Materials Science

Authors and titles for November 2024

[1] arXiv:2411.00099 [pdf, html, other]

Title: Tuning electronic and optical properties of 2D polymeric C$_{60}$ by stacking two layers

Dylan Shearsby, Jiaqi Wu, Dekun Yang, Bo Peng

Comments: 7 pages, 4 figures

Subjects: Materials Science (cond-mat.mtrl-sci); Applied Physics (physics.app-ph); Atomic and Molecular Clusters (physics.atm-clus); Chemical Physics (physics.chem-ph); Computational Physics (physics.comp-ph)

[2] arXiv:2411.00122 [pdf, other]

Title: Deciphering the Nanoscale Frictional Properties of Two-Dimensional SnSe and SnSe$_2$ with Lateral Force Microscopy

M. Ozdogan, T. Iken, D. Cakir, N. Oncel

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

[3] arXiv:2411.00177 [pdf, html, other]

Title: LLM4Mat-Bench: Benchmarking Large Language Models for Materials Property Prediction

Andre Niyongabo Rubungo, Kangming Li, Jason Hattrick-Simpers, Adji Bousso Dieng

Comments: Accepted at NeurIPS 2024-AI4Mat Workshop. The Benchmark and code can be found at: this https URL

Subjects: Materials Science (cond-mat.mtrl-sci); Computation and Language (cs.CL)

[4] arXiv:2411.00185 [pdf, html, other]

Title: Quantum chemical study of the influence of torsional deformation on the properties of chiral WXY (X, Y = S, Se) Janus-nanotubes

Ilia Mikhailov, Anton Domnin, Robert Evarestov

Comments: 9 pages, 9 figrues, 2 tables

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

[5] arXiv:2411.00305 [pdf, html, other]

Title: Room-temperature vacancy emission from the jog on edge dislocation in FCC nickel under glide force

Yifan Wang, Wu-Rong Jian, Wei Cai

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

[6] arXiv:2411.00436 [pdf, other]

Title: Modelling Silica using MACE-MP-0 Machine Learnt Interatomic Potentials

Jamal Abdul Nasir, Jingcheng Guan, Woongkyu Jee, Scott M. Woodley, Alexey A. Sokol, C. Richard A. Catlow, Alin Marin Elena

Comments: 21 pages, 7 figures

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

[7] arXiv:2411.00454 [pdf, other]

Title: Controlling electronic properties of hexagonal manganites through aliovalent doping and thermoatmospheric history

Didrik R. Småbråten, Frida H. Danmo, Nikolai H. Gaukås, Sathya P. Singh, Nikola Kanas, Dennis Meier, Kjell Wiik, Mari-Ann Einarsrud, Sverre M. Selbach

Comments: 6 figures

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

[8] arXiv:2411.00528 [pdf, other]

Title: Transverse Current Generation by Circularly Polarized Light in Terahertz-Biased Semiconductor

Tomohiro Fujimoto, Yuta Murotani, Tomohiro Tamaya, Takayuki Kurihara, Natsuki Kanda, Changsu Kim, Jun Yoshinobu, Hidefumi Akiyama, Takeo Kato, Ryusuke Matsunaga

Comments: 17 pages, 4 figures

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

[9] arXiv:2411.00536 [pdf, other]

Title: Two-dimensional MnBX monolayer as promising anode with record-high capacity and fast diffusion for Na-ion battery

Yue Kuai, Changcheng Chen, Pengfei Lu

Comments: 25 pages,7 figures,no publish

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

[10] arXiv:2411.00583 [pdf, html, other]

Title: Fragile altermagnetism and orbital disorder in Mott insulator LaTiO$_3$

I. V. Maznichenko, A. Ernst, D. Maryenko, V. K. Dugaev, E. Ya. Sherman, P. Buczek, S. S. P. Parkin, S. Ostanin

Comments: 6 pages, 7 figures

Journal-ref: Phys. Rev. Materials 8, 064403 (2024)

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

[11] arXiv:2411.00584 [pdf, other]

Title: Ising and regular solution models revisited for 2D open systems

Andriy Gusak, Serhii Abakumov

Comments: 18 pages, 7 figures

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

[12] arXiv:2411.00603 [pdf, other]

Title: The effect of formation temperature and flexo-chemical strains on the electrophysical properties of the molybdenum-disulfide-oxide nanoflakes

Oleksandr S. Pylypchuk, Victor V. Vainberg, Vladimir N. Poroshin, Anastasyia V. Terebilenko, Andrii S. Nikolenko, Vadym I. Popenko, Anatolyi S. Tolochko, Maryna V. Olenchuk, Oleksii Bezkrovnyi, Galina I. Dovbeshko, Tomash Sabov, Boris M. Romanyuk, Anna N. Morozovska, Sergey V. Kolotilov

