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Materials Science

Authors and titles for recent submissions

[ total of 139 entries: 1-50 | 51-100 | 101-139 ]
[ showing 50 entries per page: fewer | more | all ]

Thu, 9 May 2024

[1]  arXiv:2405.05165 [pdf, other]
Title: Discovery of T center-like quantum defects in silicon
Authors: Yihuang Xiong, Jiongzhi Zheng, Shay McBride, Xueyue Zhang, Sinéad M. Griffin, Geoffroy Hautier
Subjects: Materials Science (cond-mat.mtrl-sci); Quantum Physics (quant-ph)
[2]  arXiv:2405.05156 [pdf, other]
Title: Crystal structure identification with 3D convolutional neural networks with application to high-pressure phase transitions in SiO$_2$
Authors: Linus C. Erhard, Daniel Utt, Arne J. Klomp, Karsten Albe
Subjects: Materials Science (cond-mat.mtrl-sci)
[3]  arXiv:2405.05113 [pdf, other]
Title: Anharmonic phonons with Gaussian processes
Authors: Keerati Keeratikarn, Jarvist Moore Frost
Comments: 11 pages, 5 figures
Subjects: Materials Science (cond-mat.mtrl-sci)
[4]  arXiv:2405.05108 [pdf, ps, other]
Title: Spin-lattice-coupled helical magnetic order in breathing pyrochlore magnets, CuAlCr$_{4}$S$_{8}$ and CuGaCr$_{4}$S$_{8}$
Authors: Masaki Gen, Taro Nakajima, Hiraku Saito, Yusuke Tokunaga, Taka-hisa Arima
Comments: 8 pages, 6 figures, 5 tables
Subjects: Materials Science (cond-mat.mtrl-sci); Strongly Correlated Electrons (cond-mat.str-el)
[5]  arXiv:2405.05020 [pdf, other]
Title: First-principles study of structural, electronic and magnetic properties at the \ce{(0001)Cr2O3-(111)Pt} interface
Authors: Marlies Reher, Nicola A. Spaldin, Sophie F. Weber
Subjects: Materials Science (cond-mat.mtrl-sci)
[6]  arXiv:2405.04995 [pdf, other]
Title: Spatial distribution of local elastic moduli in nanocrystalline metals
Authors: Menahem Krief, Yinon Ashkenazy
Comments: Accepted for publication in Physical Review Research
Subjects: Materials Science (cond-mat.mtrl-sci); Computational Physics (physics.comp-ph)
[7]  arXiv:2405.04967 [pdf, other]
Title: MatterSim: A Deep Learning Atomistic Model Across Elements, Temperatures and Pressures
Authors: Han Yang, Chenxi Hu, Yichi Zhou, Xixian Liu, Yu Shi, Jielan Li, Guanzhi Li, Zekun Chen, Shuizhou Chen, Claudio Zeni, Matthew Horton, Robert Pinsler, Andrew Fowler, Daniel Zügner, Tian Xie, Jake Smith, Lixin Sun, Qian Wang, Lingyu Kong, Chang Liu, Hongxia Hao, Ziheng Lu
Subjects: Materials Science (cond-mat.mtrl-sci)
[8]  arXiv:2405.04939 [pdf, ps, other]
Title: Phases Transition Mechanism in the Growth of WS2 and MoS2 Layers: Ab Initio Data Driving Machine Learning Molecular Dynamics
Authors: Luneng Zhao, Junfeng Gao, Xiaoran Shi, Hongsheng Liu, Jijun Zhao, Feng Ding
Subjects: Materials Science (cond-mat.mtrl-sci)
[9]  arXiv:2405.04931 [pdf, ps, other]
Title: Mapping reaction mechanism during overcharge of a LiNiO2/Graphite-silicon lithium-ion battery: a correlative operando approach by simultaneous gas analysis and synchrotron scattering techniques
