Materials Science

Authors and titles for November 2024

[101] arXiv:2411.04771 [pdf, html, other]

Title: Impact of hole-doping on the thermoelectric properties of pyrite FeS2

Anustup Mukherjee, Alaska Subedi

Comments: 8 pages, 10 figures, 1 table, 6 equations

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

[102] arXiv:2411.04823 [pdf, html, other]

Title: Si/SiO$_\text{2}$ MOSFET Reliability Physics: From Four-State Model to All-State Model

Xinjing Guo, Menglin Huang, Shiyou Chen

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

[103] arXiv:2411.04839 [pdf, html, other]

Title: Magnetoelectric behavior of breathing kagom\'{e} monolayers of $\mathrm{Nb}_3\mathrm{(Cl, Br, I)}_8$ from first-principles calculations

John Mangeri, Varun R. Pavizhakumari, Thomas Olsen

Comments: 10 pages, 5 figures, 66 references, v2 Weiss temperatures corrected

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

[104] arXiv:2411.04951 [pdf, html, other]

Title: Temperature-dependent Electronic Spectral Functions from Band-Structure Unfolding

Jingkai Quan, Min-Ye Zhang, Nikita Rybin, Marios Zacharias, Xinguo Ren, Hong Jiang, Matthias Scheffler, Christian Carbogno

Comments: This is a contribution/chapter to the upcoming "Roadmap on Advancements of the FHI-aims Software Package"

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

[105] arXiv:2411.05179 [pdf, other]

Title: Electronic density of states as the descriptor of elastic bond strength, ductility, and local lattice distortion in BCC refractory alloys

Dharmendra Pant, Dilpuneet S. Aidhy

Comments: 20 pages, 7 figures, 1 table

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

[106] arXiv:2411.05207 [pdf, html, other]

Title: Unconventional temperature evolution of quantum oscillations in Sn-doped Bi$_{1.1}$Sb$_{0.9}$Te$_{2}$S topological insulator

Bruno Gudac, Petar Sačer, Filip Orbanić, Ivan Kokanović, Zoran Rukelj, Petar Popčević, Luka Akšamović, Neven Ž. Barišić, Munisa Nurmamat, Akio Kimura, Mario Novak

Comments: 7 pages, 3 figures

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

[107] arXiv:2411.05291 [pdf, html, other]

Title: Unusual magnetic and transport properties in the Zintl phase Eu$_{11}$Zn$_6$As$_{12}$

Zhiyu Zhou, Ziwen Wang, Xiyu Chen, Jia-Yi Lu, Junchao Zhang, Xiong Luo, Guang-Han Cao, Shuai Dong, Zhi-Cheng Wang

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

[108] arXiv:2411.05293 [pdf, html, other]

Title: Tuning magnetic anisotropy in Fe$_{5}$GeTe$_{2}$ monolayer through doping and strain

Xunwu Hu, Dao-Xin Yao, Kun Cao

Comments: 9 pages, 8 figures

Journal-ref: Phys. Rev. B 110, 184418 (2024)

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

[109] arXiv:2411.05303 [pdf, other]

Title: Designing for Cooperative Grain Boundary Segregation in Multicomponent Alloys

Malik Wagih, Yannick Naunheim, Tianjiao Lei, Christopher A. Schuh

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

[110] arXiv:2411.05310 [pdf, other]

Title: Unconventional and Powerful Ion Sources for Solid-State Ion Exchange, Cu2SO4 and Cu3PO4: Exemplified by Synthesis of Metastable \beta-CuGaO2 from Stable \beta-LiGaO2

Issei Suzuki, Kako Washizu, Daiki Motai, Masao Kita, Takahisa Omata

Comments: 17 pages, 8 figures

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

[111] arXiv:2411.05412 [pdf, html, other]

Title: Vacancy-Induced Quantum Properties in 2D Silicon Carbide: Atomistic insights from semi-local and hybrid DFT calculations

Abhirup Patra

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

[112] arXiv:2411.05461 [pdf, other]

Title: 2D versus 3D-like electrical behavior of MXene thin films: insights from weak localization in the role of thickness, interflake coupling and defects

Sophia Tangui, Simon Hurand, Rashed Aljasmi, Ayoub Benmoumen, Marie-Laure David, Philippe Moreau, Sophie Morisset, Stéphane Célérier, Vincent Mauchamp

