Volume 8, Issue 1

January 2024

Browse Issues:

HIGHLIGHTED ARTICLES

EDITORS' SUGGESTION

Surface termination effect of $SrTi O_{3}$ substrate on ultrathin $SrRu O_{3}$

Huiyu Wang, Zhen Wang, Zeeshan Ali, Enling Wang, Mohammad Saghayezhian, Jiandong Guo, Yimei Zhu, Jing Tao, and Jiandi Zhang

Phys. Rev. Materials 8, 013605 (2024) - Published 23 January, 2024

A well-defined substrate surface is crucial for the epitaxy of complex materials, especially for revealing intrinsic properties of films in ultrathin limit. Here by atomically precise growth and characterization, the origin for the lateral inhomogeneity of ultrathin SrRuO $_{3}$ films due to the step effects of SrTiO $_{3}$ (001) is revealed. Two distinct types of step propagation along the [011] and $[\bar{01} 1]$ crystallographic direction is identified, respectively. In particular, the type-II $[\bar{01} 1]$ step results in lateral discontinuity of monolayer SrRuO $_{3}$ and originates from the SrO-terminated regions along the TiO $_{2}$ -terminated step edge, responsible for the distinct electronic and magnetic properties of monolayer SrRuO $_{3}$ .

EDITORS' SUGGESTION

Elucidating the roles of chemistry, compositional complexity, and short-range order in the dislocation energetics of body-centered-cubic concentrated solid solutions

Wenqing Wang, Flynn Walsh, Robert O. Ritchie, and Mark Asta

Phys. Rev. Materials 8, 013608 (2024) - Published 24 January, 2024

In compositionally complex refractory alloys, the formation of chemical short-range order has been calculated to flatten the spatial distribution of dislocation core energies. This study examines the extent to which such “narrowing” effects are unique to many-component systems, or if these results are more generally applicable. The authors computationally investigate how system chemistry, compositional complexity, and the presence of chemical short-range order affect dislocation energy distributions in subsystems of the NbMoTaW alloy. Order-induced narrowing is ultimately found to depend more on chemistry than the number of components.

EDITORS' SUGGESTION

Anisotropic anomalous transport in the kagome-based topological antiferromagnetic ${Mn}_{3} Ga$ epitaxial thin films

M. Raju, Ralph Romero, III, Daisuke Nishio-Hamane, Ryota Uesugi, Mihiro Asakura, Zhenisbek Tagay, Tomoya Higo, N. P. Armitage, Collin Broholm, and Satoru Nakatsuji

Phys. Rev. Materials 8, 014204 (2024) - Published 26 January, 2024

Weyl semimetals based on Mn $_{3}$ X (X=Sn, Ge, Ga) are promising materials for antiferromagnetic (AFM) spintronics. Kagome spin structure formed by the Mn moments coupled to nontrivial band topology produces giant topological effects in these materials. Mn $_{3}$ Ga with the largest Néel temperature among this class of materials, is potentially useful for high-speed device applications. In this work, authors develop AFM epitaxial Mn $_{3}$ Ga films with controlled crystal orientation, accessing different orientation of Kagome planes formed by Mn moments. Detailed investigations through structural, magnetization, magnetoresistance, DC and terahertz electrical transport reveal the anisotropic transport signatures emerging from the nontrivial band topology.

EDITORS' SUGGESTION

Structure and lattice excitations of the copper substituted lead oxyapatite ${Pb}_{9.06 (7)} {Cu}_{0.94 (6)} {({PO}_{3.92 (4)})}_{6} O_{0.96 (3)}$

Qiang Zhang, Yingdong Guan, Yongqiang Cheng, Lujin Min, Jong K. Keum, Zhiqiang Mao, and Matthew B. Stone

Phys. Rev. Materials 8, 014605 (2024) - Published 30 January, 2024

There was significant discussion regarding the potential for room-temperature superconductivity in the copper-substituted lead apatite which has come to be known as LK-99. Neutron diffraction and spectroscopy were employed to examine this compound. We did not observe a superconducting resonance, nor did we observe any predicted Cu-induced structural distortion between 5 and 300 K. No magnetic long-range order or magnetic excitations were detected in this temperature range. We have determined a favored substitution site of copper at the Pb1 site. This may provide crucial insights into the absence of structural distortion and superconductivity in LK-99.

