Volume 3, Issue 12

December 2019

Browse Issues:

HIGHLIGHTED ARTICLES

EDITORS' SUGGESTION

RAPID COMMUNICATION

Measurement of $f$ orbital hybridization in rare earths through electric dipole-octupole interference in x-ray absorption spectroscopy

Amélie Juhin, Stephen P. Collins, Yves Joly, Maria Diaz-Lopez, Kristina Kvashnina, Pieter Glatzel, Christian Brouder, and Frank de Groot

Phys. Rev. Materials 3, 120801(R) (2019) - Published 9 December, 2019

Hybridization between $f$ and $p$ orbitals is relevant in many applications of rare-earth materials (catalysis, magnetism, nuclear industry) and in fundamental research (Kondo and heavy fermion systems). The authors investigated the ground state mixing between $f$ and $p$ orbitals in rare earths using high resolution x-ray absorption spectroscopy with linearly polarized x-rays, through the interference between electric dipole (ΔL=1) and octupole (ΔL=3) transitions. The $f - p$ hybridization was quantified by an hexadecapole moment using a sum rule. This approach has been put to the test on Gadolinium Gallium Garnet where $4 f$ states are expected to be localized.

RAPID COMMUNICATIONS

Development of new methods for materials

EDITORS' SUGGESTION

RAPID COMMUNICATION

Measurement of $f$ orbital hybridization in rare earths through electric dipole-octupole interference in x-ray absorption spectroscopy

Amélie Juhin, Stephen P. Collins, Yves Joly, Maria Diaz-Lopez, Kristina Kvashnina, Pieter Glatzel, Christian Brouder, and Frank de Groot

Phys. Rev. Materials 3, 120801(R) (2019) - Published 9 December, 2019

Topological and Dirac materials

RAPID COMMUNICATION

Defects in $C d_{3} A s_{2}$ epilayers via molecular beam epitaxy and strategies for reducing them

A. D. Rice, K. Park, E. T. Hughes, K. Mukherjee, and K. Alberi

Phys. Rev. Materials 3, 121201(R) (2019) - Published 9 December, 2019

Magnetic, ferroelectric, and multiferroic materials

RAPID COMMUNICATION

Crystal structures and phase transitions of the van der Waals ferromagnet $V I_{3}$

P. Doležal, M. Kratochvílová, V. Holý, P. Čermák, V. Sechovský, M. Dušek, M. Míšek, T. Chakraborty, Y. Noda, Suhan Son, and Je-Geun Park

Phys. Rev. Materials 3, 121401(R) (2019) - Published 19 December, 2019

Semiconducting materials

RAPID COMMUNICATION

Quantum oscillations in diamond field-effect transistors with a $h$ -BN gate dielectric

Yosuke Sasama, Katsuyoshi Komatsu, Satoshi Moriyama, Masataka Imura, Shiori Sugiura, Taichi Terashima, Shinya Uji, Kenji Watanabe, Takashi Taniguchi, Takashi Uchihashi, and Yamaguchi Takahide

Phys. Rev. Materials 3, 121601(R) (2019) - Published 2 December, 2019

Materials for energy harvesting, storage, and generation

RAPID COMMUNICATION

Effect of chemical and hydrostatic pressure on the coupled magnetostructural transition of Ni-Mn-In Heusler alloys

P. Devi, C. Salazar Mejía, L. Caron, Sanjay Singh, M. Nicklas, and C. Felser

Phys. Rev. Materials 3, 122401(R) (2019) - Published 10 December, 2019

ARTICLES

Crystal growth, crystallization, and kinetics

Oxygen diffusion in oxide thin films grown on $SrTi O_{3}$

Christof W. Schneider, Max Döbeli, Christoph Richter, and Thomas Lippert

Phys. Rev. Materials 3, 123401 (2019) - Published 23 December, 2019

Structural and mechanical properties

Ab initio exploration of post-PPV transitions in low-pressure analogs of ${MgSiO}_{3}$

Koichiro Umemoto and Renata M. Wentzcovitch

Phys. Rev. Materials 3, 123601 (2019) - Published 3 December, 2019

Misorientation-dependent solute enrichment at interfaces and its contribution to defect formation mechanisms during laser additive manufacturing of superalloys