Authors: Quentin Jacquet, Irina Profatilova, Loic Baggetto, Bouthayna Alrifai, Elisabeth Addes, Paul Chassagne, Nils Blanc, Samuel Tardif, Lise Daniel, Sandrine Lyonnard
Subjects: Materials Science (cond-mat.mtrl-sci); Applied Physics (physics.app-ph)
[10]  arXiv:2405.04891 [pdf, ps, other]
Title: Third Harmonic Enhancement Harnessing Photoexcitation Unveils New Nonlinearities in Zinc Oxide
Authors: Soham Saha, Sudip Gurung, Benjamin T. Diroll, Suman Chakraborty, Ohad Segal, Mordechai Segev, Vladimir M. Shalaev, Alexander V. Kildishev, Alexandra Boltasseva, Richard D. Schaller
Subjects: Materials Science (cond-mat.mtrl-sci); Optics (physics.optics)
[11]  arXiv:2405.04876 [pdf, other]
Title: Accelerating the prediction of stacking fault energy by combining ab initio calculations and machine learning
Authors: Albert Linda, Md. Faiz Akhtar, Shaswat Pathak, Somnath Bhowmick
Subjects: Materials Science (cond-mat.mtrl-sci)
[12]  arXiv:2405.04863 [pdf, other]
Title: Three-dimensional higher-order saddle points induced flat bands in Co-based kagome metals
Authors: Hengxin Tan, Yiyang Jiang, Gregory T. McCandless, Julia Y. Chan, Binghai Yan
Comments: 5 main pages + 17 Supplementary pages
Subjects: Materials Science (cond-mat.mtrl-sci); Strongly Correlated Electrons (cond-mat.str-el)
[13]  arXiv:2405.04832 [pdf, other]
Title: Hierarchical Characterization of Thermoelectric Performance in Copper-Based Chalcogenide CsCu$_3$S$_2$: Unveiling the role of Anharmonic Lattice Dynamics
Authors: Jincheng Yue, Junda Li, Jiongzhi Zheng, Xingchen Shen, Wenling Ren, Geoffroy Hautier, Yanhui Liu, Tian Cui
Subjects: Materials Science (cond-mat.mtrl-sci)
[14]  arXiv:2405.04831 [pdf, ps, other]
Title: Influence of Ga-Ge Doping on the Structural and Electrical Properties of Li7La3Zr2O12 Solid Electrolytes For Li ion Battery
Authors: Muktai Aote, A. V. Deshpande, Anuj Khapekar, Kajal Parchake
Subjects: Materials Science (cond-mat.mtrl-sci)
[15]  arXiv:2405.04768 [pdf, other]
Title: Circularly polarized light irradiated ferromagnetic MnBi$_2$Te$_4$: the long-sought ideal Weyl semimetal
Authors: Shuai Fan, Shengpu Huang, Zhuo Chen, Fangyang Zhan, Xian-Yong Ding, Da-Shuai Ma, Rui Wang
Subjects: Materials Science (cond-mat.mtrl-sci)
[16]  arXiv:2405.04729 [pdf, ps, other]
Title: Machine learning aided parameter analysis in Perovskite X-ray Detector
Authors: Bobo Zhang, Endai Huang, Xinyi Du, Xiaokang Ma, Lu Zhang, Jiaxue You, Alex K.Y. Jen, Shengzhong (Frank)Liu
Comments: 20 pages
Subjects: Materials Science (cond-mat.mtrl-sci)
[17]  arXiv:2405.04639 [pdf, other]
Title: Impact of Dimensionality on the Magnetocaloric Effect in Two-dimensional Magnets
Authors: Lokanath Patra, Yujie Quan, Bolin Liao
Subjects: Materials Science (cond-mat.mtrl-sci)
[18]  arXiv:2405.04633 [pdf, other]
Title: The structure and migration of heavily irradiated grain boundaries and dislocations in Ni in the athermal limit