EDITORS' SUGGESTION

Excitation protocols for nonlinear phononics in bismuth and antimony

Anubhab Haldar, Zhengjie Huang, Xuedan Ma, Pierre Darancet, and Sahar Sharifzadeh

Phys. Rev. Materials 8, 015202 (2024) - Published 8 January, 2024

Coherent interactions between electromagnetic waves and extended vibrational degrees of freedom in solids (phonons) enable the stabilization of non-equilibrium states of matter with potentially desirable properties. However, the breakdown of the harmonic approximation in a material experiencing a structural phase transition results in large anharmonic deviations that limit the applicability of standard illumination protocols based on periodic drives. In this study, the authors propose a new illumination protocol that enables amplification of vibrations far into the non-linear regime for broken-symmetry materials.

EDITORS' SUGGESTION

Vibrations and transitions across barrier of strained nanoribbons at finite temperature

Paul Z. Hanakata, Sourav S. Bhabesh, David Yllanes, David R. Nelson, and Mark J. Bowick

Phys. Rev. Materials 8, 016001 (2024) - Published 9 January, 2024

Thermalized crystalline sheets, such as graphene liberated from a substrate, are driven by height fluctuations. The authors study the nonlinear dynamics of doubly-clamped nanoribbons as prototypical graphene resonators. Such ribbons exhibit a thermalized version of Euler buckling, with both up and down local minima. Treating the ribbon as a Brownian particle confined to a double-well potential, they determine transition rates across the two wells and oscillations inside a given well via molecular dynamics simulations. The dynamical behavior found is very different from Arrhenius behavior. The rate-controlling exponential factor depends only on the geometry, as opposed to the temperature, providing a new pathway for the experimental control of thermalized two-dimensional metamaterials.

LETTERS

Two-dimensional materials

LETTER

Highly confined, low-loss plasmonics based on two-dimensional solid-state defect lattices

Ali Ghorashi, Nicholas Rivera, Bowen Shi, Ravishankar Sundararaman, Efthimios Kaxiras, John Joannopoulos, and Marin Soljačić

Phys. Rev. Materials 8, L011001 (2024) - Published 8 January, 2024

Magnetic, ferroelectric, and multiferroic materials

LETTER

Tuning the magnetic anisotropy in artificially layered ${Mn}_{3} GaN / {Mn}_{3} Ga$ superlattices

Lu Guo, Neil Campbell, Alexander J. Grutter, Gahee Noh, Tianxiang Nan, Paige Quarterman, Si-Young Choi, Thomas Tybell, Mark S. Rzchowski, and Chang-Beom Eom

Phys. Rev. Materials 8, L011401 (2024) - Published 31 January, 2024

Superconducting materials

LETTER

Implications of the electron-phonon coupling in ${CuPb}_{9} {({PO}_{4})}_{6} O$ for superconductivity: An ab initio study

Hari Paudyal, Michael E. Flatté, and Durga Paudyal

Phys. Rev. Materials 8, L011801 (2024) - Published 16 January, 2024

ARTICLES

Crystal growth, crystallization, and kinetics

Revisiting the heavy-fermion compound ${YbCdCu}_{4}$ : Kondo temperature and the ground-state degeneracy

Eundeok Mun

Phys. Rev. Materials 8, 013401 (2024) - Published 24 January, 2024

Structural and mechanical properties

Structural evolution of short-range order in CrCoNi and MnCoNi medium-entropy alloys

Masataka Mizuno and Hideki Araki

Phys. Rev. Materials 8, 013601 (2024) - Published 8 January, 2024

High temperature decomposition and age hardening of single-phase wurtzite ${Ti}_{1 - x} {Al}_{x} N$ thin films grown by cathodic arc deposition

J. Salamania, F. Bock, L. J. S. Johnson, F. Tasnádi, K. M. Calamba Kwick, A. F. Farhadizadeh, I. A. Abrikosov, L. Rogström, and M. Odén

Phys. Rev. Materials 8, 013602 (2024) - Published 9 January, 2024

Pressure-induced loss of metallicity in ${RuO}_{2}$

Melanie White, Daniel Schacher, G. Alexander Smith, Dean Smith, Changyong Park, Keith V. Lawler, and Ashkan Salamat