Journal-ref: Small (2024): 2406334

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

[113] arXiv:2411.05466 [pdf, html, other]

Title: Composition-property extrapolation for compositionally complex solid solutions based on word embeddings

Lei Zhang, Lars Banko, Wolfgang Schuhmann, Alfred Ludwig, Markus Stricker

Comments: 17 pages, 12 figures, pre-print

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

[114] arXiv:2411.05507 [pdf, html, other]

Title: Gentle tension stabilizes atomically thin metallenes

Kameyab Raza Abidi, Pekka Koskinen

Comments: 6 pages, 5 figures

Journal-ref: Nanoscale 16, 19649-19655 (2024)

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

[115] arXiv:2411.05509 [pdf, html, other]

Title: Stability of the first-order character of phase transition in HoCo$_2$

Ajay Kumar, Anis Biswas, Yaroslav Mudryk

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

[116] arXiv:2411.05518 [pdf, other]

Title: Piezovalley effect and magnetovalley coupling in altermagnetic semiconductors

Weifeng Xie, Xiong Xu, Yunliang Yue, Huayan Xia, Hui Wang

Comments: 14 pages, 6 figures

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

[117] arXiv:2411.05520 [pdf, other]

Title: Shear Deformation of Nonmodulated Ni$_2$MnGa Martensite: An Ab Initio Study

Martin Heczko (1), Petr Šesták (2), Hanuš Seiner (3), Martin Zelený (1) ((1) Institute of Materials Science and Engineering, Faculty of Mechanical Engineering of the Brno University of Technology, Brno, Czech Republic, (2) Institute of Physical Engineering, Faculty of Mechanical Engineering of the Brno University of Technology, Brno, Czech Republic, (3) Institute of Thermomechanics, Czech Academy of Sciences, Prague, Czech Republic)

Comments: Manuscript accepted to Shape Memory and Superelasticity

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

[118] arXiv:2411.05529 [pdf, html, other]

Title: Bayesian exploration of the composition space of CuZrAl metallic glasses for mechanical properties

Tero Mäkinen, Anshul D. S. Parmar, Silvia Bonfanti, Mikko J. Alava

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

[119] arXiv:2411.05581 [pdf, html, other]

Title: Photoelectron diffraction of twisted bilayer graphene

S. Tricot, H. Ikeda, H.-C. Tchouekem, J.-C. Le Breton, S. Yasuda, P. Krüger, P. Le Fèvre, D. Sébilleau, T. Jaouen, P. Schieffer

Comments: 10 pages, 7 figures

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

[120] arXiv:2411.05600 [pdf, html, other]

Title: Realizing Intrinsically Glass-like Thermal Transport via Weakening the Ag-Ag Bonds in Ag$_{6}$ Octahedra

Xingchen Shen, Zhonghao Xia, Jun Zhou, Yuling Huang, Yali Yang, Jiangang He, Yi Xia

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

[121] arXiv:2411.05711 [pdf, html, other]

Title: How grain structure evolution affects kinetics of a solid-state reaction: a case of interaction between iridium and zirconium carbide

Ya. A. Nikiforov, V. A. Danilovsky, N. I. Baklanova

Comments: 27 pages, 7 figures

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

[122] arXiv:2411.05739 [pdf, html, other]

Title: A Novel Liquid-Liquid Interface Deposition Method for the Production of Thin Films and van der Waals Heterostructures of Two-Dimensional Solids

Amy R. Smith, Muhammad Zulqurnain, Angus G.M. Mathieson, Marek Szablewski, Michael R.C. Hunt

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

[123] arXiv:2411.05768 [pdf, html, other]

Title: Model for Diffusion Limited Crystal Growth with and without Growth Rate Dispersion

Douglas A. Barlow, Kylene Monaghan

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

[124] arXiv:2411.05814 [pdf, html, other]

Title: A note on thermomechanical coupling effects in the indentation of pseudoelastic shape memory alloys

Mohsen Rezaee-Hajidehi, Mahdi Neghabi, Stanislaw Stupkiewicz

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

[125] arXiv:2411.05925 [pdf, html, other]

Title: First principles approaches and concepts for electrochemical systems

Mira Todorova, Stefan Wippermann, Jörg Neugebauer

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

[126] arXiv:2411.05944 [pdf, html, other]