Authors: Ian Chesser, Peter M. Derlet, Avanish Mishra, Sarah Paguaga, Nithin Mathew, Khanh Dang, Blas Pedro Uberuaga, Abigail Hunter, Saryu Fensin
Subjects: Materials Science (cond-mat.mtrl-sci)
[19]  arXiv:2405.04630 [pdf, other]
Title: Ferrimagnetism induced by thermal vibrations in oxygen-deficient manganite heterostructures
Authors: Moloud Kaviani, Chiara Ricca, Ulrich Aschauer
Comments: 11 pages, 3 figures + SI
Subjects: Materials Science (cond-mat.mtrl-sci)
[20]  arXiv:2405.05205 (cross-list from quant-ph) [pdf, other]
Title: Hybrid Quantum Graph Neural Network for Molecular Property Prediction
Authors: Michael Vitz, Hamed Mohammadbagherpoor, Samarth Sandeep, Andrew Vlasic, Richard Padbury, Anh Pham
Subjects: Quantum Physics (quant-ph); Materials Science (cond-mat.mtrl-sci); Machine Learning (cs.LG)
[21]  arXiv:2405.05093 (cross-list from quant-ph) [pdf, other]
Title: A Hierarchical Approach to Quantum Many-Body Systems in Structured Environments
Authors: Kai Müller, Kimmo Luoma, Christian Schäfer
Comments: This early version will be refined and updated with additional results in the near future
Subjects: Quantum Physics (quant-ph); Materials Science (cond-mat.mtrl-sci); Strongly Correlated Electrons (cond-mat.str-el); Computational Physics (physics.comp-ph); Optics (physics.optics)
[22]  arXiv:2405.05092 (cross-list from physics.comp-ph) [pdf, other]
Title: Understanding solid nitrogen through machine learning simulation
Authors: Marcin Kirsz, Ciprian G. Pruteanu, Graeme J. Ackland
Subjects: Computational Physics (physics.comp-ph); Materials Science (cond-mat.mtrl-sci)
[23]  arXiv:2405.05090 (cross-list from cond-mat.mes-hall) [pdf, other]
Title: Spontaneous Crystal Thermal Hall Effect in Insulating Altermagnets
Authors: Rhea Hoyer, Rodrigo Jaeschke-Ubiergo, Kyo-Hoon Ahn, Libor Šmejkal, Alexander Mook
Comments: 23 pages
Subjects: Mesoscale and Nanoscale Physics (cond-mat.mes-hall); Materials Science (cond-mat.mtrl-sci)
[24]  arXiv:2405.05053 (cross-list from cond-mat.str-el) [pdf, other]
Title: Observation of an unconventional giant negative exchange bias effect in La$_{0.5}$Sr$_{0.5}$Co$_{0.85}$Nb$_{0.15}$O$_3$
Authors: Rishabh Shukla, B. Schwarz, R. S. Dhaka
Comments: submitted
Subjects: Strongly Correlated Electrons (cond-mat.str-el); Materials Science (cond-mat.mtrl-sci)
[25]  arXiv:2405.04739 (cross-list from cond-mat.str-el) [pdf, ps, other]
Title: Pressure induced metallization and loss of surface magnetism in FeSi
Authors: Yuhang Deng, Farhad Taraporevala, Haozhe Wang, Eric Lee-Wong, Camilla M. Moir, Jinhyuk Lim, Shubham Sinha, Weiwei Xie, James Hamlin, Yogesh Vohra, M. Brian Maple
Subjects: Strongly Correlated Electrons (cond-mat.str-el); Materials Science (cond-mat.mtrl-sci)

Wed, 8 May 2024

[26]  arXiv:2405.04423 [pdf, other]
Title: First-principles and cluster expansion study of the effect of magnetism on short-range order in Fe-Ni-Cr austenitic stainless steels
Authors: Tianyu Su, Brian J. Blankenau, Namhoon Kim, Jessica A. Krogstad, Elif Ertekin
