Volume 7, Issue 6

June 2023

Browse Issues:

HIGHLIGHTED ARTICLES

FEATURED IN PHYSICS

Structure and equation of state of ${Bi}_{2} {Sr}_{2} {Ca}_{n - 1} {Cu}_{n} O_{2 n + 4 + δ}$ from x-ray diffraction to megabar pressures

Alexander C. Mark, Muhtar Ahart, Ravhi Kumar, Changyong Park, Yue Meng, Dmitry Popov, Liangzi Deng, Ching-Wu Chu, Juan Carlos Campuzano, and Russell J. Hemley

Phys. Rev. Materials 7, 064803 (2023) - Published 14 June, 2023

Experiments on a family of cuprate superconductors resolve discrepancies in previous work and elucidate why the critical temperature varies with pressure.

EDITORS' SUGGESTION

${YbV}_{3} {Sb}_{4}$ and ${EuV}_{3} {Sb}_{4}$ vanadium-based kagome metals with ${Yb}^{2 +}$ and ${Eu}^{2 +}$ zigzag chains

Brenden R. Ortiz, Ganesh Pokharel, Malia Gundayao, Hong Li, Farnaz Kaboudvand, Linus Kautzsch, Suchismita Sarker, Jacob P. C. Ruff, Tom Hogan, Steven J. Gomez Alvarado, Paul M. Sarte, Guang Wu, Tara Braden, Ram Seshadri, Eric S. Toberer, Ilija Zeljkovic, and Stephen D. Wilson

Phys. Rev. Materials 7, 064201 (2023) - Published 7 June, 2023

Motivated in part by the success of the AV $_{3}$ Sb $_{5}$ kagome superconductors, ongoing efforts to explore new kagome metals have led to the discovery of a range of materials exhibiting unique magnetic and electronic properties. In this study, the authors present novel vanadium-based kagome antimonides that incorporate the chemical flexibility of a rare-earth site, allowing for the intertwining of magnetic and charge degrees of freedom. These new compounds, namely EuV $_{3}$ Sb $_{4}$ and YbV $_{3}$ Sb $_{4}$ , provide valuable insights into the relatively small LnM $_{3}$ X $_{4}$ family and open up potential avenues for the realization of additional rare-earth, antimonide-based kagome metals.

EDITORS' SUGGESTION

Accuracy of DFT computed oxygen-vacancy formation energies and high-throughput search of solar thermochemical water-splitting compounds

Bianca Baldassarri, Jiangang He, Xin Qian, Emanuela Mastronardo, Sean Griesemer, Sossina M. Haile, and Christopher Wolverton

Phys. Rev. Materials 7, 065403 (2023) - Published 7 June, 2023

The computation of the oxygen vacancy formation energy using density functional theory is a critical factor in applications like solar thermochemical hydrogen production. However, when we calculate it using structures that are dynamically unstable, results in artificially reduced values and lack of convergence with cell size. By comparing the calculated values with experimental data, the authors can clearly see the importance of using dynamically stable structures for accurate calculations. This comparison also validates the reliability of density functional theory calculations. Furthermore, using a high-throughput approach, the authors perform such calculations to identify new candidates for solar thermochemical hydrogen production among ABO $_{3}$ perovskite materials, demonstrating the striong influence of B-site cations on the oxygen vacancy formation energy.

EDITORS' SUGGESTION

Physical vapor deposition of Yb-doped $CsPb {Cl}_{3}$ thin films for quantum cutting

Iver J. Cleveland, Minh N. Tran, Suryansh Kabra, Kajini Sandrakumar, Haripriya Kannan, Ayaskanta Sahu, and Eray S. Aydil

Phys. Rev. Materials 7, 065404 (2023) - Published 7 June, 2023

Ytterbium-doped CsPbCl $_{3}$ emerges as the primary contender for a quantum cutting coating on silicon solar cells, aiming to enhance both their efficiencies and durability. This is accomplished by converting each incident ultraviolet and blue photon with energies greater than 2.5 eV into two 1.25 eV near-infrared red photons. The potential of this approach lies in the possibility of surpassing the Quessier limit, thereby augmenting the efficiencies of silicon solar cells. While thin films produced through colloidal synthesis and nanocrystal dispersions have demonstrated photoluminescence quantum yields nearing 200%, there has been a growing interest in employing physical vapor deposition as a large-area scalable method due to sub-band gap absorption exhibited by colloidal films. In the present study, the authors made an intriguing discovery regarding the significant influence of post-deposition annealing environment and protocols on the near-infrared photoluminescence quantum yields in Yb-doped halide perovskite films that demonstrate the downconversion of ultraviolet and blue light through quantum cutting.