Avinash Hariharan, Lin Lu, Jeroen Risse, Aleksander Kostka, Baptiste Gault, Eric A. Jägle, and Dierk Raabe

Phys. Rev. Materials 3, 123602 (2019) - Published 20 December, 2019

Development of new methods for materials

Development of an analytical simulation framework for angle-resolved photoemission spectra

M. Feidt, S. Mathias, and M. Aeschlimann

Phys. Rev. Materials 3, 123801 (2019) - Published 6 December, 2019

Nonempirical hybrid functionals for band gaps of inorganic metal-halide perovskites

Thomas Bischoff, Julia Wiktor, Wei Chen, and Alfredo Pasquarello

Phys. Rev. Materials 3, 123802 (2019) - Published 16 December, 2019

Algorithm for characterizing the subcellular structures of nanometer-sized biological specimens in a solution using x-ray free-electron lasers

Jhih-Heng Yang, Ning-Jung Chen, YeuKuang Hwu, and Chien-Chun Chen

Phys. Rev. Materials 3, 123803 (2019) - Published 19 December, 2019

Two-dimensional materials

Corrugated graphene exposes the limits of a widely used ab initio van der Waals DFT functional

David A. Duncan, Nicolae Atodiresei, Simone Lisi, Phil J. Blowey, Vasile Caciuc, James Lawrence, Tien-Lin Lee, Maria Grazia Betti, Pardeep Kumar Thakur, Ada Della Pia, Stefan Blügel, Giovanni Costantini, and D. Phil Woodruff

Phys. Rev. Materials 3, 124001 (2019) - Published 4 December, 2019

Interlayer dielectric function of a type-II van der Waals semiconductor: The ${HfS}_{2} / {PtS}_{2}$ heterobilayer

Stefana Anais Colibaba, Sabine Körbel, Carlo Motta, Fedwa El-Mellouhi, and Stefano Sanvito

Phys. Rev. Materials 3, 124002 (2019) - Published 11 December, 2019

Lattice vibrations and electronic properties of GaSe nanosheets from first principles

Mousa Bejani, Olivia Pulci, Jamal Barvestani, Ali Soltani Vala, Friedhelm Bechstedt, and Elena Cannuccia

Phys. Rev. Materials 3, 124003 (2019) - Published 13 December, 2019

Group-IV monochalcogenide monolayers: Two-dimensional ferroelectrics with weak intralayer bonds and a phosphorenelike monolayer dissociation energy

Shiva P. Poudel, John W. Villanova, and Salvador Barraza-Lopez

Phys. Rev. Materials 3, 124004 (2019) - Published 23 December, 2019

Piezoresistance in ballistic graphene

Abhinaba Sinha, Abhishek Sharma, Ashwin Tulapurkar, V Ramgopal Rao, and Bhaskaran Muralidharan

Phys. Rev. Materials 3, 124005 (2019) - Published 30 December, 2019

Topological and Dirac materials

Surface superconductivity on Weyl semimetal induced by nonmagnetic and ferromagnetic tips

Jiawei Luo, Yanan Li, Jiachen Li, Tatsuki Hashimoto, Takuto Kawakami, Hong Lu, Shuang Jia, Masatoshi Sato, and Jian Wang

Phys. Rev. Materials 3, 124201 (2019) - Published 6 December, 2019

Toward durable Al-InSb hybrid heterostructures via epitaxy of 2ML interfacial InAs screening layers

C. Thomas, R. E. Diaz, J. H. Dycus, M. E. Salmon, R. E. Daniel, T. Wang, G. C. Gardner, and M. J. Manfra

Phys. Rev. Materials 3, 124202 (2019) - Published 10 December, 2019

Unusual valence state in the antiperovskites ${Sr}_{3} SnO$ and ${Sr}_{3} PbO$ revealed by x-ray photoelectron spectroscopy