Subjects: Materials Science (cond-mat.mtrl-sci)
[27]  arXiv:2405.04398 [pdf, ps, other]
Title: A first-principles study of structural, elastic, electronic, and transport properties of Cs2Te
Authors: Gaoxue Wang, Jinlin Zhang, Chengkun Huang, Dimitre A. Dimitrov, Anna M. Alexander, Evgenya I Simakov
Subjects: Materials Science (cond-mat.mtrl-sci)
[28]  arXiv:2405.04321 [pdf, other]
Title: Molecular Identification via Molecular Fingerprint extraction from Atomic Force Microscopy images
Authors: Manuel González Lastre, Pablo Pou, Miguel Wiche, Daniel Ebeling, Andre Schirmeisen, Rubén Pérez
Subjects: Materials Science (cond-mat.mtrl-sci); Machine Learning (cs.LG)
[29]  arXiv:2405.04256 [pdf, other]
Title: Fermi surface of the chiral topological semimetal CoSi
Authors: Nico Huber, Sanu Mishra, Ilya Sheikin, Kirill Alpin, Andreas P. Schnyder, Georg Benka, Andreas Bauer, Christian Pfleiderer, Marc A. Wilde
Journal-ref: Physical Review B 109, 205115 (2024)
Subjects: Materials Science (cond-mat.mtrl-sci)
[30]  arXiv:2405.04239 [pdf, other]
Title: Orbital magnetization in two-dimensional materials from high-throughput computational screening
Authors: Martin Ovesen, Thomas Olsen
Comments: 9 pages, 5 figures
Subjects: Materials Science (cond-mat.mtrl-sci)
[31]  arXiv:2405.04132 [pdf, ps, other]
Title: Large Bulk Photovoltaic Effect of Nitride Perovskite LaWN3 as Photocatalyst for Hydrogen Evolution Reaction: First Principles Calculation
Authors: Keyu An, Zhuang Qian, Haoqiang Ai, Zhichao Yu, Shuangpeng Wang, Hui Pan
Subjects: Materials Science (cond-mat.mtrl-sci)
[32]  arXiv:2405.04075 [pdf, other]
Title: Adsorption-controlled epitaxy of perovskites
Authors: Wolfgang Braun
Comments: 10 pages, 16 figures. Internal proposal at the Max Planck Institute for Solid State Research, Stuttgart, Germany, submitted 2018-05-02
Subjects: Materials Science (cond-mat.mtrl-sci)
[33]  arXiv:2405.03966 [pdf, ps, other]
Title: Memristive switching in the surface of a charge-density-wave topological semimetal
Authors: Jianwen Ma, Xianghao Meng, Binhua Zhang, Yuxiang Wang, Yicheng Mou, Wenting Lin, Yannan Dai, Luqiu Chen, Haonan Wang, Haoqi Wu, Jiaming Gu, Jiayu Wang, Yuhan Du, Chunsen Liu, Wu Shi, Zhenzhong Yang, Bobo Tian, Lin Miao, Peng Zhou, Chun-Gang Duan, Changsong Xu, Xiang Yuan, Cheng Zhang
Comments: 14 pages, 5 figures
Subjects: Materials Science (cond-mat.mtrl-sci); Mesoscale and Nanoscale Physics (cond-mat.mes-hall)
[34]  arXiv:2405.03928 [pdf, ps, other]
Title: MSene: A new large family of two-dimensional transition metal sulfide with MXene structure
Authors: Shu-Xiang Qiao, Yu-Lin Han, Na Jiao, Meng-Meng Zheng, Hong-Yan Lu, Ping Zhang
Comments: 7 pages, 5 figures
Subjects: Materials Science (cond-mat.mtrl-sci); Mesoscale and Nanoscale Physics (cond-mat.mes-hall); Superconductivity (cond-mat.supr-con)
[35]  arXiv:2405.03771 [pdf, other]