LETTERS

Two-dimensional materials

LETTER

New coercivities and Curie temperatures emerged in van der Waals homostructures of ${Fe}_{3} {GeTe}_{2}$

Shanchuan Liang, Jierui Liang, Jimmy C. Kotsakidis, Hasitha Suriya Arachchige, David Mandrus, Adam L. Friedman, and Cheng Gong

Phys. Rev. Materials 7, L061001 (2023) - Published 7 June, 2023

Semiconducting materials

LETTER

Anisotropic excitonic photocurrent in $β − {Ga}_{2} O_{3}$

Darpan Verma, Md Mohsinur Rahman Adnan, Sushovan Dhara, Chris Sturm, Siddharth Rajan, and Roberto C. Myers

Phys. Rev. Materials 7, L061601 (2023) - Published 23 June, 2023

Nanomaterials

LETTER

Solving the electronic structure problem for over 100 000 atoms in real space

Mehmet Dogan, Kai-Hsin Liou, and James R. Chelikowsky

Phys. Rev. Materials 7, L063001 (2023) - Published 20 June, 2023

Materials for Quantum Technologies

LETTER

Stress-induced structural changes in superconducting Nb thin films

Jaeyel Lee, Zuhawn Sung, Akshay A. Murthy, Anna Grassellino, Alex Romanenko, Nathan S. Sitaraman, and Tomás A. Arias

Phys. Rev. Materials 7, L063201 (2023) - Published 27 June, 2023

ARTICLES

Crystal growth, crystallization, and kinetics

Quantum paramagnetism in a non-Kramers rare-earth oxide: Monoclinic $\Pr_{2} {Ti}_{2} O_{7}$

Huiyuan Man, Alireza Ghasemi, Moein Adnani, Maxime A. Siegler, Elaf A. Anber, Yufan Li, Chia-Ling Chien, Mitra L. Taheri, Ching-Wu Chu, Collin L. Broholm, and Seyed M. Koohpayeh

Phys. Rev. Materials 7, 063401 (2023) - Published 16 June, 2023

Direct atomic-scale observation of thermally driven grain-boundary migration associated with triple-junction motion

Khakimjon Saidov, Ivan Erofeev, Hongwei Yan, Zainul Aabdin, and Utkur Mirsaidov

Phys. Rev. Materials 7, 063402 (2023) - Published 20 June, 2023

Stochastic model and kinetic Monte Carlo simulation of solute interactions with stationary and moving grain boundaries. I. Model formulation and application to one-dimensional systems

Y. Mishin

Phys. Rev. Materials 7, 063403 (2023) - Published 29 June, 2023

Stochastic model and kinetic Monte Carlo simulation of solute interactions with stationary and moving grain boundaries. II. Application to two-dimensional systems

Y. Mishin

Phys. Rev. Materials 7, 063404 (2023) - Published 29 June, 2023

Structural and mechanical properties

Yielding in multicomponent metallic glasses: Universal signatures of elastic modulus heterogeneities

Kamran Karimi, Mikko J. Alava, and Stefanos Papanikolaou

Phys. Rev. Materials 7, 063601 (2023) - Published 1 June, 2023

Structural and electronic properties of $U_{4} O_{9}$ from ab initio and empirical potential calculations

Jean-Paul Crocombette, Orane Barbour, and Fabien Bruneval

Phys. Rev. Materials 7, 063602 (2023) - Published 22 June, 2023

Structural and magnetic phase transitions in ${Fe}_{3} Ge$ : A neutron diffraction study

Anatoly M. Balagurov, Nataliya Yu. Samoylova, Sergey V. Sumnikov, Valeria V. Palacheva, and Igor S. Golovin