D. Huang, H. Nakamura, K. Küster, A. Yaresko, D. Samal, N. B. M. Schröter, V. N. Strocov, U. Starke, and H. Takagi

Phys. Rev. Materials 3, 124203 (2019) - Published 12 December, 2019

Symmetry-enforced band crossings in trigonal materials: Accordion states and Weyl nodal lines

Y.-H. Chan, Berkay Kilic, Moritz M. Hirschmann, Ching-Kai Chiu, Leslie M. Schoop, Darshan G. Joshi, and Andreas P. Schnyder

Phys. Rev. Materials 3, 124204 (2019) - Published 23 December, 2019

Magnetic, ferroelectric, and multiferroic materials

Structural, magnetostatic, and magnetodynamic studies of Co/Mo-based uncompensated synthetic antiferromagnets

Piotr Ogrodnik, Jarosław Kanak, Maciej Czapkiewicz, Sławomir Ziętek, Aleksiej Pietruczik, Krzysztof Morawiec, Piotr Dłużewski, Krzysztof Dybko, Andrzej Wawro, and Tomasz Stobiecki

Phys. Rev. Materials 3, 124401 (2019) - Published 2 December, 2019

Magnetism and transport in transparent high-mobility ${BaSnO}_{3}$ films doped with La, Pr, Nd, and Gd

Urusa S. Alaan, Franklin J. Wong, Jeffrey J. Ditto, Alexander W. Robertson, Emily Lindgren, Abhinav Prakash, Greg Haugstad, Padraic Shafer, Alpha T. N'Diaye, David Johnson, Elke Arenholz, Bharat Jalan, Nigel D. Browning, and Yuri Suzuki

Phys. Rev. Materials 3, 124402 (2019) - Published 9 December, 2019

Single crystal growth and physical properties of dolerophanite single crystals

L. Zhao, C. Dalton, S.-C. Liao, Z. Hu, H.-J. Lin, C.-T. Chen, and A. C. Komarek

Phys. Rev. Materials 3, 124403 (2019) - Published 12 December, 2019

Room-temperature ferrimagnetism of anti-site-disordered $C a_{2} MnOs O_{6}$

Hai L. Feng (冯海), Madhav Prasad Ghimire, Zhiwei Hu, Sheng-Chieh Liao, Stefano Agrestini, Jie Chen, Yahua Yuan, Yoshitaka Matsushita, Yoshihiro Tsujimoto, Yoshio Katsuya, Masahiko Tanaka, Hong-Ji Lin, Chien-Te Chen, Shih-Chang Weng, Manuel Valvidares, Kai Chen, Francois Baudelet, Arata Tanaka, Martha Greenblatt, Liu Hao Tjeng, and Kazunari Yamaura

Phys. Rev. Materials 3, 124404 (2019) - Published 16 December, 2019

Multiferroic properties of melanothallite ${Cu}_{2} {OCl}_{2}$

H. Guo, L. Zhao, W. Schmidt, M. T. Fernández-Díaz, Ch. Becker, A. Melendez-Sans, W. Peng, M. Zbiri, P. Hansmann, and A. C. Komarek

Phys. Rev. Materials 3, 124405 (2019) - Published 16 December, 2019

Frustrated magnetism in the $J_{1} - J_{2}$ honeycomb lattice compounds $MgMn O_{3}$ and $ZnMn O_{3}$ synthesized via a metathesis reaction

Yuya Haraguchi, Kazuhiro Nawa, Chishiro Michioka, Hiroaki Ueda, Akira Matsuo, Koichi Kindo, Maxim Avdeev, Taku J. Sato, and Kazuyoshi Yoshimura

Phys. Rev. Materials 3, 124406 (2019) - Published 17 December, 2019

Imaging uncompensated moments and exchange-biased emergent ferromagnetism in FeRh thin films

Isaiah Gray, Gregory M. Stiehl, John T. Heron, Antonio B. Mei, Darrell G. Schlom, Ramamoorthy Ramesh, Daniel C. Ralph, and Gregory D. Fuchs

Phys. Rev. Materials 3, 124407 (2019) - Published 19 December, 2019

Magneto-optic response of the metallic antiferromagnet ${Fe}_{2} As$ to ultrafast temperature excursions