Phys. Rev. Materials 8, 013603 (2024) - Published 16 January, 2024

High temperature dislocation glide in the MoNbTi refractory multiprincipal element alloy

Morgan R. Jones, Lauren T. W. Fey, and Irene J. Beyerlein

Phys. Rev. Materials 8, 013604 (2024) - Published 18 January, 2024

EDITORS' SUGGESTION

Surface termination effect of $SrTi O_{3}$ substrate on ultrathin $SrRu O_{3}$

Huiyu Wang, Zhen Wang, Zeeshan Ali, Enling Wang, Mohammad Saghayezhian, Jiandong Guo, Yimei Zhu, Jing Tao, and Jiandi Zhang

Phys. Rev. Materials 8, 013605 (2024) - Published 23 January, 2024

Study of vacancy ordering and the boson peak in metastable cubic Ge-Sb-Te using machine learning potentials

Young-Jae Choi, Minjae Ghim, and Seung-Hoon Jhi

Phys. Rev. Materials 8, 013606 (2024) - Published 24 January, 2024

Impact of oxygen ordering on titanium lattice parameters

Martin S. Talla Noutack, Fabienne Amann, Sophie Nowak, Régis Poulain, Raphaëlle Guillou, Stéphanie Delannoy, Ivan Guillot, Frédéric Prima, and Emmanuel Clouet

Phys. Rev. Materials 8, 013607 (2024) - Published 24 January, 2024

EDITORS' SUGGESTION

Elucidating the roles of chemistry, compositional complexity, and short-range order in the dislocation energetics of body-centered-cubic concentrated solid solutions

Wenqing Wang, Flynn Walsh, Robert O. Ritchie, and Mark Asta

Phys. Rev. Materials 8, 013608 (2024) - Published 24 January, 2024

Harmonic transition state theory applied to vacancy diffusion pre-exponential factors in a concentrated solid-solution alloy

Joseph Lefèvre López, Normand Mousseau, Gilles Adjanor, and Christophe Domain

Phys. Rev. Materials 8, 013609 (2024) - Published 30 January, 2024

Antiphase boundaries in $B 2$ intermetallics: Proximate structures, formation energies, and chemical stability

Justin A. Mayer, Tresa M. Pollock, K. V. Vamsi, and Ram Seshadri

Phys. Rev. Materials 8, 013610 (2024) - Published 31 January, 2024

Development of new methods for materials

Multicode benchmark on simulated Ti K-edge x-ray absorption spectra of Ti-O compounds

Fanchen Meng, Benedikt Maurer, Fabian Peschel, Sencer Selcuk, Mark Hybertsen, Xiaohui Qu, Christian Vorwerk, Claudia Draxl, John Vinson, and Deyu Lu

Phys. Rev. Materials 8, 013801 (2024) - Published 11 January, 2024

Generalized Kohn-Sham approach for the electronic band structure of spin-orbit coupled materials

Jacques K. Desmarais, Giacomo Ambrogio, Giovanni Vignale, Alessandro Erba, and Stefano Pittalis

Phys. Rev. Materials 8, 013802 (2024) - Published 16 January, 2024

Parametrization protocol and refinement strategies for accurate and transferable analytic bond-order potentials: Application to Re

Aparna P. A. Subramanyam, Jan Jenke, Alvin N. Ladines, Ralf Drautz, and Thomas Hammerschmidt

Phys. Rev. Materials 8, 013803 (2024) - Published 17 January, 2024

Improving ab initio diffusion calculations in materials through Gaussian process regression

Seyyedfaridoddin Fattahpour and Sara Kadkhodaei

Phys. Rev. Materials 8, 013804 (2024) - Published 24 January, 2024

Two-dimensional materials

Indirect-to-direct band-gap transition in few-layer $β$ -InSe as probed by photoluminescence spectroscopy

B. R. Borodin, I. A. Eliseyev, A. I. Galimov, L. V. Kotova, M. V. Durnev, T. V. Shubina, M. A. Yagovkina, and M. V. Rakhlin

Phys. Rev. Materials 8, 014001 (2024) - Published 4 January, 2024

Piezoelectric electrostatic superlattices in monolayer ${MoS}_{2}$

Ashwin Ramasubramaniam and Doron Naveh

Phys. Rev. Materials 8, 014002 (2024) - Published 8 January, 2024

Modulating the electronic structure and interface contact of $W {Se}_{2} / Cr {Se}_{2}$ van der Waals heterostructures by strain engineering: Insights from first-principles calculations