Phys. Rev. Materials 7, 063603 (2023) - Published 23 June, 2023

Segregation to $α_{2} / γ$ interfaces in TiAl alloys: A multiscale QM/MM study

D. Gehringer, L. Huber, J. Neugebauer, and D. Holec

Phys. Rev. Materials 7, 063604 (2023) - Published 23 June, 2023

Dynamic interaction between dislocations and obstacles in bcc iron based on atomic potentials derived using neural networks

Hideki Mori, Tomohito Tsuru, Masahiko Okumura, Daisuke Matsunaka, Yoshinori Shiihara, and Mitsuhiro Itakura

Phys. Rev. Materials 7, 063605 (2023) - Published 27 June, 2023

Mechanical properties of transparent sodium phosphosilicate glass-ceramics

Qi Zhang, Rasmus Christensen, Mikkel L. Bødker, Tao Du, Theany To, Francisco Muñoz, Mathieu Bauchy, and Morten M. Smedskjaer

Phys. Rev. Materials 7, 063606 (2023) - Published 30 June, 2023

Development of new methods for materials

Simulating high-entropy alloys at finite temperatures: An uncertainty-based approach

Andrew Novick, Quan Nguyen, Roman Garnett, Eric Toberer, and Vladan Stevanović

Phys. Rev. Materials 7, 063801 (2023) - Published 5 June, 2023

Hybrid functionals for periodic systems in the density functional tight-binding method

Tammo van der Heide, Bálint Aradi, Ben Hourahine, Thomas Frauenheim, and Thomas A. Niehaus

Phys. Rev. Materials 7, 063802 (2023) - Published 6 June, 2023

Interaction models and configurational entropies of binary MoTa and the MoNbTaW high entropy alloy

Andrew D. Kim and Michael Widom

Phys. Rev. Materials 7, 063803 (2023) - Published 6 June, 2023

Two-dimensional materials

Band structures and $Z_{2}$ invariants of two-dimensional transition metal dichalcogenide monolayers from fully relativistic Dirac-Kohn-Sham theory using Gaussian-type orbitals

Marius Kadek, Baokai Wang, Marc Joosten, Wei-Chi Chiu, Francois Mairesse, Michal Repisky, Kenneth Ruud, and Arun Bansil

Phys. Rev. Materials 7, 064001 (2023) - Published 2 June, 2023

Built-in electric field and strain tunable valley-related multiple topological phase transitions in $VSi X N_{4} (X = C, Si, Ge, Sn, Pb)$ monolayers

Ping Li, Xiao Yang, Qing-Song Jiang, Yin-Zhong Wu, and Wei Xun

Phys. Rev. Materials 7, 064002 (2023) - Published 7 June, 2023

Robustness of the intrinsic anomalous Hall effect in ${Fe}_{3} {GeTe}_{2}$ to a uniaxial strain

Mijin Lim, Byeonghyeon Choi, Minjae Ghim, Je-Geun Park, and Hyun-Woo Lee

Phys. Rev. Materials 7, 064003 (2023) - Published 12 June, 2023

Point defects in two-dimensional ${RuCl}_{3}$

Wenqi Yang, Linghan Zhu, Yan Lu, Erik Henriksen, and Li Yang

Phys. Rev. Materials 7, 064004 (2023) - Published 13 June, 2023

Observation of the metallic mosaic phase in $1 T − TaS_{2}$ at equilibrium

Björn Salzmann, Elina Hujala, Catherine Witteveen, Baptiste Hildebrand, Helmuth Berger, Fabian O. von Rohr, Christopher W. Nicholson, and Claude Monney

Phys. Rev. Materials 7, 064005 (2023) - Published 14 June, 2023

Quenching of low-energy optical absorption in bilayer $C_{3} N$ polytypes

Matteo Zanfrognini, Miki Bonacci, Fulvio Paleari, Elisa Molinari, Alice Ruini, Andrea Ferretti, Marilia J. Caldas, and Daniele Varsano

Phys. Rev. Materials 7, 064006 (2023) - Published 20 June, 2023

Role of electron correlation and disorder on the electronic structure of layered nickelate ${({La}_{0.5} {Sr}_{0.5})}_{2} {NiO}_{4}$

Sakshi Bansal, R. K. Maurya, Asif Ali, B. H. Reddy, and Ravi Shankar Singh

Phys. Rev. Materials 7, 064007 (2023) - Published 20 June, 2023

Pressure-tuned valence transition, insulator-metal transition in van der Waals antiferromagnet ${CrPS}_{3}$