Comments: 31 pages, 9 figures, 1 Appendix, To be submitted to ACS Applied Materials & Interfaces

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

[13] arXiv:2411.00672 [pdf, html, other]

Title: Bidirectional Optimization onto Thermoelectric Performance via Hydrostatic-Pressure in Chalcopyrite AgXTe2 (X=In, Ga)

Siqi Guo, Jincheng Yue, Jiongzhi Zheng, Hui Zhang, Ning Wang, Junda Li, Yanhui Liu, Tian Cui

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

[14] arXiv:2411.00673 [pdf, html, other]

Title: First-Principles Investigation of Grain Boundary Effects on Fluorine-Induced Initial Corrosion of NiCr Alloys

Hamdy Arkoub, Miaomiao Jin

Comments: 10 figures

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

[15] arXiv:2411.00717 [pdf, html, other]

Title: From supefluid 3He to altermagnets

T. Jungwirth, R. M. Fernandes, E. Fradkin, A. H. MacDonald, J. Sinova, L. Smejkal

Comments: 12 pages, 4 figures

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

[16] arXiv:2411.00746 [pdf, other]

Title: Extrinsic suppression of anomalous Hall effect in Fe-rich kagome magnet Fe3Sn

Muhua Liu, Li Ma, Guoke Li, Congmian Zhen, Denglu Hou, Dewei Zhao

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

[17] arXiv:2411.00770 [pdf, other]

Title: Dynamic Competition Between Orbital and Exchange Interactions Selectively Localizes Electrons and Holes Through Polarons

Jocelyn L. Mendes, Hyun Jun Shin, Jae Yeon Seo, Nara Lee, Young Jai Choi, Joel B. Varley, Scott K. Cushing

Comments: 29 pages, 14 figures

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

[18] arXiv:2411.00958 [pdf, other]

Title: Computational investigation of formation enthalpies and phase stability for rare earth oxyphosphates

Edric X. Wang, Ligen Wang, Qi-Jun Hong

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

[19] arXiv:2411.01003 [pdf, other]

Title: Cr/p-HgCdTe (x = 0.28, 1.0) contact resistance and I-V characteristics in the LTLM configuration

F. Sizov, A. Zinovchuk, V. Slipokurov, Ye. Melezhyk, Z. Tsybrii

Comments: 15 pages, 10 figures, 4 tables

Subjects: Materials Science (cond-mat.mtrl-sci); Other Condensed Matter (cond-mat.other)

[20] arXiv:2411.01010 [pdf, other]

Title: Optical Band Engineering of Monolayer WSe2 in a Scanning Tunneling Microscope

Xuehao Wu, Thomas P. Darlington, Madisen A. Holbrook, Emanuil S. Yanev, Luke N. Holtzman, Xiaodong Xu, James C. Hone, D. N. Basov, P. James Schuck, Abhay N. Pasupathy

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

[21] arXiv:2411.01015 [pdf, html, other]

Title: Defect engineering-induced Seebeck coefficient and carrier concentration decoupling in CuI by noble gas ion implantation

Martin Markwitz, Peter P. Murmu, Takao Mori, John V. Kennedy, Ben J. Ruck

Comments: 7 pages, 4 figures, 57 references. The following article has been accepted by Applied Physics Letters. After it is published, it will be found at this https URL

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

[22] arXiv:2411.01024 [pdf, other]

Title: Artificial Intelligence End-to-End Workflow for Transmission Electron Microscopy: From Data Analysis Automation to Materials Knowledge Unveiling

Marc Botifoll, Ivan Pinto-Huguet, Enzo Rotunno, Thomas Galvani, Catalina Coll, Payam Habibzadeh Kavkani, Maria Chiara Spadaro, Yann-Michel Niquet, Martin Børstad Eriksen, Sara Martí-Sánchez, Georgios Katsaros, Giordano Scappucci, Peter Krogstrup, Giovanni Isella, Andreu Cabot, Gonzalo Merino, Pablo Ordejón, Stephan Roche, Vincenzo Grillo, Jordi Arbiol

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

[23] arXiv:2411.01031 [pdf, html, other]

Title: Nucleation of fracture: The first-octant evidence against classical variational phase-field models

Farhad Kamarei, John E. Dolbow, Oscar Lopez-Pamies

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

[24] arXiv:2411.01071 [pdf, other]

Title: Towards Nanoscale and Element-Specific Lattice Temperature Measurements using Core-Loss Electron Energy-Loss Spectroscopy

Levi D. Palmer, Wonseok Lee, Javier Fajardo Jr., A. Alec Talin, Thomas E. Gage, Scott K. Cushing

Comments: 33 pages, 5 main text figures, 1 table

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

[25] arXiv:2411.01096 [pdf, other]

Title: Microwave power and chamber pressure studies for single-crystalline diamond film growth using microwave plasma CVD

