Materials Science

Authors and titles for cond-mat.mtrl-sci in Mar 2022

[1]  arXiv:2203.00039 [pdf, other]

Title: Manipulating organic semiconductor morphology with visible light

Authors: Michael Korning Sorensen, Anders Skovbo Gertsen, Rocco Peter Fornari, Binbin Zhou, Peter Uhd Jepsen, Edoardo Stanzani, Shinhee Yun, Marcial Fernandez Castro, Matthias Schwartzkopf, Alexandros Koutsioubas, Piotr de Silva, Moises Espindola Rodriguez, Luise Theil Kuhn, Jens Wenzel Andreasen

Subjects: Materials Science (cond-mat.mtrl-sci); Chemical Physics (physics.chem-ph)

[2]  arXiv:2203.00044 [pdf, ps, other]

Title: Thermodynamic modeling of the Pd-Zn system with uncertainty quantification and its implication to tailor catalysts

Authors: Rushi Gong, Shun-Li Shang, Hui Sun, Michael J. Janik, Zi-Kui Liu

Comments: 12 figures

Journal-ref: Calphad 2022

Subjects: Materials Science (cond-mat.mtrl-sci)

[3]  arXiv:2203.00079 [pdf, other]

Title: Direct observation of discommensurate charge density wave modulation in the quasi-1D Weyl semimetal candidate NbTe$_4$

Authors: J. A. Galvis, A. Fang, D. Jimenez-Guerrero, J. Rojas-Castillo, J. Casas, O. Herrera, A. C. Garcia-Castro, E. Bousquet, I. R. Fisher, A. Kapitulnik, P. Giraldo-Gallo

Comments: 9 pages, 8 figures (5 in main, 3 in appendix)

Journal-ref: Phys. Rev. B 107, 045120 (2023)

Subjects: Materials Science (cond-mat.mtrl-sci); Mesoscale and Nanoscale Physics (cond-mat.mes-hall); Other Condensed Matter (cond-mat.other); Strongly Correlated Electrons (cond-mat.str-el)

[4]  arXiv:2203.00114 [pdf, other]

Title: Tuning the Topological Band Gap of Bismuthene with Silicon-based Substrate

Authors: Nils Wittemeier, Pablo Ordejón, Zeila Zanolli

Subjects: Materials Science (cond-mat.mtrl-sci); Mesoscale and Nanoscale Physics (cond-mat.mes-hall)

[5]  arXiv:2203.00125 [pdf, other]

Title: Pervasive beyond room-temperature ferromagnetism in a doped van der Waals magnet: Ni doped Fe$_5$GeTe$_2$ with $T_{\text{C}}$ up to 478 K

Authors: Xiang Chen, Yu-Tsun Shao, Rui Chen, Sandhya Susarla, Tom Hogan, Yu He, Hongrui Zhang, Siqi Wang, Jie Yao, Peter Ercius, David A. Muller, Ramamoorthy Ramesh, Robert J. Birgeneau

Comments: Submitted on 06-Dec-2021; Now online

Subjects: Materials Science (cond-mat.mtrl-sci)

[6]  arXiv:2203.00127 [pdf, other]

Title: Refining perovskite structures to pair distribution function data using collective Glazer modes as a basis

Authors: Sandra Helen Skjærvø (1), Martin A. Karlsen (2), Riccardo Comin (3), Simon J. L. Billinge (1,4) ((1) Department of Applied Physics and Applied Mathematics, Columbia University, New York, NY, USA, (2) Department of Physics, Chemistry and Pharmacy, University of Southern Denmark, Odense M, Denmark, (3) Physics Department, Massachusetts Institute of Technology, Cambridge, MA, USA,(4) Condensed Matter Physics and Materials Science Department, Brookhaven National Laboratory, Upton, NY, USA)

Comments: 17 pages, 5 figures, 2 tables

Subjects: Materials Science (cond-mat.mtrl-sci)

[7]  arXiv:2203.00272 [pdf, ps, other]

Title: Gas Adsorption and Diffusion Behaviors in Interfacial Systems Composed of a Polymer of Intrinsic Microporosity and Amorphous Silica: A Molecular Simulation Study