Dipayan Sen and Tanusri Saha-Dasgupta

Phys. Rev. Materials 7, 064008 (2023) - Published 30 June, 2023

Topological and Dirac materials

EDITORS' SUGGESTION

${YbV}_{3} {Sb}_{4}$ and ${EuV}_{3} {Sb}_{4}$ vanadium-based kagome metals with ${Yb}^{2 +}$ and ${Eu}^{2 +}$ zigzag chains

Phys. Rev. Materials 7, 064201 (2023) - Published 7 June, 2023

Increased phase coherence length in a porous topological insulator

Alexander Nguyen, Golrokh Akhgar, David L. Cortie, Abdulhakim Bake, Zeljko Pastuovic, Weiyao Zhao, Chang Liu, Yi-Hsun Chen, Kiyonori Suzuki, Michael S. Fuhrer, Dimitrie Culcer, Alexander R. Hamilton, Mark T. Edmonds, and Julie Karel

Phys. Rev. Materials 7, 064202 (2023) - Published 15 June, 2023

Magnetic, ferroelectric, and multiferroic materials

Extreme sensitivity of the magnetic ground state to halide composition in ${FeCl}_{3 - x} {Br}_{x}$

Andrew Cole, Alenna Streeter, Adolfo O. Fumega, Xiaohan Yao, Zhi-Cheng Wang, Erxi Feng, Huibo Cao, Jose L. Lado, Stephen E. Nagler, and Fazel Tafti

Phys. Rev. Materials 7, 064401 (2023) - Published 2 June, 2023

Current-induced switching of thin film $α − {Fe}_{2} O_{3}$ devices imaged using a scanning single-spin microscope

Qiaochu Guo, Anthony D'Addario, Yang Cheng, Jeremy Kline, Isaiah Gray, Hil Fung Harry Cheung, Fengyuan Yang, Katja C. Nowack, and Gregory D. Fuchs

Phys. Rev. Materials 7, 064402 (2023) - Published 5 June, 2023

Combinatorial exploration of quantum spin liquid candidates in the herbertsmithite material family

Alex Hallett, Catalina Avarvarei, and John W. Harter

Phys. Rev. Materials 7, 064403 (2023) - Published 5 June, 2023

Cubic-type Heusler compound ${Mn}_{2} FeGa$ thin film with strain-induced large perpendicular magnetic anisotropy

Phillip David Bentley, Songtian Li, Keisuke Masuda, Yoshio Miura, Ye Du, Takaya Mitsui, Kosuke Fujiwara, Yasuhiro Kobayashi, Tengyu Guo, Guoqiang Yu, Chihiro Suzuki, Shunya Yamamoto, Fu Zheng, Yuya Sakuraba, and Seiji Sakai

Phys. Rev. Materials 7, 064404 (2023) - Published 9 June, 2023

From valence fluctuations to long-range magnetic order in ${EuPd}_{2} {({Si}_{1 - x} {Ge}_{x})}_{2}$ single crystals

Marius Peters, Kristin Kliemt, Michelle Ocker, Bernd Wolf, Pascal Puphal, Matthieu Le Tacon, Michael Merz, Michael Lang, and Cornelius Krellner

Phys. Rev. Materials 7, 064405 (2023) - Published 12 June, 2023

Coupling of magnetism, crystal lattice, and transport in EuCuP and EuCuAs

Andrew F. May, Eleanor M. Clements, Heda Zhang, Raphael P. Hermann, Jiaqiang Yan, and Michael A. McGuire

Phys. Rev. Materials 7, 064406 (2023) - Published 14 June, 2023

Texture-based ferroelectric hardening in ${Na}_{1 / 2} {Bi}_{1 / 2} Ti O_{3}$ -based piezoceramics

Daniel Bremecker, Andreas Wohninsland, Siegfried Teuber, K. V. Lalitha, Manuel Hinterstein, and Jürgen Rödel

Phys. Rev. Materials 7, 064407 (2023) - Published 16 June, 2023

Enhanced functional reversibility in lead-free ferroelectric material over long cycle pyroelectric energy conversion