Fangqi Yu, Weihua Yang, Rao Huang, Lei Li, Yang Zhang, and Yuhua Wen

Phys. Rev. Materials 8, 014003 (2024) - Published 10 January, 2024

Ultraclean two-dimensional hole systems with mobilities exceeding $10^{7} {cm}^{2} / Vs$

Adbhut Gupta, C. Wang, S. K. Singh, K. W. Baldwin, R. Winkler, M. Shayegan, and L. N. Pfeiffer

Phys. Rev. Materials 8, 014004 (2024) - Published 12 January, 2024

Synthesis and magnetic properties of the Shastry-Sutherland family $R_{2} {Be}_{2} {SiO}_{7} (R = Nd, Sm, Gd-Yb)$

A. Brassington, Q. Huang, A. A. Aczel, and H. D. Zhou

Phys. Rev. Materials 8, 014005 (2024) - Published 18 January, 2024

Order-by-disorder charge density wave condensation at $q = (\frac{1}{3}, \frac{1}{3}, \frac{1}{3})$ in kagome metal ${ScV}_{6} {Sn}_{6}$

Alaska Subedi

Phys. Rev. Materials 8, 014006 (2024) - Published 24 January, 2024

On-site and intersite Hubbard corrections in magnetic monolayers: The case of ${FePS}_{3}$ and ${CrI}_{3}$

Fatemeh Haddadi, Edward Linscott, Iurii Timrov, Nicola Marzari, and Marco Gibertini

Phys. Rev. Materials 8, 014007 (2024) - Published 24 January, 2024

Topological and Dirac materials

Symmetry-enforced double Weyl points, multiband quantum geometry, and singular flat bands of doping-induced states at the Fermi level

Moritz M. Hirschmann and Johannes Mitscherling

Phys. Rev. Materials 8, 014201 (2024) - Published 9 January, 2024

Resolving the discrepancy between MOKE measurements at 1550-nm wavelength on kagome metal $Cs V_{3} {Sb}_{5}$

Jingyuan Wang, Camron Farhang, Brenden R. Ortiz, Stephen D. Wilson, and Jing Xia

Phys. Rev. Materials 8, 014202 (2024) - Published 12 January, 2024

Buffer-layer-controlled nickeline vs zinc-blende/wurtzite-type MnTe growths on $c$ -plane ${Al}_{2} O_{3}$ substrates

Deepti Jain, Hee Taek Yi, Alessandro R. Mazza, Kim Kisslinger, Myung-Geun Han, Matthew Brahlek, and Seongshik Oh

Phys. Rev. Materials 8, 014203 (2024) - Published 24 January, 2024

EDITORS' SUGGESTION

Anisotropic anomalous transport in the kagome-based topological antiferromagnetic ${Mn}_{3} Ga$ epitaxial thin films

M. Raju, Ralph Romero, III, Daisuke Nishio-Hamane, Ryota Uesugi, Mihiro Asakura, Zhenisbek Tagay, Tomoya Higo, N. P. Armitage, Collin Broholm, and Satoru Nakatsuji

Phys. Rev. Materials 8, 014204 (2024) - Published 26 January, 2024

Magnetic, ferroelectric, and multiferroic materials

Kondo volume collapse in frustrated antiferromagnet: The case of ${Ce}_{2} {Pd}_{2} In$

Petr Král, Ladislav Havela, Daniel Staško, Dominik Daisenberger, Milan Klicpera, Martin Diviš, Inés Puente-Orench, Petr Proschek, Jiří Kaštil, Milan Dopita, and Jiří Prchal

Phys. Rev. Materials 8, 014401 (2024) - Published 3 January, 2024

Stacking disorder and thermal transport properties of $α − {RuCl}_{3}$

Heda Zhang, Michael A. McGuire, Andrew F. May, Hsin-Yun Chao, Qiang Zheng, Miaofang Chi, Brian C. Sales, David G. Mandrus, Stephen E. Nagler, Hu Miao, Feng Ye, and Jiaqiang Yan