Kexin Yang, Kisung Kang, Zhu Diao, Arun Ramanathan, Manohar H. Karigerasi, Daniel P. Shoemaker, André Schleife, and David G. Cahill

Phys. Rev. Materials 3, 124408 (2019) - Published 23 December, 2019

Magnetic impurities as the origin of the variability in spin relaxation rates in Cu-based spin transport devices

J. D. Watts, L. O’Brien, J. S. Jeong, K. A. Mkhoyan, P. A. Crowell, and C. Leighton

Phys. Rev. Materials 3, 124409 (2019) - Published 23 December, 2019

Role of magnetism in the stability of the high-entropy alloy CoCrFeMnNi and its derivatives

Jakub Šebesta, Karel Carva, and Dominik Legut

Phys. Rev. Materials 3, 124410 (2019) - Published 23 December, 2019

Epitaxial growth and antiferromagnetism of Sn-substituted perovskite iridate $SrI r_{0.8} S n_{0.2} O_{3}$

Junyi Yang, Lin Hao, Qi Cui, Jiaqi Lin, Lukas Horak, Xuerong Liu, Lu Zhang, Huaixin Yang, Jenia Karapetrova, Jong-Woo Kim, Philip J. Ryan, Mark P. M. Dean, Jinguang Cheng, and Jian Liu

Phys. Rev. Materials 3, 124411 (2019) - Published 24 December, 2019

Activated layered magnetism from bulk TiN

Chiung-Yuan Lin, Szu-Wen Yang, Keng-Liang Ou, and Barbara A. Jones

Phys. Rev. Materials 3, 124412 (2019) - Published 24 December, 2019

Enhancement of magnetic properties in compressively strained ${PrVO}_{3}$ thin films

D. Kumar, A. Fouchet, A. David, A. Cheikh, T. S. Suraj, O. Copie, C. U. Jung, A. Pautrat, M. S. Ramachandra Rao, and W. Prellier

Phys. Rev. Materials 3, 124413 (2019) - Published 24 December, 2019

Structural, electronic, and magnetic properties of bulk and epitaxial ${LaCoO}_{3}$ through diffusion Monte Carlo

Kayahan Saritas, Jaron T. Krogel, Satoshi Okamoto, Ho Nyung Lee, and Fernando A. Reboredo

Phys. Rev. Materials 3, 124414 (2019) - Published 26 December, 2019

Ab initio design of quaternary Heusler compounds for reconfigurable magnetic tunnel diodes and transistors

T. Aull, E. Şaşıoğlu, I. V. Maznichenko, S. Ostanin, A. Ernst, I. Mertig, and I. Galanakis

Phys. Rev. Materials 3, 124415 (2019) - Published 30 December, 2019

Ultrathin regime growth of atomically flat multiferroic gallium ferrite films with perpendicular magnetic anisotropy

Suvidyakumar Homkar, Daniele Preziosi, Xavier Devaux, Corinne Bouillet, Johanna Nordlander, Morgan Trassin, François Roulland, Christophe Lefèvre, Gilles Versini, Sophie Barre, Cédric Leuvrey, Marc Lenertz, Manfred Fiebig, Geneviève Pourroy, and Nathalie Viart

Phys. Rev. Materials 3, 124416 (2019) - Published 30 December, 2019

Semiconducting materials

Pump-driven normal-to-excitonic insulator transition: Josephson oscillations and signatures of BEC-BCS crossover in time-resolved ARPES

E. Perfetto, D. Sangalli, A. Marini, and G. Stefanucci

Phys. Rev. Materials 3, 124601 (2019) - Published 16 December, 2019

Thermally induced metal-to-insulator transition in $Nb O_{2}$ thin films: Modulation of the transition temperature by epitaxial strain

Toyanath Joshi, Eli Cirino, Sophie A. Morley, and David Lederman

Phys. Rev. Materials 3, 124602 (2019) - Published 16 December, 2019

Mapping the surface phase diagram of GaAs(001) using droplet epitaxy

C. X. Zheng, K. Hannikainen, Y. R. Niu, J. Tersoff, D. Gomez, J. Pereiro, and D. E. Jesson

Phys. Rev. Materials 3, 124603 (2019) - Published 26 December, 2019

Electrical conductivity tensor of $β - {Ga}_{2} O_{3}$ analyzed by van der Pauw measurements: Inherent anisotropy, off-diagonal element, and the impact of grain boundaries

