 4 December, 2023

Magnetosynthesis effect on magnetic order, phonons, and magnons in single-crystal ${Sr}_{2} {IrO}_{4}$

Nicholas Pellatz, Jungho Kim, Jong-Woo Kim, Itamar Kimchi, Gang Cao, and Dmitry Reznik

Phys. Rev. Materials 7, 123802 (2023) - Published 4 December, 2023

Optical absorption spectra of metal oxides from time-dependent density functional theory and many-body perturbation theory based on optimally-tuned hybrid functionals

Guy Ohad, Stephen E. Gant, Dahvyd Wing, Jonah B. Haber, María Camarasa-Gómez, Francisca Sagredo, Marina R. Filip, Jeffrey B. Neaton, and Leeor Kronik

Phys. Rev. Materials 7, 123803 (2023) - Published 5 December, 2023

EDITORS' SUGGESTION

Neural-network force field backed nested sampling: Study of the silicon $p − T$ phase diagram

Nico Unglert, Jesús Carrete, Livia B. Pártay, and Georg K. H. Madsen

Phys. Rev. Materials 7, 123804 (2023) - Published 20 December, 2023

Two-dimensional materials

Defect-induced states, defect-induced phase transition, and excitonic states in bent tungsten disulfide $({WS}_{2})$ nanoribbons: Density functional vs. many body theory

Santosh Neupane, Hong Tang, and Adrienn Ruzsinszky

Phys. Rev. Materials 7, 124001 (2023) - Published 12 December, 2023

Machine-learned search for the stable structures of silicene on Ag(111)

Yuji Hamamoto, Thanh Ngoc Pham, Malthe K. Bisbo, Bjørk Hammer, and Yoshitada Morikawa

Phys. Rev. Materials 7, 124002 (2023) - Published 21 December, 2023

Topological and Dirac materials

Material vs. structure: Topological origins of band-gap truncation resonances in periodic structures

Matheus I. N. Rosa, Bruce L. Davis, Liao Liu, Massimo Ruzzene, and Mahmoud I. Hussein

Phys. Rev. Materials 7, 124201 (2023) - Published 13 December, 2023

Two-dimensional Dirac semimetal based on the alkaline earth metal ${CaP}_{3}$

Seoung-Hun Kang, Wei Luo, Sinchul Yeom, Yaling Zheng, and Mina Yoon

Phys. Rev. Materials 7, 124202 (2023) - Published 14 December, 2023

Floating of the topological surface state on top of a thick lead layer: The case of the $Pb / {Bi}_{2} {Se}_{3}$ interface

Oreste De Luca, Igor A. Shvets, Sergey V. Eremeev, Ziya S. Aliev, Marek Kopciuszynski, Alexey Barinov, Fabio Ronci, Stefano Colonna, Evgueni V. Chulkov, Raffaele G. Agostino, Marco Papagno, and Roberto Flammini

Phys. Rev. Materials 7, 124203 (2023) - Published 21 December, 2023

Transport properties of ${(Bi, Sb)}_{2} {Te}_{3}$ topological insulator crystals with lateral p-n junction

V. A. Golyashov, K. A. Kokh, and O. E. Tereshchenko

Phys. Rev. Materials 7, 124204 (2023) - Published 22 December, 2023

Magnetic, ferroelectric, and multiferroic materials

Effect of thickness and surface composition on the stability of polarization in ferroelectric ${Hf}_{x} {Zr}_{1 − x} O_{2}$ thin films

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

Phys. Rev. Materials 7, 124401 (2023) - Published 4 December, 2023

Competing polar and antipolar phases in $n = 2$ Ruddlesden-Popper niobates and tantalates from first principles

Kishwar-E Hasin and Elizabeth A. Nowadnick

Phys. Rev. Materials 7, 124402 (2023) - Published 7 December, 2023

Influence of oxidic and metallic interfaces on the magnetic damping of Permalloy thin films

Verena Ney, Ruslan Salikhov, Kilian Lenz, Olav Hellwig, Jürgen Lindner, and Andreas Ney

Phys. Rev. Materials 7, 124403 (2023) - Published 11 December, 2023

Charge transport, specific heat, and optical properties across the metal-insulation transition in ${Ba}_{3 - x} R_{x} {Nb}_{5} O_{15}$

Wataru Sekino, Ryosuke Takei, Satomi Ito, Haruki Takei, Kenta Iwamoto, Yumiko Katayama, Kazunori Ueno, Hideki Kuwahara, and Takuro Katsufuji

Phys. Rev. Materials 7, 124404 (2023) - Published 11 December, 2023

Epitaxial HoN thin films: An investigation of the structural, electronic, and magnetic properties