Chenbo Zhang, Zeyuan Zhu, Ka Hung Chan, Ruhao Huang, and Xian Chen

Phys. Rev. Materials 7, 064408 (2023) - Published 28 June, 2023

Theoretical perspective on the modification of the magnetocrystalline anisotropy at molecule-cobalt interfaces

Anita Halder, Sumanta Bhandary, David D. O'Regan, Stefano Sanvito, and Andrea Droghetti

Phys. Rev. Materials 7, 064409 (2023) - Published 28 June, 2023

Semiconducting materials

First-principles insight in structure-property relationships of hexagonal Si and Ge polytypes

Martin Keller, Abderrezak Belabbes, Jürgen Furthmüller, Friedhelm Bechstedt, and Silvana Botti

Phys. Rev. Materials 7, 064601 (2023) - Published 8 June, 2023

Small polaron formation on the Nb-doped ${SrTiO}_{3}$ (001) surface

Florian Ellinger, Muhammad Shafiq, Iftikhar Ahmad, Michele Reticcioli, and Cesare Franchini

Phys. Rev. Materials 7, 064602 (2023) - Published 28 June, 2023

Surface reconstructions on bare and hydrogenated $β − {Ga}_{2} O_{3}$ surfaces: Implications for growth

Mengen Wang, Sai Mu, and Chris G. Van de Walle

Phys. Rev. Materials 7, 064603 (2023) - Published 29 June, 2023

Large cylindrical polaron in orthorhombic SnSe: A theoretical study

Bogdan Guster, Vasilii Vasilchenko, Maryam Azizi, Matteo Giantomassi, and Xavier Gonze

Phys. Rev. Materials 7, 064604 (2023) - Published 30 June, 2023

Superconducting materials

Doping evolution of superconductivity, charge order, and band topology in hole-doped topological kagome superconductors $Cs {(V_{1 - x} {Ti}_{x})}_{3} {Sb}_{5}$

Yixuan Liu, Yuan Wang, Yongqing Cai, Zhanyang Hao, Xiao-Ming Ma, Le Wang, Cai Liu, Jian Chen, Liang Zhou, Jinhua Wang, Shanmin Wang, Hongtao He, Yi Liu, Shengtao Cui, Bing Huang, Jianfeng Wang, Chaoyu Chen, and Jia-Wei Mei

Phys. Rev. Materials 7, 064801 (2023) - Published 1 June, 2023

Superconductivity of Ta-Hf and Ta-Zr alloys: Potential alloys for use in superconducting devices

Tomasz Klimczuk, Szymon Królak, and Robert J. Cava

Phys. Rev. Materials 7, 064802 (2023) - Published 13 June, 2023

FEATURED IN PHYSICS

Structure and equation of state of ${Bi}_{2} {Sr}_{2} {Ca}_{n - 1} {Cu}_{n} O_{2 n + 4 + δ}$ from x-ray diffraction to megabar pressures

Alexander C. Mark, Muhtar Ahart, Ravhi Kumar, Changyong Park, Yue Meng, Dmitry Popov, Liangzi Deng, Ching-Wu Chu, Juan Carlos Campuzano, and Russell J. Hemley

Phys. Rev. Materials 7, 064803 (2023) - Published 14 June, 2023

Experiments on a family of cuprate superconductors resolve discrepancies in previous work and elucidate why the critical temperature varies with pressure.

Physically explainable statistical learning of flat bands in stoichiometric materials from the periodic table

Xiuying Zhang, Yi-Ming Zhao, Zhigang Song, and Lei Shen

Phys. Rev. Materials 7, 064804 (2023) - Published 22 June, 2023

Other electronic materials

Intrinsic thermal conductivity of ZrC from low to ultrahigh temperatures: A critical revisit

Janak Tiwari and Tianli Feng

Phys. Rev. Materials 7, 065001 (2023) - Published 14 June, 2023

Coupling of magnetic phases at nickelate interfaces

C. Domínguez, J. Fowlie, A. B. Georgescu, B. Mundet, N. Jaouen, M. Viret, A. Suter, A. J. Millis, Z. Salman, T. Prokscha, M. Gibert, and J.-M. Triscone

Phys. Rev. Materials 7, 065002 (2023) - Published 27 June, 2023

Effect of organic electroactive crystallites in a dielectric matrix on the electrical properties of a polymer dielectric