Christian Golz, Zbigniew Galazka, Jonas Lähnemann, Vanesa Hortelano, Fariba Hatami, W. Ted Masselink, and Oliver Bierwagen

Phys. Rev. Materials 3, 124604 (2019) - Published 27 December, 2019

Transition metal qubits in $4 H$ -silicon carbide: A correlated EPR and DFT study of the spin $S = 1$ vanadium $V^{3 +}$ center

H. J. von Bardeleben, S. A. Zargaleh, J. L. Cantin, W. B. Gao, T. Biktagirov, and U. Gerstmann

Phys. Rev. Materials 3, 124605 (2019) - Published 30 December, 2019

Dopability of divalent tin containing phosphates for $p$ -type transparent conductors

Tianshu Li, Yawen Li, M. Faizan, Haowei Peng, and Lijun Zhang

Phys. Rev. Materials 3, 124606 (2019) - Published 30 December, 2019

Superconducting materials

Strain-engineered interaction of quantum polar and superconducting phases

Chloe Herrera, Jonah Cerbin, Amani Jayakody, Kirsty Dunnett, Alexander V. Balatsky, and Ilya Sochnikov

Phys. Rev. Materials 3, 124801 (2019) - Published 26 December, 2019

Superconductivity induced by Mg deficiency in noncentrosymmetric phosphide ${Mg}_{2} {Rh}_{3} P$

Akira Iyo, Izumi Hase, Hiroshi Fujihisa, Yoshito Gotoh, Nao Takeshita, Shigeyuki Ishida, Hiroki Ninomiya, Yoshiyuki Yoshida, Hiroshi Eisaki, and Kenji Kawashima

Phys. Rev. Materials 3, 124802 (2019) - Published 26 December, 2019

Microwave Meissner screening properties of proximity-coupled topological-insulator / superconductor bilayers

Seokjin Bae, Seunghun Lee, Xiaohang Zhang, Ichiro Takeuchi, and Steven M. Anlage

Phys. Rev. Materials 3, 124803 (2019) - Published 30 December, 2019

Other electronic materials

Structure, chromium vacancies, and magnetism in a $C r_{12 - x} T e_{16}$ compound

Guixin Cao, Qiang Zhang, Matthias Frontzek, Weiwei Xie, Dongliang Gong, George E. Sterbinsky, and Rongying Jin

Phys. Rev. Materials 3, 125001 (2019) - Published 16 December, 2019

Introduction of spin centers in single crystals of $B a_{2} CaW O_{6 - δ}$

Mekhola Sinha, Tyler J. Pearson, Tim R. Reeder, Hector K. Vivanco, Danna E. Freedman, W. Adam Phelan, and Tyrel M. McQueen

Phys. Rev. Materials 3, 125002 (2019) - Published 18 December, 2019

Second-order charge-density-wave transition in single crystals of ${La}_{3} {Co}_{4} {Sn}_{13}$

Johannes Welsch, Sitaram Ramakrishnan, Claudio Eisele, Natalija van Well, Andreas Schönleber, Sander van Smaalen, Shidaling Matteppanavar, Arumugam Thamizhavel, Martin Tolkiehn, Carsten Paulmann, and Srinivasan Ramakrishnan

Phys. Rev. Materials 3, 125003 (2019) - Published 26 December, 2019

Materials for energy harvesting, storage, and generation

Impact of organic molecule rotation on the optoelectronic properties of hybrid halide perovskites

Qiaoling Xu, Alessandro Stroppa, Jian Lv, Xingang Zhao, Dongwen Yang, Koushik Biswas, and Lijun Zhang

Phys. Rev. Materials 3, 125401 (2019) - Published 3 December, 2019

High flexoelectric constants in Janus transition-metal dichalcogenides

Brahmanandam Javvaji, Bo He, Xiaoying Zhuang, and Harold S. Park

Phys. Rev. Materials 3, 125402 (2019) - Published 11 December, 2019

Time-resolved imaging of carrier transport in halide perovskite thin films and evidence for nondiffusive transport