Authors: Yuta Yoshimoto, Yuiko Tomita, Kohei Sato, Shiori Higashi, Masafumi Yamato, Shu Takagi, Hiroyoshi Kawakami, Ikuya Kinefuchi

Comments: 65 pages, 13 figures

Subjects: Materials Science (cond-mat.mtrl-sci)

[8]  arXiv:2203.00293 [pdf, other]

Title: Ultrafast enhancement of interfacial exchange coupling in ferromagnetic bilayer

Authors: X. Liu, H. C. Yuan, P. Liu, J. Y. Shi, H. L. Wang, S. H. Nie, F. Jin, Z. Zheng, X. Z. Yu, J. H. Zhao, H. B. Zhao, G. Lüpke

Subjects: Materials Science (cond-mat.mtrl-sci); Strongly Correlated Electrons (cond-mat.str-el); Applied Physics (physics.app-ph)

[9]  arXiv:2203.00310 [pdf, other]

Title: Microscopic modelling of exciton-polariton diffusion coefficients in atomically thin semiconductors

Authors: Beatriz Ferreira, Roberto Rosati, Ermin Malic

Comments: 10 pages, 4 figures

Subjects: Materials Science (cond-mat.mtrl-sci)

[10]  arXiv:2203.00359 [pdf, other]

Title: Low Born effective Charges, High Covalency and Strong Optical Activity in $X_3^{2+}$Bi$^{3-}$N$^{3-}$ ($X$=Ca,Sr,Ba) $inverse$-perovskites

Authors: Jasmine Wakini, Carolyne Songa, Stephen Chege, Felix O. Saouma, Elica Wabululu, P.W.O Nyawere, Victor Odari, James Sifuna, George S. Manyali

Subjects: Materials Science (cond-mat.mtrl-sci)

[11]  arXiv:2203.00393 [pdf, other]

Title: Deep Potentials for Materials Science

Authors: Tongqi Wen, Linfeng Zhang, Han Wang, Weinan E, David J. Srolovitz

Subjects: Materials Science (cond-mat.mtrl-sci); Computational Physics (physics.comp-ph)

[12]  arXiv:2203.00401 [pdf, other]

Title: Dynamical tilting in halide perovskites

Authors: Donat J. Adams, Sergey V. Churakov

Subjects: Materials Science (cond-mat.mtrl-sci)

[13]  arXiv:2203.00464 [pdf, ps, other]

Title: Controlled doping of electrocatalysts through engineering impurities

Authors: Se-Ho Kim, Su-Hyun Yoo, Sangyong Shin, Ayman A. El-Zoka, Olga Kasian, Joohyun Lim, Jiwon Jeong, Christina Scheu, Joerg Neugebauer, Hyunjoo Lee, Mira Todorova, Baptiste Gault

Subjects: Materials Science (cond-mat.mtrl-sci)

[14]  arXiv:2203.00536 [pdf, other]

Title: Thermal topological phase transition in SnTe from \emph{ab-initio} calculations

Authors: Pablo Aguado-Puente, Piotr Chudzinski

Comments: 7 pages, 5 figures, 1 table

Journal-ref: Phys. Rev. B 106, L081103 (2022)

Subjects: Materials Science (cond-mat.mtrl-sci); Mathematical Physics (math-ph)

[15]  arXiv:2203.00568 [pdf, other]

Title: Unified ab initio description of Fröhlich electron-phonon interactions in two-dimensional and three-dimensional materials

Authors: Weng Hong Sio, Feliciano Giustino

Comments: 17 pages, 6 figures

Subjects: Materials Science (cond-mat.mtrl-sci)

[16]  arXiv:2203.00581 [pdf, ps, other]

Title: Resolving structural changes and symmetry lowering in spinel FeCr2S4

Authors: Donald M. Evans, Ola G. Grendal, Lilian Prodan, Maximilian Winkler, Noah Winterhalter-Stocker, Philipp Gegenwart, Somnath Ghara, Joachim Deisenhofer, István Kézsmárki, Vladimir Tsurkan