Truong Thi Hien, Jaesung Park, Kwak Taemyeong, Cuong Manh Nguyen, Jeong Hyun Shim, Sangwon Oh

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

[26] arXiv:2411.01117 [pdf, other]

Title: New applications of Bayesian optimization based on element mapping to design high-capacity NASICON-type cathode of sodium-ion battery

Sanghyeon Park, Yoonsu Shim, Junpyo Hur, Dongmin Jeon, Jong Min Yuk, Chan-Woo Lee

Comments: 20 pages, 5 figures

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

[27] arXiv:2411.01152 [pdf, other]

Title: Room temperature ferromagnetism induced by high valence cation V$^{+5}$/V$^{+4}$ substitution in SrFeO$_{3-\delta}$

Rakhi Saha, Koyal Suman Samantaray, P Maneesha, SC Baral, Sachin Sarangi, Rajashri Urkude, Biplab Ghosh, Abdelkrim Mekki, Khalil Harrabi, Somaditya Sen

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

[28] arXiv:2411.01197 [pdf, html, other]

Title: Combining graph deep learning and London dispersion interatomic potentials: A case study on pnictogen chalcohalides

Çetin Kılıç, Sümeyra Güler-Kılıç

Journal-ref: J. Chem. Phys. 161, 174106 (2024)

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

[29] arXiv:2411.01255 [pdf, html, other]

Title: Revisit Many-body Interaction Heat Current and Thermal Conductivity Calculation in Moment Tensor Potential/LAMMPS Interface

Siu Ting Tai, Chen Wang, Ruihuan Cheng, Yue Chen

Comments: 9 pages, 9 figures

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

[30] arXiv:2411.01282 [pdf, html, other]

Title: Efficient moment tensor machine-learning interatomic potential for accurate description of defects in Ni-Al Alloys

Jiantao Wang, Peitao Liu, Heyu Zhu, Mingfeng Liu, Hui Ma, Yun Chen, Yan Sun, Xing-Qiu Chen

Comments: 44 pages, 12 figures

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

[31] arXiv:2411.01311 [pdf, other]

Title: Ferroelectric nematics: Materials with high permittivity or low resistivity?

Nataša Vaupotič, Tine Krajnc, Ewa Gorecka, Damian Pociecha, Vojko Matko

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

[32] arXiv:2411.01328 [pdf, html, other]

Title: Probing trade-off between critical size and velocity in cold-spray: An atomistic simulation

Mahyar Ghasemi, Alireza Seifi, Movaffaq Kateb, Jon Tomas Gudmundsson, Pascal Brault, Pirooz Marashi

Comments: 14 pages, 15 figures

Journal-ref: Journal of Vacuum Science & Technology A 42(6) 2024, 3968

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

[33] arXiv:2411.01365 [pdf, html, other]

Title: Pyridyl-functionalized tripod molecules on Au(111): Interplay between H-bonding and metal coordination

Sajjan Mohammad, Neeta Bisht, Anjana Kannan, Anne Brandmeier, Christian Neiss, Andreas Görling, Meike Stöhr, Sabine Maier

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

[34] arXiv:2411.01464 [pdf, other]

Title: Intrinsic breakdown strength: theoretical derivation and first-principles calculations

Shixu Liu, Hongjun Xiang, Xin-Gao Gong, Ji-Hui Yang

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

[35] arXiv:2411.01514 [pdf, other]

Title: Conjugate-dual clusters

Silei Wang, Jing Tian, Jiayu Li, Tian Gong, Xing Yan, Jijun Zhao, Xin-Gao Gong, Xiao Gu

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

[36] arXiv:2411.01541 [pdf, other]

Title: Synergistic Interface Effects in Composite Dielectrics: Insights into Charge Trapping Regulation through Multiscale Modeling

Haoxiang Zhao, Lixuan An, Daning Zhang, Xiong Yang, Huanmin Yao, Guanjun Zhang, Haibao Mu, Björn Baumeier

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

[37] arXiv:2411.01569 [pdf, other]

Title: Phase transitions in KNbO3: symmetry analysis and first principles calculations

R.A.Evarestov, Yu.E.Kitaev, S.S.Novikov

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

[38] arXiv:2411.01578 [pdf, html, other]

Title: Integrating Graph Neural Networks and Many-Body Expansion Theory for Potential Energy Surfaces

Siqi Chen, Zhiqiang Wang, Xianqi Deng, Yili Shen, Cheng-Wei Ju, Jun Yi, Lin Xiong, Guo Ling, Dieaa Alhmoud, Hui Guan, Zhou Lin

Comments: Accepted as a Spotlight paper to NeurIPS 2024 AI4Mat Workshop. See this https URL

Subjects: Materials Science (cond-mat.mtrl-sci); Neural and Evolutionary Computing (cs.NE); Chemical Physics (physics.chem-ph)