Taein Lee, Yue Luo, Chuhong Wang, Abigail Park, Elmer Zapata-Mercado, Kalina Hristova, Timothy Mueller, William L. Wilson, Daniel H. Reich, and Howard E. Katz

Phys. Rev. Materials 7, 065003 (2023) - Published 30 June, 2023

Metamaterials, optical, photonic, and plasmonic materials

Electronic excitations in monoclinic hafnia as studied by spatially and momentum-resolved electron energy-loss spectroscopy and ab initio density functional theory calculations

Sz-Chian Liou, Guo-Jiun Shu, Vladimir P. Oleshko, Hwanhui Yun, Xiang-Lin Huang, Hsin-An Chen, and Wei-Tin Chen

Phys. Rev. Materials 7, 065201 (2023) - Published 7 June, 2023

Materials for energy harvesting, storage, and generation

Influence of the octahedral cation on the evolution of lattice phonons in metal halide double perovskites: Raman spectroscopic investigation of ${Cs}_{2} B^{'} B^{″} {Cl}_{6}$ ( $B^{'} = {Ag}_{1 - x} {Na}_{x}$ ; $B^{″} = {Bi}_{1 - x} {In}_{x}$ )

Athrey C. Dakshinamurthy and C. Sudakar

Phys. Rev. Materials 7, 065401 (2023) - Published 2 June, 2023

${}^{13}C$ NMR study of the electronic structure of lithiated graphite

Dylan C. Maxwell, Christopher A. O'Keefe, Chao Xu, and Clare P. Grey

Phys. Rev. Materials 7, 065402 (2023) - Published 5 June, 2023

EDITORS' SUGGESTION

Accuracy of DFT computed oxygen-vacancy formation energies and high-throughput search of solar thermochemical water-splitting compounds

Bianca Baldassarri, Jiangang He, Xin Qian, Emanuela Mastronardo, Sean Griesemer, Sossina M. Haile, and Christopher Wolverton

Phys. Rev. Materials 7, 065403 (2023) - Published 7 June, 2023

EDITORS' SUGGESTION

Physical vapor deposition of Yb-doped $CsPb {Cl}_{3}$ thin films for quantum cutting

Iver J. Cleveland, Minh N. Tran, Suryansh Kabra, Kajini Sandrakumar, Haripriya Kannan, Ayaskanta Sahu, and Eray S. Aydil

Phys. Rev. Materials 7, 065404 (2023) - Published 7 June, 2023

Tunable charge injection from graphene to halide perovskite induced by reversible ion segregation

Shanika Wanigasekara, Ghadah Alkhalifah, Bhupal Kattel, and Wai-Lun Chan

Phys. Rev. Materials 7, 065405 (2023) - Published 15 June, 2023

Sputter yield reduction and fluence stability of numerically optimized nanocolumnar tungsten surfaces

Christian Cupak, Alvaro Lopez-Cazalilla, Herbert Biber, Johannes Brötzner, Martina Fellinger, Florian Brandstätter, Paul S. Szabo, Andreas Mutzke, Fredric Granberg, Kai Nordlund, Raquel González-Arrabal, and Friedrich Aumayr

Phys. Rev. Materials 7, 065406 (2023) - Published 22 June, 2023

Soft, molecular, and amorphous materials

Asymmetries in triboelectric charging: Generalizing mosaic models to different-material samples and sliding contacts

Galien Grosjean and Scott Waitukaitis

Phys. Rev. Materials 7, 065601 (2023) - Published 13 June, 2023

Deciphering the hierarchical structure of phosphate glasses using persistent homology with optimized input radii

Yongbao Xiao, Tao Du, Søren S. Sørensen, Zhimin Chen, Christophe A. N. Biscio, Lisbeth Fajstrup, Mathieu Bauchy, and Morten M. Smedskjaer

Phys. Rev. Materials 7, 065602 (2023) - Published 29 June, 2023

Materials for Quantum Technologies

Origin of surface and subband states at the InAs(111)A surface

Rajib Batabyal, Steffen Zelzer, Alec P. Romagosa, Derek Dardzinski, Fabiano Corsetti, Noa Marom, and Peter Krogstrup

Phys. Rev. Materials 7, 066201 (2023) - Published 20 June, 2023