Comments: 10 pages, 6 figures

Subjects: Materials Science (cond-mat.mtrl-sci)

[17]  arXiv:2203.00593 [pdf, other]

Title: Emergence of local geometric laws of step flow in homoepitaxial growth

Authors: Ian Johnson, Dionisios Margetis

Comments: 20 pages, 6 figures

Journal-ref: Phys. Rev. E 105, 034802 (2022)

Subjects: Materials Science (cond-mat.mtrl-sci); Mathematical Physics (math-ph); Analysis of PDEs (math.AP)

[18]  arXiv:2203.00622 [pdf, ps, other]

Title: Descriptor for slip-induced crack-blunting in refractory ceramics

Authors: D.G. Sangiovanni, A. Kraych, M. Mrovec, J. Salamania, M. Oden, F. Tasnadi, I.A. Abrikosov

Subjects: Materials Science (cond-mat.mtrl-sci)

[19]  arXiv:2203.00640 [pdf, other]

Title: Impact of chemical disorder on magnetic exchange interactions in L1$_0$-FeNi (tetrataenite)

Authors: Ankit Izardar, Claude Ederer

Subjects: Materials Science (cond-mat.mtrl-sci)

[20]  arXiv:2203.00675 [pdf, ps, other]

Title: Visualizing the out-of-plane electronic dispersions in an intercalated transition metal dichalcogenide

Authors: Xian P. Yang, Harrison LaBollita, Zi-Jia Cheng, Hari Bhandari, Tyler A. Cochran, Jia-Xin Yin, Md. Shafayat Hossain, Ilya Belopolski, Qi Zhang, Yuxiao Jiang, Nana Shumiya, Daniel Multer, Maksim Liskevich, Dmitry A. Usanov, Yanliu Dang, Vladimir N. Strocov, Albert V. Davydov, Nirmal J. Ghimire, Antia S. Botana, M. Zahid Hasan

Comments: Accepted by Physical Review B

Subjects: Materials Science (cond-mat.mtrl-sci); Strongly Correlated Electrons (cond-mat.str-el)

[21]  arXiv:2203.00760 [pdf, other]

Title: Towards quantitative inference of nanoscale defects in irradiated metals and alloys

Authors: Charles A. Hirst, Cody A. Dennett

Comments: 10 pages, 2 figures

Subjects: Materials Science (cond-mat.mtrl-sci)

[22]  arXiv:2203.00794 [pdf, other]

Title: Comparison of the canonical transformation and energy functional formalisms for ab initio calculations of self-localized polarons

Authors: Yao Luo, Benjamin K. Chang, Marco Bernardi

Comments: 14 pages, 3 figures

Subjects: Materials Science (cond-mat.mtrl-sci)

[23]  arXiv:2203.00814 [pdf, other]

Title: Stacking Faults Assist Lithium-Ion Conduction in a Halide-Based Superionic Conductor

Authors: Elias Sebti, Hayden A. Evans, Hengning Chen, Peter M. Richardson, Kelly M. White, Raynald Giovine, Krishna Prasad Koirala, Yaobin Xu, Eliovardo Gonzalez-Correa, Chongmin Wang, Craig M. Brown, Anthony K. Cheetham, Pieremanuele Canepa, Raphaële J. Clément

Subjects: Materials Science (cond-mat.mtrl-sci)

[24]  arXiv:2203.00817 [pdf, ps, other]

Title: Polaronic Conductivity in Cr$_2$Ge$_2$Te$_6$ Single Crystals

Authors: Yu Liu, Myung-Geun Han, Yongbin Lee, Michael O. Ogunbunmi, Qianheng Du, Christie Nelson, Zhixiang Hu, Eli Stavitski, David Graf, Klaus Attenkofer, Svilen Bobev, Liqin Ke, Yimei Zhu, C. Petrovic

Journal-ref: Advanced Functional Materials 32, 2105111 (2022)

Subjects: Materials Science (cond-mat.mtrl-sci); Strongly Correlated Electrons (cond-mat.str-el)