Title: 6 -- X-ray absorption spectroscopy in high-entropy material research

Alexei Kuzmin

Comments: Chpt 6 of "High-Entropy Alloys: Design, Manufacturing, and Emerging Applications"

Journal-ref: in High-Entropy Alloys: Design, Manufacturing, and Emerging Applications, G. Yasin, M. Abubaker Khan, M. Afifi, T. Anh Nguyen, Y. Zhang (Eds.), pp. 121-155 (Elsevier, 2024)

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

[127] arXiv:2411.06062 [pdf, other]

Title: A Powder Diffraction-AI Solution for Crystalline Structure

Di Wu, Pengkun Wang, Shiming Zhou, Bochun Zhang, Liheng Yu, Xi Chen, Xu Wang, Zhengyang Zhou, Yang Wang, Sujing Wang, Jiangfeng Du

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

[128] arXiv:2411.06072 [pdf, html, other]

Title: Magnetic properties of frustrated spin-$\frac{1}{2}$ capped-kagome antiferromagnet (CsBr)Cu$_5$V$_2$O$_{10}$

S. Guchhait, D. V. Ambika, S. Mohanty, Y. Furukawa, R. Nath

Comments: 11 pages, 8 figures, Phys. Rev. B (Accepted)

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

[129] arXiv:2411.06088 [pdf, html, other]

Title: Existence of dual topological phases in Sn-based ternary chalcogenides

Ramesh Kumar, Mukhtiyar Singh

Comments: 21 pages, 6 figures, 2 tables

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

[130] arXiv:2411.06143 [pdf, other]

Title: Observing a quantum magnetic effect in CaYAl3O7-X particles (X=Ni, Fe, Co)

Luana Hildever, José Laurentino, José Araújo, Francisco Estrada, José Holanda

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

[131] arXiv:2411.06186 [pdf, html, other]

Title: Defect Engineering in Two-Dimensional Pentagonal PdTe$_{2}$: Tuning Electronic, Optical, and Magnetic Properties

Poonam Sharma, Vaishali Roondhe, Alok Shukla

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

[132] arXiv:2411.06220 [pdf, other]

Title: Billion-Fold Enhancement of Room-Temperature Ionic Conductivity in h-RMnO3/YSZ Heterostructures via Electric-Field-Assisted Oxygen Deficiency Engineering

Detian Yang, Yaohua Liu, Liang Dai, Zhihang Xu, Xiaoshan Xu

Comments: Main text: 11 pages, 5 figures; Supplmental materials: 17 pages, 8 figures

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

[133] arXiv:2411.06226 [pdf, other]

Title: Terahertz-permittivity of Carbon Nitrides: Revealing humidity-enhanced dielectric properties on the picosecond timescales relevant for charge carrier photogeneration

Reehab Jahangir (1 and 2), Filip Podjaski (1), Paransa Alimard (1), Sam A. J. Hillman (1), Stuart Davidson (2), Stefan Stoica (2), Andreas Kafizas (1), Mira Naftaly (2), James R. Durrant (1) ((1) Department of Chemistry and Centre for Processable Electronics - Imperial College London - UK, (2) National Physical Laboratory - Teddington - UK)

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

[134] arXiv:2411.06434 [pdf, html, other]

Title: Tuning the band topology and topological Hall effect in skyrmion crystals via the spin-orbit coupling

Arijit Mandal, S. Satpathy, B.R.K. Nanda

Comments: 17 pages, 12 figures, 1 table

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

[135] arXiv:2411.06454 [pdf, html, other]

Title: Proposal of a general scheme: valley polarization in antiferromagnetic bilayer systems

San-Dong Guo, Ping Li, Guangzhao Wang

Comments: 7 pages, 4 figures

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

[136] arXiv:2411.06520 [pdf, other]

Title: Effect of the Lattice-distortion on the Electronic Structure and Magnetic Anisotropy of the CoFeCrGa Spin Gapless Semiconductor: A First Principal Study

Amar Kumar, Sujeet Chaudhary, Sharat Chandra

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

[137] arXiv:2411.06536 [pdf, html, other]

Title: Quantum Calculations of Hydrogen Absorption and Diffusivity in Bulk $\mathrm{CeO_2}$

Jared C. Stimac, Nir Goldman

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

[138] arXiv:2411.06668 [pdf, other]