Phys. Rev. Materials 8, 014402 (2024) - Published 8 January, 2024

Local probe investigation of the spin dynamics in the kagome and interlayers of orthorhombic barlowite ${Cu}_{4} {(OD)}_{6} FBr$ : ${}^{79}{Br}$ and ${}^{63}{Cu}$ NQR study

Takashi Imai, Jiaming Wang, Rebecca W. Smaha, Wei He, Jiajia Wen, and Young S. Lee

Phys. Rev. Materials 8, 014403 (2024) - Published 9 January, 2024

First-principle study of multiple metastable charge ordering states in ${La}_{1 / 3} {Sr}_{2 / 3} {FeO}_{3}$

Nam Nguyen, Alex Taekyung Lee, Vijay Singh, Anh T. Ngo, and Hyowon Park

Phys. Rev. Materials 8, 014404 (2024) - Published 11 January, 2024

Anatomy of spin Hall and anomalous Hall conductivities in Co/ $5 d$ -heavy-metal heterostructures from band filling and interfacial orbital hybridization

Kenji Nawa, Mana Fukutani, and Kohji Nakamura

Phys. Rev. Materials 8, 014405 (2024) - Published 12 January, 2024

A-site cation controlled localization of dipole correlations in a relaxor material

Jiahao Zhang, Drew Behrendt, Yubo Qi, and Andrew M. Rappe

Phys. Rev. Materials 8, 014406 (2024) - Published 17 January, 2024

Probing the local thermal conductivity of single- and multidomain ferroelastic variants of ${BiFeO}_{3}$ by Raman thermometry

Ayberk Özden, Felix Drechsler, Jens Kortus, Marin Alexe, and Cameliu Himcinschi

Phys. Rev. Materials 8, 014407 (2024) - Published 24 January, 2024

Laser-induced demagnetization in van der Waals $X Y$ - and Ising-like antiferromagnets ${NiPS}_{3}$ and ${FePS}_{3}$

D. V. Kuntu, E. A. Arkhipova, L. A. Shelukhin, F. Mertens, M. A. Prosnikov, I. A. Eliseyev, A. N. Smirnov, V. Yu. Davydov, S. Mañas-Valero, E. Coronado, M. Cinchetti, and A. M. Kalashnikova

Phys. Rev. Materials 8, 014408 (2024) - Published 26 January, 2024

High-throughput determination of Hubbard $U$ and Hund $J$ values for transition metal oxides via the linear response formalism

Guy C. Moore, Matthew K. Horton, Edward Linscott, Alexander M. Ganose, Martin Siron, David D. O'Regan, and Kristin A. Persson

Phys. Rev. Materials 8, 014409 (2024) - Published 29 January, 2024

Magnetic properties of CoFeB films grown on a single-layer graphene underlayer

Imane Berrai, Kyusup Lee, Mohamed Belmeguenai, Mingfang Cui, Wafa Alimi, Yves Roussigné, Samir Farhat, Hyunsoo Yang, and Salim Mourad Chérif

Phys. Rev. Materials 8, 014410 (2024) - Published 29 January, 2024

Insensitivity of nucleation rate to order-disorder interfaces in reversible thermoelastic martensitic transformations

J. C. Lago, W. Cho, D. Salas, I. Karaman, and P. J. Shamberger

Phys. Rev. Materials 8, 014411 (2024) - Published 30 January, 2024

Semiconducting materials

Computational design of optimal heterostructures for $β − {Ga}_{2} O_{3}$

Sierra Seacat, John L. Lyons, and Hartwin Peelaers

Phys. Rev. Materials 8, 014601 (2024) - Published 18 January, 2024

Probing the electronic properties of gap states near the surface of $n − {SrTiO}_{3 - δ} / i − Si (001)$ heterojunctions with high sensitivity

S. A. Chambers, Z. H. Lim, J. H. Ngai, D. Biswas, and T.-L. Lee

Phys. Rev. Materials 8, 014602 (2024) - Published 19 January, 2024

$N$ - and $P$ -type symmetric scaling behavior of monolayer hydrogenated boron arsenide transistors

Qiuhui Li, Tao Zheng, Lin Xu, Shibo Fang, Zongmeng Yang, Linqiang Xu, Ying Li, Baochun Wu, Xingyue Yang, Ruge Quhe, Guo Ying, and Jing Lu