[25]  arXiv:2203.00818 [pdf, ps, other]

Title: Emergence of insulating ferrimagnetism and perpendicular magnetic anisotropy in 3d-5d perovskite oxide composite films for insulator spintronic

Authors: Zeliang Ren, Bin Lao, Xuan Zheng, Lei Liao, Zengxing Lu, Sheng Li, Yongjie Yang, Bingshan Cao, Lijie Wen, Kenan Zhao, Lifen Wang, Xuedong Bai, Xianfeng Hao, Zhaoliang Liao, Zhiming Wang, Run-Wei Li

Subjects: Materials Science (cond-mat.mtrl-sci)

[26]  arXiv:2203.00866 [pdf, other]

Title: Proper usage of Scherrer's and Guinier's formulas in X-ray analysis of size distribution in systems of monocrystalline CeO2 nanoparticles

Authors: Adriana Valério, Fabiane J. Trindade, Rafaela F. S. Penacchio, Bria C. Ramos, Sérgio Damasceno, Maurício B. Estradiote, Cristiane B. Rodella, André S. Ferlauto, Stefan W. Kycia, Sérgio L. Morelhão

Comments: 24 pages (16 of main text and 8 of appendix), 18 figures

Subjects: Materials Science (cond-mat.mtrl-sci)

[27]  arXiv:2203.00884 [pdf, ps, other]

Title: Strong and tunable magnetoelectric coupling in 2D trilayer heterostructures

Authors: Xin Jin, Andrew O'Hara, Yu-Yang Zhang, Shixuan Du, Sokrates T. Pantelides

Subjects: Materials Science (cond-mat.mtrl-sci)

[28]  arXiv:2203.00976 [pdf, ps, other]

Title: Three-dimensional Printing of Mycelium Hydrogels into Living Complex Materials

Authors: Silvan Gantenbein, Emanuele Colucci, Julian Käch, Etienne Trachsel, Fergal B. Coulter, Patrick A. Rühs, Kunal Masania, André R. Studart

Subjects: Materials Science (cond-mat.mtrl-sci); Soft Condensed Matter (cond-mat.soft)

[29]  arXiv:2203.00985 [pdf, other]

Title: Boron nitride on SiC(0001)

Authors: You-Ron Lin, Markus Franke, Shayan Parhizkar, Miriam Raths, Victor Wen-zhe Yu, Tien-Lin Lee, Serguei Soubatch, Volker Blum, F. Stefan Tautz, Christian Kumpf, François C. Bocquet

Journal-ref: Phys. Rev. Materials, 6, 064002 (2022)

Subjects: Materials Science (cond-mat.mtrl-sci)

[30]  arXiv:2203.01002 [pdf, ps, other]

Title: Accurate and efficient band-gap predictions for metal halide perovskites at finite temperature

Authors: Haiyuan Wang, Alexey Tal, Thomas Bischoff, Patrick Gono, Alfredo Pasquarello

Comments: 40 pages, 9 figures

Journal-ref: npj Comput. Mater., 8, 237 (2022)

Subjects: Materials Science (cond-mat.mtrl-sci); Computational Physics (physics.comp-ph)

[31]  arXiv:2203.01117 [pdf, ps, other]

Title: Machine-learning interatomic potential for molecular dynamics simulation of ferroelectric KNbO3 perovskite

Authors: Hao-Cheng Thong, XiaoYang Wang, Han Wang, Linfeng Zhang, Ke Wang, Ben Xu

Subjects: Materials Science (cond-mat.mtrl-sci)

[32]  arXiv:2203.01144 [pdf, ps, other]

Title: Electrically pumped polarized exciton-polaritons in a halide perovskite microcavity

Authors: Tingting Wang, Zhihao Zang, Yuchen Gao, Chao Lyu, Kai Peng, Kenji Watanabe, Takashi Taniguchi, Xiaoze Liu, Wei Bao, Yu Ye

Comments: 13 pages, 4 figures

Subjects: Materials Science (cond-mat.mtrl-sci)

[33]  arXiv:2203.01172 [pdf, other]