V. M. Pereira, A. Meléndez-Sans, C. F. Chang, C.-Y. Kuo, C. T. Chen, L. H. Tjeng, and S. G. Altendorf

Phys. Rev. Materials 7, 124405 (2023) - Published 13 December, 2023

Complex magnetic and transport properties in $\Pr_{3} Mg {Bi}_{5}$ : A material with distorted kagome lattice

Xin Han, Yong Li, Meng Yang, Shanshan Miao, Dayu Yan, and Youguo Shi

Phys. Rev. Materials 7, 124406 (2023) - Published 14 December, 2023

Interfacial spin structures in $Pt / {Tb}_{3} {Fe}_{5} O_{12}$ bilayer films on ${Gd}_{3} {Ga}_{5} O_{12}$ substrates

Roshni Yadav, Abdulhakim Bake, Wai Tung Lee, Yu-Kuai Liu, David R. G. Mitchell, Xin-Ren Yang, David L. Cortie, Ko-Wei Lin, and Chi Wah Leung

Phys. Rev. Materials 7, 124407 (2023) - Published 15 December, 2023

Magnetic order in the two-dimensional metal-organic framework manganese pyrazinecarboxylate with Mn-Mn dimers

S. Calder, R. Baral, N. Narayanan, and L. D. Sanjeewa

Phys. Rev. Materials 7, 124408 (2023) - Published 15 December, 2023

Revealing complex spin states in ${GdNiAl}_{4} {Ge}_{2}$

Keke Feng, Jorge R. Galeano Cabral, Kaya Wei, and Ryan Baumbach

Phys. Rev. Materials 7, 124409 (2023) - Published 19 December, 2023

Effect of multilayering and crystal orientation on spin-orbit torque efficiency in Ni/Pt layer stacking

A. Sud, Y.-C. Lau, J. Brierley, H. Kurebayashi, and T. Seki

Phys. Rev. Materials 7, 124410 (2023) - Published 20 December, 2023

Location and morphology of ferromagnetic precipitates in Ni-Mn-Sn

Nicolas Josten, Steffen Franzka, Ziyuan Rao, Tatiana Smoliarova, András Kovács, Franziska Scheibel, Franziska Staab, Mehmet Acet, Aslı Çakır, Karsten Durst, Baptiste Gault, Rafal E. Dunin-Borkowski, Oliver Gutfleisch, and Michael Farle

Phys. Rev. Materials 7, 124411 (2023) - Published 26 December, 2023

Isotropic spin and inverse spin Hall effect in epitaxial (111)-oriented Pt/Co bilayers

Adrián Gudín, Alberto Anadón, Iciar Arnay, Rubén Guerrero, Julio Camarero, Sebastien Petit-Watelot, Paolo Perna, and Juan-Carlos Rojas-Sánchez

Phys. Rev. Materials 7, 124412 (2023) - Published 28 December, 2023

Semiconducting materials

Effect of Mn substitution on the electronic structure for Mn-doped indium-tin oxide films studied by soft and hard x-ray photoemission spectroscopy

Daiki Ootsuki, Tatsuhiro Ishida, Naoya Tsutsumi, Masaki Kobayashi, Kohdai Inagaki, Teppei Yoshida, Yukiharu Takeda, Shin-ichi Fujimori, Akira Yasui, Saiki Kitagawa, and Toshihiro Nakamura

Phys. Rev. Materials 7, 124601 (2023) - Published 18 December, 2023

Superconducting materials

Pressure-enhanced superconducting transition in the inter-block-layer electron-transfer superconductor $Ba {Th}_{2} {Fe}_{4} {As}_{4} {(N_{0.7} O_{0.3})}_{2}$

Pengfei Shan, Pengtao Yang, Yeting Shao, Ziyi Liu, Jun Hou, Bosen Wang, Yoshiya Uwatoko, Guanghan Cao, Jianping Sun, and Jinguang Cheng

Phys. Rev. Materials 7, 124801 (2023) - Published 7 December, 2023

Magnetic anisotropy and two-dimensional short-range chemical ordering in ${Ba}_{1 - x} {Na}_{x} {Fe}_{2} {As}_{2}$

Ryan Stadel, Ryan DeRose, Keith M. Taddei, Matthew J. Krogstad, Puspa Upreti, Zahir Islam, Daniel Phelan, Duck Young Chung, Raymond Osborn, Stephan Rosenkranz, and Omar Chmaissem

Phys. Rev. Materials 7, 124802 (2023) - Published 18 December, 2023

Pseudogap formation in organic superconductors

Shusaku Imajo, Takuya Kobayashi, Yuki Matsumura, Taiki Maeda, Yasuhiro Nakazawa, Hiromi Taniguchi, and Koichi Kindo