Title: Atomically thin obstructed atomic insulators with robust edge modes and quantized spin Hall effect
Authors: Rahul Verma, Bahadur Singh
Subjects: Materials Science (cond-mat.mtrl-sci)
[36]  arXiv:2405.04429 (cross-list from cond-mat.str-el) [pdf, other]
Title: Enhancement of the Curie temperature in single crystalline ferromagnetic LaCrGe$_3$ by electron irradiation-induced disorder
Authors: E. H. Krenkel, M. A. Tanatar, M. Konczykowski, R. Grasset, Lin-Lin Wang, S. L. Bud'ko, P. C. Canfield, R. Prozorov
Subjects: Strongly Correlated Electrons (cond-mat.str-el); Materials Science (cond-mat.mtrl-sci)
[37]  arXiv:2405.04173 (cross-list from physics.chem-ph) [pdf, ps, other]
Title: σ/π character of H-bonding in water clusters
Authors: Aleksandr S. Bedniakov, Yulia V. Novakovskaya
Comments: 28 pages; 9 figures
Subjects: Chemical Physics (physics.chem-ph); Materials Science (cond-mat.mtrl-sci); Atomic and Molecular Clusters (physics.atm-clus)
[38]  arXiv:2405.04085 (cross-list from cond-mat.str-el) [pdf, other]
Title: Solution of the mean-field Hubbard model of graphene rectangulenes
Authors: Amador García-Fuente, Jaime Ferrer
Comments: 12 pages, 8 figures
Subjects: Strongly Correlated Electrons (cond-mat.str-el); Mesoscale and Nanoscale Physics (cond-mat.mes-hall); Materials Science (cond-mat.mtrl-sci)
[39]  arXiv:2405.04018 (cross-list from cond-mat.str-el) [pdf, ps, other]
Title: Odd-parity multipole order in the spin-orbit coupled metallic pyrochlore Pb$_2$Re$_2$O$_{7-δ}$
Authors: Yuki Nakayama, Daigorou Hirai, Hajime Sagayama, Keita Kojima, Naoyuki Katayama, Jannis Lehmann, Ziqian Wang, Naoki Ogawa, Koshi Takenaka
Comments: 10 pages, 9 figures, 1 table
Journal-ref: Phys. Rev. Materials 8, 055001 (2024)
Subjects: Strongly Correlated Electrons (cond-mat.str-el); Materials Science (cond-mat.mtrl-sci)
[40]  arXiv:2405.03976 (cross-list from cond-mat.mes-hall) [pdf, ps, other]
Title: Anomalous Gate-tunable Capacitance in Graphene Moiré Heterostructures
Authors: Linshang Chen, Haoran Long, Heng Wu, Rui Mei, Zhengyu Su, Mengjie Feng, Jiang-Bin Wu, Kenji Watanabe, Takashi Taniguchi, Xuewei Cao, Zhongming Wei, Ping-Heng Tan, Yanmeng Shi
Comments: 20 pages, 13 figures
Subjects: Mesoscale and Nanoscale Physics (cond-mat.mes-hall); Materials Science (cond-mat.mtrl-sci)
[41]  arXiv:2405.03944 (cross-list from cond-mat.soft) [pdf, ps, other]
Title: Integrated Lennard-Jones Potential between a Sphere and a Thin Rod
Authors: Junwen Wang, Shengfeng Cheng
Comments: 6 pages, 2 figures
Subjects: Soft Condensed Matter (cond-mat.soft); Materials Science (cond-mat.mtrl-sci)
[42]  arXiv:2405.03941 (cross-list from cond-mat.soft) [pdf, ps, other]
Title: Analytical Interaction Potential for Lennard-Jones Rods
Authors: Junwen Wang, Gary Seidel, Shengfeng Cheng
Comments: 33 pages, 7 figures, including Supporting Information
Subjects: Soft Condensed Matter (cond-mat.soft); Materials Science (cond-mat.mtrl-sci)
[43]  arXiv:2405.03761 (cross-list from cond-mat.mes-hall) [pdf, ps, other]