Title: Thermodynamical and topological properties of metastable Fe3Sn

Authors: Ilias Samathrakis, Chen Shen, Kun Hu, Harish K. Singh, Nuno Fortunato, Huashan Liu, Oliver Gutfleisch, Hongbin Zhang

Subjects: Materials Science (cond-mat.mtrl-sci)

[34]  arXiv:2203.01244 [pdf, other]

Title: The Physical Significance of Imaginary Phonon Modes in Crystals

Authors: Ioanna Pallikara, Prakriti Kayastha, Jonathan M. Skelton, Lucy D. Whalley

Subjects: Materials Science (cond-mat.mtrl-sci)

[35]  arXiv:2203.01262 [pdf, other]

Title: Viscosity in water from first-principles and deep-neural-network simulations

Authors: Cesare Malosso, Linfeng Zhang, Roberto Car, Stefano Baroni, Davide Tisi

Journal-ref: npj Comput Mater 8, 139 (2022)

Subjects: Materials Science (cond-mat.mtrl-sci); Disordered Systems and Neural Networks (cond-mat.dis-nn); Soft Condensed Matter (cond-mat.soft)

[36]  arXiv:2203.01283 [pdf, ps, other]

Title: Cesium-involved electron transfer and electron-electron interaction in high-pressure metallic CsPbI3

Authors: Feng Ke, Jiejuan Yan, Shanyuan Niu, Jiajia Wen, Ketao Yin, Nathan R. Wolf, Yan-Kai Tzeng, Hemamala I. Karunadasa, Young S. Lee, Wendy L. Mao, Yu Lin

Comments: 23 pages, 4 figures

Subjects: Materials Science (cond-mat.mtrl-sci)

[37]  arXiv:2203.01353 [pdf, other]

Title: Machine-learned model Hamiltonian and strength of spin-orbit interaction in strained Mg2X (X = Si, Ge, Sn, Pb)

Authors: Mohammad Alidoust, Erling Rothmund, Jaakko Akola

Comments: 16 pages, 7 figures, 4 tables, Accepted for publication

Journal-ref: J. Phys.: Condens. Matter 34, 365701 (2022)

Subjects: Materials Science (cond-mat.mtrl-sci); Mesoscale and Nanoscale Physics (cond-mat.mes-hall); Applied Physics (physics.app-ph); Computational Physics (physics.comp-ph); Quantum Physics (quant-ph)

[38]  arXiv:2203.01376 [pdf, other]

Title: Homogeneous ice nucleation in an ab initio machine learning model of water

Authors: Pablo M. Piaggi, Jack Weis, Athanassios Z. Panagiotopoulos, Pablo G. Debenedetti, Roberto Car

Comments: 20 pages, 5 figures

Journal-ref: Proc. Natl. Acad. Sci. 2021, 119 (33) e2207294119

Subjects: Materials Science (cond-mat.mtrl-sci); Chemical Physics (physics.chem-ph); Computational Physics (physics.comp-ph)

[39]  arXiv:2203.01393 [pdf, other]

Title: The role of band matching in the proximity effect between a superconductor and a normal metal

Authors: Loic Mougel, Patrick M. Buhl, Qili Li, Anika Müller, Hung-Hsiang Yang, Matthieu Verstraete, Pascal Simon, Bertrand Dupé, Wulf Wulfhekel

Subjects: Materials Science (cond-mat.mtrl-sci); Superconductivity (cond-mat.supr-con)

[40]  arXiv:2203.01476 [pdf, ps, other]

Title: Identification of active slip systems in polycrystals by Slip Trace -- Modified Lattice Rotation Analysis (ST-MLRA)

Authors: Biaobiao Yang, Chenying Shi, Ruilin Lai, Dongfeng Shi, Dikai Guan, Gaoming Zhu, Yujie Cui, Guoqiang Xie, Yunping Li, Akihiko Chiba, Javier LLorca

Journal-ref: Scripta Materialia 214, 114648, 2022

Subjects: Materials Science (cond-mat.mtrl-sci)

[41]  arXiv:2203.01558 [pdf, other]