Aravindan Sridharan, Nakita K. Noel, Hyeon Hwang, Soroush Hafezian, Barry P. Rand, and Stéphane Kéna-Cohen

Phys. Rev. Materials 3, 125403 (2019) - Published 16 December, 2019

$S b_{2} S e_{3} (100)$ : A strongly anisotropic surface

Roberta Totani, Fabian O. von Rohr, Jianzhou Zhao, Zbynek Novotny, Wolf-Dietrich Zabka, Alexey Soluyanov, and Jürg Osterwalder

Phys. Rev. Materials 3, 125404 (2019) - Published 19 December, 2019

Predicting copper gallium diselenide and band structure engineering through order-disordered transition

Wenjie Liu, Hanpu Liang, Yifeng Duan, and Zhigang Wu

Phys. Rev. Materials 3, 125405 (2019) - Published 24 December, 2019

Decoupled molecular and inorganic framework dynamics in ${CH}_{3} {NH}_{3} {PbCl}_{3}$

M. Songvilay, Zitian Wang, V. Garcia Sakai, T. Guidi, M. Bari, Z.-G. Ye, Guangyong Xu, K. L. Brown, P. M. Gehring, and C. Stock

Phys. Rev. Materials 3, 125406 (2019) - Published 30 December, 2019

Soft, molecular, and amorphous materials

Lattice vibrations of $γ$ - and $β$ -coronene from Raman microscopy and theory

Nicola Bannister, Jonathan Skelton, Gabriele Kociok-Köhn, Tim Batten, Enrico Da Como, and Simon Crampin

Phys. Rev. Materials 3, 125601 (2019) - Published 6 December, 2019

Microstructure evolution during near- $T_{g}$ annealing and its effect on shear banding in model alloys

Meng-Hao Yang, Bei Cai, Yang Sun, Feng Zhang, Yi-Fan Wang, Cai-Zhuang Wang, and Kai-Ming Ho

Phys. Rev. Materials 3, 125602 (2019) - Published 9 December, 2019

Dynamics in two-dimensional glassy systems of crowded Penrose kites

Yan-Wei Li, Zi-Qi Li, Zhang-Lin Hou, Thomas G. Mason, Kun Zhao, Zhao-Yan Sun, and Massimo Pica Ciamarra

Phys. Rev. Materials 3, 125603 (2019) - Published 16 December, 2019

Elasticity and thermal transport of commodity plastics

Céline Ruscher, Jörg Rottler, Charlotte E. Boott, Mark J. MacLachlan, and Debashish Mukherji

Phys. Rev. Materials 3, 125604 (2019) - Published 16 December, 2019

Materials for catalysis and electrochemistry

Ti interstitial flows giving rutile ${TiO}_{2}$ reoxidation process enhancement in (001) surface

Tom Ichibha, Anouar Benali, Kenta Hongo, and Ryo Maezono

Phys. Rev. Materials 3, 125801 (2019) - Published 2 December, 2019

Oxygen vacancy order-disorder transition at high temperature in Bi-Sr-Fe-based perovskite-type oxides

Yuto Tomura, Itaru Oikawa, and Hitoshi Takamura

Phys. Rev. Materials 3, 125802 (2019) - Published 2 December, 2019

Influence of crystalline order and defects on the absolute work functions and electron affinities of $Ti O_{2}$ - and SrO-terminated $n − SrTi O_{3} (001)$

Scott A. Chambers and Peter V. Sushko

Phys. Rev. Materials 3, 125803 (2019) - Published 23 December, 2019

Volume 3, Issue 12

HIGHLIGHTED ARTICLES

RAPID COMMUNICATIONS

Development of new methods for materials

Topological and Dirac materials

Magnetic, ferroelectric, and multiferroic materials

Semiconducting materials

Materials for energy harvesting, storage, and generation

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

Materials for energy harvesting, storage, and generation

Soft, molecular, and amorphous materials

Materials for catalysis and electrochemistry

Nanomaterials