Phys. Rev. Materials 8, 014603 (2024) - Published 26 January, 2024

Nonequilibrium thermal resistance of interfaces between III-V compounds

Jinchen Han and Sangyeop Lee

Phys. Rev. Materials 8, 014604 (2024) - Published 26 January, 2024

EDITORS' SUGGESTION

Structure and lattice excitations of the copper substituted lead oxyapatite ${Pb}_{9.06 (7)} {Cu}_{0.94 (6)} {({PO}_{3.92 (4)})}_{6} O_{0.96 (3)}$

Qiang Zhang, Yingdong Guan, Yongqiang Cheng, Lujin Min, Jong K. Keum, Zhiqiang Mao, and Matthew B. Stone

Phys. Rev. Materials 8, 014605 (2024) - Published 30 January, 2024

Superconducting materials

Local pairing versus bulk superconductivity intertwined by the charge density wave order in $Cs {(V_{1 - x} {Ta}_{x})}_{3} {Sb}_{5}$

Jinyulin Li, Qing Li, Jinjin Liu, Ying Xiang, Huan Yang, Zhiwei Wang, Yugui Yao, and Hai-Hu Wen

Phys. Rev. Materials 8, 014801 (2024) - Published 2 January, 2024

Impacts of substrate conditions and post-annealing on monolayer iron-based superconductors

Guanyang He, Yu Li, Yuxuan Lei, Xingyue Wang, Minghu Pan, and Jian Wang

Phys. Rev. Materials 8, 014802 (2024) - Published 16 January, 2024

Other electronic materials

Large Rashba parameter for $4 d$ strongly correlated perovskite oxide $SrNb O_{3}$ ultrathin films

Hikaru Okuma, Yumiko Katayama, and Kazunori Ueno

Phys. Rev. Materials 8, 015001 (2024) - Published 3 January, 2024

Film morphology and substrate strain contributions to ramp reversal memory in $V O_{2}$

Avital Fried, Elihu Anouchi, Gili Cohen Taguri, Jonathan Shvartzberg, and Amos Sharoni

Phys. Rev. Materials 8, 015002 (2024) - Published 9 January, 2024

Optimizing the spin Hall effect in Pt-based binary alloys

Oliver L. W. McHugh, Martin Gradhand, and Derek A. Stewart

Phys. Rev. Materials 8, 015003 (2024) - Published 18 January, 2024

Origin of antiferroelectricity in ${NaNbO}_{3}$

Niloofar Hadaeghi, Mian Dai, Yixuan Zhang, Ruiwen Xie, Hamid Nouri, and Hongbin Zhang

Phys. Rev. Materials 8, 015004 (2024) - Published 22 January, 2024

Metamaterials, optical, photonic, and plasmonic materials

High-refractive-index materials screening from machine learning and ab initio methods

Pedro J. M. A. Carriço, Márcio Ferreira, Tiago F. T. Cerqueira, Fernando Nogueira, and Pedro Borlido

Phys. Rev. Materials 8, 015201 (2024) - Published 3 January, 2024

EDITORS' SUGGESTION

Excitation protocols for nonlinear phononics in bismuth and antimony

Anubhab Haldar, Zhengjie Huang, Xuedan Ma, Pierre Darancet, and Sahar Sharifzadeh

Phys. Rev. Materials 8, 015202 (2024) - Published 8 January, 2024

Broadband circular polarization selector and converter based on multilayer metamaterials with stacked split-rings

Xiaojun Lin, Zhe Shen, and Dingxin Huang

Phys. Rev. Materials 8, 015203 (2024) - Published 10 January, 2024

Chiral symmetry-preserving coupling method for topological acoustic metamaterials

Ssu-Ying Chen and Camelia Prodan

Phys. Rev. Materials 8, 015204 (2024) - Published 16 January, 2024

Materials for energy harvesting, storage, and generation

Unraveling the intricacies of surface salt formation on Mg(0001): Implications for chloride-ion batteries

Kanchan Sarkar, Darius Hübner, Daniel Stottmeister, and Axel Groß

Phys. Rev. Materials 8, 015401 (2024) - Published 5 January, 2024

Selenium and the role of defects for photovoltaic applications

Hadeel Moustafa, Jiban Kangsabanik, Fabian Bertoldo, Simone Manti, Kristian S. Thygesen, Karsten W. Jacobsen, and Thomas Olsen