Title: Symmetry-protected Dirac nodal lines and large spin Hall effect in $\mathbf{V_6Sb_4}$ with kagome bilayer

Authors: Y. Yang, R. Wang, M.-Z. Shi, Z. Wang, Z.Xiang, X.-H. Chen

Comments: 6 Pages, and 4 figures

Subjects: Materials Science (cond-mat.mtrl-sci); Superconductivity (cond-mat.supr-con)

[42]  arXiv:2203.01569 [pdf, other]

Title: First-principles calculations of the surface states of doped and alloyed topological materials via band unfolding method

Authors: Zujian Dai, Gan Jin, Lixin He

Subjects: Materials Science (cond-mat.mtrl-sci)

[43]  arXiv:2203.01658 [pdf, other]

Title: Magnetism on the stretched diamond lattice in lanthanide orthotantalates

Authors: Nicola D. Kelly, Lei Yuan, Rosalyn L. Pearson, Emmanuelle Suard, Inés Puente Orench, Siân E. Dutton

Subjects: Materials Science (cond-mat.mtrl-sci); Strongly Correlated Electrons (cond-mat.str-el)

[44]  arXiv:2203.01679 [pdf, other]

Title: 'Guided' Fractures in Graphene Mechanical Diode-like Structures

Authors: Levi C. Felix, Douglas S. Galvao

Subjects: Materials Science (cond-mat.mtrl-sci)

[45]  arXiv:2203.01737 [pdf, ps, other]

Title: Confinement Highlights the Different Electrical Transport Mechanisms Prevailing in Conducting Polymers

Authors: Sukanya Das, Anil Kumar, K. S. Narayan

Comments: 19 pages manuscript 12 pages supplementary materials

Journal-ref: Physical Review MATERIALS 6, 025602 (2022)

Subjects: Materials Science (cond-mat.mtrl-sci)

[46]  arXiv:2203.01772 [pdf, ps, other]

Title: Direct observation of local antiferroelectricity induced phonon softening at a SrTiO3 defect

Authors: Bo Han, Ruochen Shi, Huining Peng, Yingjie Lv, Ruishi Qi, Yuehui Li, Jingmin Zhang, Jinlong Du, Pu Yu, Peng Gao

Subjects: Materials Science (cond-mat.mtrl-sci)

[47]  arXiv:2203.01775 [pdf, ps, other]

Title: Achieving high-temperature ferromagnetism by means of magnetic ions dimerization

Authors: Panjun Feng, Shuo Zhang, Dapeng Liu, Miao Gao, Fengjie Ma, Xun-Wang Yan, Z. Y. Xie

Comments: Journal of Physical Chemistry C Cite This: this https URL

Subjects: Materials Science (cond-mat.mtrl-sci); Computational Physics (physics.comp-ph)

[48]  arXiv:2203.01833 [pdf, ps, other]

Title: Photothermally induced, reversible phase transition in methylammonium lead triiodide

Authors: Shunran Li, Zhenghong Dai, Conrad A. Kocoj, Eric I. Altman, Nitin P. Padture, Peijun Guo

Subjects: Materials Science (cond-mat.mtrl-sci); Applied Physics (physics.app-ph)

[49]  arXiv:2203.02122 [pdf, ps, other]

Title: Two-dimensional ionic crystals: The cases of IA-VII alkali halides and IA-IB CsAu

Authors: Shota Ono

Comments: 11 pages, 8 figures

Subjects: Materials Science (cond-mat.mtrl-sci); Mesoscale and Nanoscale Physics (cond-mat.mes-hall)

[50]  arXiv:2203.02136 [pdf, ps, other]

Title: Dynamical Control of Interlayer Excitons and Trions in WSe$_2$/Mo$_{0.5}$W$_{0.5}$Se$_2$ Heterobilayer via Tunable Near-Field Cavity

Authors: Yeonjeong Koo, Hyeongwoo Lee, Tatiana Ivanova, Ali Kefayati, Vasili Perebeinos, Ekaterina Khestanova, Vasily Kravtsov, Kyoung-Duck Park

Subjects: Materials Science (cond-mat.mtrl-sci)