[39] arXiv:2411.01581 [pdf, other]

Title: Investigation of Microstructural Evolution in All-Solid-State Micro-Batteries through in situ Electrochemical TEM

Sorina Cretu, Nicolas Folastre, David Troadec, Ingrid Marie Andersen, Rainer Straubinge, Nynke A. Krans, Stéphane Aguy, Arash Jamali, Martial Duchamp, Arnaud Demortière

Comments: 26 pages, 6 figures

Subjects: Materials Science (cond-mat.mtrl-sci); Applied Physics (physics.app-ph); Chemical Physics (physics.chem-ph); Instrumentation and Detectors (physics.ins-det)

[40] arXiv:2411.01599 [pdf, html, other]

Title: Density Functional Theory Study of Surface Stability and Phase Diagram of Orthorhombic CsPbI3

Kejia Li, Mengen Wang

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

[41] arXiv:2411.01672 [pdf, html, other]

Title: Atomistic modeling of diffusion processes at Al(Si)/Si(111) interphase boundaries obtained by vapor deposition

Yang Li, Raj K. Koju, Yuri Mishin

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

[42] arXiv:2411.01727 [pdf, other]

Title: Atomic-scale 3D structural dynamics and functional degradation of Pt alloy nanocatalysts

Chaehwa Jeong, Juhyeok Lee, Hyesung Jo, SangJae Lee, KwangHo Lee, Colin Ophus, Peter Ercius, EunAe Cho, Yongsoo Yang

Comments: 45 pages, 4 main figures, 15 supplementary figures

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

[43] arXiv:2411.01806 [pdf, other]

Title: Single-layer spin-orbit-torque magnetization switching due to spin Berry curvature generated by minute spontaneous atomic displacement in a Weyl oxide

Hiroto Horiuchi, Yasufumi Araki, Yuki K. Wakabayashi, Jun'ichi Ieda, Michihiko Yamanouchi, Shingo Kaneta-Takada, Yoshitaka Taniyasu, Hideki Yamamoto, Yoshiharu Krockenberger, Masaaki Tanaka, Shinobu Ohya

Comments: 39 pages, 5 figures in the main text, 9 figures in Supporting Information

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

[44] arXiv:2411.01824 [pdf, html, other]

Title: Imprinting electrically switchable scalar spin chirality by anisotropic strain in a Kagome antiferromagnet

Debjoty Paul, Shivesh Yadav, Shikhar Gupta, Bikash Patra, Nilesh Kulkarni, Debashis Mondal, Kaushal Gavankar, Saheli Samanta, Sourav K. Sahu, Biswarup Satpati, Bahadur Singh, Owen Benton, Shouvik Chatterjee

Comments: 13 pages, 5 figures

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

[45] arXiv:2411.01912 [pdf, other]

Title: Deriving mobility-lifetime products in halide perovskite films from spectrally- and time-resolved photoluminescence

Ye Yuan, Genghua Yan, Samah Akel, Uwe Rau, Thomas Kirchartz

Comments: 24 pages, 5 figures

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

[46] arXiv:2411.01913 [pdf, other]

Title: Ion generation by photoionization and photofield tunneling of electrons during atom probe tomography of thermally grown chromia with deep UV laser light

Severin Jakob, David Mayweg, Mattias Thuvander

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

[47] arXiv:2411.01930 [pdf, html, other]

Title: Quench switching of Mn2As

Kamil Olejník, Zdeněk Kašpar, Jan Zubáč, Sjoerd Telkamp, Andrej Farkaš, Dominik Kriegner, Karel Výborný, Jakub Železný, Zbyněk Šobáň, Peng Zeng, Tomáš Jungwirth, Vít Novák, Filip Krizek

Comments: 7pages, 4 figures and supplemental material

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

[48] arXiv:2411.01937 [pdf, other]

Title: Electronic properties of metamorphic GaSbBi films on GaAs

Joonas Hilska, Janne Puustinen, Eero Koivusalo, Mircea Guina

Comments: 11 pages, 4 figures

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

[49] arXiv:2411.01941 [pdf, html, other]

Title: $\textit{Ab initio}$ correlated calculations without finite basis-set error: Numerically precise all-electron RPA correlation energies for diatomic molecules

Hao Peng, Xinguo Ren

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

[50] arXiv:2411.01993 [pdf, other]

Title: Tailoring Charge Donor-Acceptor Interaction in CsPbBr3 Perovskite Nanocrystals through Ligand Exchange

Syed Abdul Basit Shah, Sushant Ghimire, Rostyslav Lesyuk, Maria Vittoria Diamanti, Vanni Lughi, Christian Klinke

Comments: 30 pages, 7 figures

Journal-ref: Small Science 4 (2024) 2300348

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