Title: Band structure engineering using a moiré polar substrate
Authors: Xirui Wang, Cheng Xu, Samuel Aronson, Daniel Bennett, Nisarga Paul, Philip J.D. Crowley, Clément Collignon, Kenji Watanabe, Takashi Taniguchi, Raymond Ashoori, Efthimios Kaxiras, Yang Zhang, Pablo Jarillo-Herrero, Kenji Yasuda
Comments: 21 pages, 11 figures
Subjects: Mesoscale and Nanoscale Physics (cond-mat.mes-hall); Materials Science (cond-mat.mtrl-sci)
[44]  arXiv:2405.03748 (cross-list from cond-mat.supr-con) [pdf, other]
Title: Topologically trivial gap-filling in superconducting Fe(Se,Te) by one dimensional defects
Authors: A. Mesaros, G. D. Gu, F. Massee
Comments: Main text and Supplementary Information
Journal-ref: Nature Communications 15, 3774 (2024)
Subjects: Superconductivity (cond-mat.supr-con); Mesoscale and Nanoscale Physics (cond-mat.mes-hall); Materials Science (cond-mat.mtrl-sci); Strongly Correlated Electrons (cond-mat.str-el)
[45]  arXiv:2108.07234 (cross-list from physics.chem-ph) [pdf, ps, other]
Title: Flexibility and regularity of the hydration structure of a sodium ion. Nonempirical insight
Authors: Yulia V. Novakovskaya
Subjects: Chemical Physics (physics.chem-ph); Materials Science (cond-mat.mtrl-sci); Atomic and Molecular Clusters (physics.atm-clus); Computational Physics (physics.comp-ph)

Tue, 7 May 2024 (showing first 5 of 46 entries)

[46]  arXiv:2405.03680 [pdf, other]
Title: AtomGPT: Atomistic Generative Pre-trained Transformer for Forward and Inverse Materials Design
Authors: Kamal Choudhary
Subjects: Materials Science (cond-mat.mtrl-sci)
[47]  arXiv:2405.03670 [pdf, ps, other]
Title: Harnessing metastability for grain size control in multiprincipal element alloys during additive manufacturing
Authors: Akane Wakai, Jenniffer Bustillos, Noah Sargent, Jamesa Stokes, Wei Xiong, Timothy M. Smith, Atieh Moridi
Subjects: Materials Science (cond-mat.mtrl-sci)
[48]  arXiv:2405.03558 [pdf, other]
Title: Progress in Computational Understanding of Ferroelectric Mechanisms in HfO$_2$
Authors: Tianyuan Zhu, Liyang Ma, Shiqing Deng, Shi Liu
Subjects: Materials Science (cond-mat.mtrl-sci)
[49]  arXiv:2405.03557 [pdf, other]
Title: The description of two-dimensional altermagnetism
Authors: Sike Zeng, Yu-Jun Zhao
Subjects: Materials Science (cond-mat.mtrl-sci); Strongly Correlated Electrons (cond-mat.str-el)
[50]  arXiv:2405.03527 [pdf, ps, other]
Title: Dielectric Properties of Disordered A6B2O17 (A = Zr; B = Nb, Ta) Phases
Authors: R. Jackson Spurling, Saeed S.I. Almishal, Joseph Casamento, John Hayden, Ryan Spangler, Michael Marakovits, Arafat Hossain, Michael Lanagan, Jon-Paul Maria
Comments: Article currently in revision-stage review with the Journal of the American Ceramic Society as of May 6, 2024
Subjects: Materials Science (cond-mat.mtrl-sci)
[ total of 139 entries: 1-50 | 51-100 | 101-139 ]
[ showing 50 entries per page: fewer | more | all ]

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