Phys. Rev. Materials 8, 015402 (2024) - Published 5 January, 2024

Independent regulation of the lithium-ion conductivity of LiF using elemental doping: A first-principles study

Na Yang, Xian-Qi Xu, and Jia-Xin Zheng

Phys. Rev. Materials 8, 015403 (2024) - Published 12 January, 2024

$A b i n i t i o$ study of alkali-metal-based bismuth selenides ( $A {BiSe}_{2}$ ; $A$ = K, Na) for photovoltaic and thermoelectric applications

Simeon A. Abolade, Shittu B. Akinpelu, David O. Obada, Syam Kumar R, Fedwa El-Mellouhi, Stefano Sanvito, and Akinlolu Akande

Phys. Rev. Materials 8, 015404 (2024) - Published 29 January, 2024

Soft, molecular, and amorphous materials

Phase behavior of triblock copolymer and homopolymer blends: Effect of copolymer topology

Jiayu Xie and An-Chang Shi

Phys. Rev. Materials 8, 015601 (2024) - Published 11 January, 2024

This study sheds new light on the blend properties of block copolymers with different topologies. The phase diagrams of homologous ABA and BAB linear symmetric triblock copolymers are similar, with a slight difference due to their topologies. The authors discover that this slight difference is greatly amplified with the addition of A homopolymers, leading to distinct phase behaviors in ABA/A and BAB/A blends. BAB/A exhibit much poorer miscibility than ABA/A, resulting in much smaller stable windows for the Frank-Kasper phases. The Lifshitz point of these two blends has different characteristics, changing from continuous in ABA/A to discontinuous in BAB/A.

Accelerated discovery and mapping of block copolymer phase diagrams

Elizabeth A. Murphy, Stephen J. Skala, Dimagi Kottage, Phillip A. Kohl, Youli Li, Cheng Zhang, Craig J. Hawker, and Christopher M. Bates

Phys. Rev. Materials 8, 015602 (2024) - Published 25 January, 2024

Block copolymers spontaneously self-assemble into well-defined nanostructures, but the vast and ever-growing design space of these intriguing materials complicates studying and anticipating useful structure–property relationships a $p r i o r i$ . This study reports a versatile and efficient strategy to accelerate materials discovery by building expansive and high-quality block copolymer libraries through a combination of controlled polymerization and automated chromatographic separation. The power of this method was highlighted through the rapid generation of over 300 distinct and well-defined samples, yielding comprehensive phase diagrams with exceptional compositional and structural resolution.

Self-assembled complex micelle phase stability in ABA-type triblock copolymers and related core-shell bottlebrushes

Michael G. Karavolias and Mahesh K. Mahanthappa

Phys. Rev. Materials 8, 015603 (2024) - Published 31 January, 2024

Block copolymer self-assembly offers access to functional nanostructured materials with properties that depend on the underlying microphase-separated morphologies. While linear A/B block copolymer phase behavior is well-studied, that of architecturally complex, nonlinear copolymers is less well-understood. This study describes the melt microphase separation of A/B core-shell bottlebrush polymers, made by linking the midpoints of ABA triblock copolymers. These core-shell bottlebrushes form tetrahedrally close-packed Frank-Kasper A15 and σ phases. Changes in the preferred brush molecular conformations as a function of backbone length suggest a star-to-bottlebrush transition, which enables subtle manipulation of the preferred interfacial curvature and consequent supramolecular morphology.

Nanomaterials

EDITORS' SUGGESTION

Materials for Quantum Technologies

Structure transition and zigzag magnetic order in Ir/Rh-substituted honeycomb lattice $α − {RuCl}_{3}$

Zachary Morgan, Iris Ye, Colin L. Sarkis, Xiaoping Wang, Stephen Nagler, and Jiaqiang Yan

Phys. Rev. Materials 8, 016201 (2024) - Published 8 January, 2024

Structural and physical properties of the chiral antiferromagnet ${CeRhC}_{2}$

Yu Liu (刘育), M. O. Ajeesh, A. O. Scheie, C. R. dela Cruz, P. F. S. Rosa, S. M. Thomas, J. D. Thompson, F. Ronning, and E. D. Bauer

Phys. Rev. Materials 8, 016202 (2024) - Published 17 January, 2024