Title: Ab initio investigation of layered TMGeTe3 alloys for phase-change applications

Yihui Jiang, Suyang Sun, Hanyi Zhang, Xiaozhe Wang, Yibo Lei, Riccardo Mazzarello, Wei Zhang

Comments: 13 pages, 6 figures

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

[139] arXiv:2411.06682 [pdf, html, other]

Title: Multifield tunable valley splitting and anomalous valley Hall effect in two-dimensional antiferromagnetic MnBr

Yiding Wang, Hanbo Sun, Chao Wu, Weixi Zhang, San-Dong Guo, Yanchao She, Ping Li

Comments: 9 pages, 10 figures

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

[140] arXiv:2411.06804 [pdf, html, other]

Title: Predicting ionic conductivity in solids from the machine-learned potential energy landscape

Artem Maevskiy, Alexandra Carvalho, Emil Sataev, Volha Turchyna, Keian Noori, Aleksandr Rodin, A. H. Castro Neto, Andrey Ustyuzhanin

Subjects: Materials Science (cond-mat.mtrl-sci); Machine Learning (cs.LG)

[141] arXiv:2411.06891 [pdf, other]

Title: Autonomous robotic mechanical exfoliation of two-dimensional semiconductors combined with Bayesian optimization

Fan Yang, Wataru Idehara, Kenya Tanaka, Keisuke Shinokita, Haiyan Zhao, Kazunari Matsuda

Subjects: Materials Science (cond-mat.mtrl-sci); Optics (physics.optics)

[142] arXiv:2411.06912 [pdf, html, other]

Title: Universally optimizable strategy for magnetic gaps towards high-temperature quantum anomalous Hall states via magnetic-insulator/topological-insulator building-blocks

Zhe Li, Feng Xue, Xin-Yi Tang, Xiyu Hong, Yang Chen, Xiao Feng, Ke He

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

[143] arXiv:2411.07016 [pdf, other]

Title: Gate-Controllable Quadri-Layertronics in 2D Multiferroic Antiferromagnet

Ting Zhang, Mingsheng Wang, Xilong Xu, Ying Dai, Yandong Ma

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

[144] arXiv:2411.07044 [pdf, html, other]

Title: Non-reciprocity in magnon mediated charge-spin-orbital current interconversion

J. Omar Ledesma-Martin, Edgar Galindez-Ruales, Sachin Krishnia, Felix Fuhrmann, Duc Minh Tran, Rahul Gupta, Marcel Gasser, Dongwook Go, Gerhard Jakob, Yuriy Mokrousov, Mathias Kläui

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

[145] arXiv:2411.07067 [pdf, other]

Title: Inverse spillover and dimensionality effects on interstitial hydrogen

Kristina Komander, Gunnar K. Pálsson, Sotirios A. Droulias, Theofanis Tsakiris, David Sörme, Max Wolff, Daniel Primetzhofer

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

[146] arXiv:2411.07116 [pdf, other]

Title: Magnetic and Magnetocaloric Properties of a C$_{20}$ Fullerene Structure: Monte Carlo Study

A. Jabar, S. Benyoussef, L. Bahmad

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

[147] arXiv:2411.07216 [pdf, html, other]

Title: Multifunctional spintronic transistors: Sub-60 mV/dec switching, non-local GMR, and NDR in spin gapless semiconductor and/or spin gapped metal FETs

Ersoy Şaşıoğlu, Paul Bodewei, Nicki F. Hinsche, Ingrid Mertig

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

[148] arXiv:2411.07367 [pdf, html, other]

Title: Modeling Extensive Defects in Metals through Active Machine Learning and Automated Configuration Reconstruction

Fei Shuang, Kai Liu, Yucheng Ji, Wei Gao, Luca Laurenti, Poulumi Dey

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

[149] arXiv:2411.07448 [pdf, html, other]

Title: Defect formation in CsSnI$_3$ from Density Functional Theory and Machine Learning

Chadawan Khamdang, Mengen Wang

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

[150] arXiv:2411.07530 [pdf, other]

Title: Non-stoichiometry in SnS: How it affects thin-film morphology and electrical properties

Taichi Nogami, Issei Suzuki, Daiki Motai, Hiroshi Tanimura, Tetsu Ichitsubo, Takahisa Omata

Comments: 38 pages, 17 figures

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