Phys. Rev. Materials 7, 124803 (2023) - Published 26 December, 2023

Other electronic materials

Ionic liquid gating induced insulating phase transition in ${LaNiO}_{3}$ thin films

Richmond Wang, Jihun Park, Rohit Pant, Suraj Maurya, Saya Takeuchi, Joseph A. Dura, Ichiro Takeuchi, and You Zhou

Phys. Rev. Materials 7, 125001 (2023) - Published 22 December, 2023

Metamaterials, optical, photonic, and plasmonic materials

Extreme enhancement of nonreciprocal wave propagation in magneto-optical metamaterials

Markus Tyboroski, Rair Macêdo, and Robert E. Camley

Phys. Rev. Materials 7, 125201 (2023) - Published 20 December, 2023

Specular inverse Faraday effect in transition metals

Victor H. Ortiz, Shashi B. Mishra, Luat Vuong, Sinisa Coh, and Richard B. Wilson

Phys. Rev. Materials 7, 125202 (2023) - Published 22 December, 2023

Materials for energy harvesting, storage, and generation

Carrier filtering effect for enhanced thermopower in a body-centered tetragonal ruthenate

Ryota Otsuki, Yoshiki J. Sato, Ryuji Okazaki, Tomoya Komine, Ryosuke Kurihara, and Hiroshi Yaguchi

Phys. Rev. Materials 7, 125401 (2023) - Published 7 December, 2023

Local atomic structures and lattice dynamics of inverse colossal barocaloric ammonium thiocyanate

Zhe Zhang, Wu Gong, Xueting Zhao, Ji Qi, Mingze Li, Shuki Torii, Huaican Chen, Wen Yin, Koji Ohara, Zhidong Zhang, Yukinobu Kawakita, and Bing Li

Phys. Rev. Materials 7, 125402 (2023) - Published 20 December, 2023

Predicting the charge density response in metal electrodes

Andrea Grisafi, Augustin Bussy, Mathieu Salanne, and Rodolphe Vuilleumier

Phys. Rev. Materials 7, 125403 (2023) - Published 22 December, 2023

Single crystal growth and thermoelectric properties of Nowotny chimney-ladder compound ${Fe}_{2} {Ge}_{3}$

Youming Xu, Yan Wu, Huibo Cao, Shucheng Guo, Jiaqiang Yan, and Xi Chen

Phys. Rev. Materials 7, 125404 (2023) - Published 22 December, 2023

Soft, molecular, and amorphous materials

Surface relief terraces in double-gyroid-forming polystyrene-block-polylactide thin films

Szu-Ming Yang, Jinwoo Oh, Benjamin R. Magruder, Hee Joong Kim, Kevin D. Dorfman, Mahesh K. Mahanthappa, and Christopher J. Ellison

Phys. Rev. Materials 7, 125601 (2023) - Published 4 December, 2023

Ordered nanostructures arising from block copolymer self-assembly, such as three-dimensional bicontinuous network phases with percolating and interpenetrating microdomain structures, are attractive in thin films for photonic crystals, optical metamaterials, size-selective separation membranes, and components in hybrid solar cells. This study describes the thin-film self-assembly behavior of a diblock copolymer, which undergoes melt-self-assembly in the bulk into a double gyroid (DG) network phase. The authors discovered film-thickness-dependent formation of topographical terraces, including islands, holes, and bicontinuous features. The occurrence of these terraces sensitively depends on the incommensurability of the as-prepared film thickness with the (211)-interplanar spacing of the DG unit cell.

Nanomaterials

Metal-organic-framework transparency to water interactions for enhanced ${CO}_{2}$ adsorption

Aziz Ghoufi

Phys. Rev. Materials 7, 126001 (2023) - Published 20 December, 2023

Materials for Quantum Technologies

Distinguishing erbium dopants in $Y_{2} O_{3}$ by site symmetry: Ab initio theory of two spin-photon interfaces

Churna Bhandari, Cüneyt Şahin, Durga Paudyal, and Michael E. Flatté

Phys. Rev. Materials 7, 126201 (2023) - Published 27 December, 2023

ERRATA

Erratum: First-principles simulations of Li boracites ${Li}_{4} B_{7} O_{12} Cl$ and ${Li}_{5} B_{7} O_{12.5} Cl$ [Phys. Rev. Materials 6, 025401 (2022)]

Yan Li and N. A. W. Holzwarth

Phys. Rev. Materials 7, 129901 (2023) - Published 18 December, 2023