Article
Chemistry, Physical
Bangzhi Ge, Hyungseok Lee, Chongjian Zhou, Weiqun Lu, Jiabin Hu, Jian Yang, Sung-Pyo Cho, Guanjun Qiao, Zhongqi Shi, In Chung
Summary: This study introduces a new strategy to control the thermal and charge transport properties of solids by designing desirable defect architecture. By introducing a high concentration of indium to CuFeS2, a stabilized and highly unusual local structure is formed, resulting in a significant reduction in lattice thermal conductivity. This approach achieves one of the highest thermoelectric figures of merit, ZT, among chalcopyrite sulfides.
Article
Chemistry, Physical
Yu. S. Ponosov, D. Y. Novoselov
Summary: The study demonstrates that the shapes and energy positions of electronic continua are influenced by temperature and excitations symmetry. Experimental spectra were modeled using ab initio DFT electronic structure calculations, showing promising results.
JOURNAL OF ALLOYS AND COMPOUNDS
(2021)
Article
Chemistry, Physical
S. C. Rakesh Roshan, N. Yedukondalu, Rajmohan Muthaiah, Kunduru Lavanya, Pazhedath Anees, Rajaboina Rakesh Kumar, Tumu Venkatappa Rao, Lars Ehm, John B. Parise
Summary: The study investigates the microscopic origins of low thermal conductivity behavior in BaO, BaS, and MgTe, proposing factors such as high mass contrast, softening of phonon modes, and strong anharmonicity as responsible mechanisms. Tensile strain is also found to contribute to further reduction in thermal conductivity in the mentioned compounds. This comprehensive research provides insights for designing materials with (ultra)low thermal conductivity through phonon engineering even in simple crystal systems.
ACS APPLIED ENERGY MATERIALS
(2022)
Article
Materials Science, Multidisciplinary
Francisco Javier Manjon, Samuel Gallego-Parra, Placida Rodriguez-Hernandez, Alfonso Munoz, Cestmir Drasar, Vicente Munoz-Sanjose, Oliver Oeckler
Summary: This paper discusses the origin of anomalous broad bands found in Raman spectra of tellurides, suggesting that these bands correspond to clusters or precipitates of trigonal Te, possibly due to Te precipitation generated by the sample. The paper emphasizes that excessive laser power during Raman scattering measurements may cause sample heating.
JOURNAL OF MATERIALS CHEMISTRY C
(2021)
Article
Materials Science, Multidisciplinary
T. Shang, Y. Xu, D. J. Gawryluk, J. Z. Ma, T. Shiroka, M. Shi, E. Pomjakushina
Summary: The study reports an anomalous Hall resistivity in single crystals of EuAl4, possibly due to the manifestation of the topological Hall effect, which normally occurs in noncentrosymmetric materials.
Article
Materials Science, Multidisciplinary
Sheng Xu, Liqin Zhou, Shu-Xiang Li, Xiang-Yu Zeng, Chenxi Jiang, Jun-Jian Mi, Zheng Li, Tian-Long Xia, Zhu-An Xu
Summary: Predicted magnetic order-induced time reversal symmetry breaking in the kagome lattice can generate Weyl semimetal and Chern insulating phases. Honeycomb lattices with spin orbit coupling (SOC) and ferromagnetism are also known to host the Chern insulating phase. In this study, the transport properties of the ferromagnetic topological material LaCo5 crystals with TC = 840 K were investigated, and it was found to have the highest TC among reported magnetic topological materials. LaCo5 is composed of 2D Co2 kagome layers separated by La-Co1 layers with a honeycomb structure. Both the kagome and honeycomb layers exhibit out-of-plane magnetization. The large intrinsic anomalous Hall effect and anomalous Nernst effect observed in the ab plane at room temperature can be attributed to non-zero Berry curvature according to first-principles calculations. The results of this study enrich the understanding of magnetic topological materials with honeycomb and kagome lattices and provide a good platform for further study of the quantum anomalous Hall effect (QAHE). The excellent thermoelectric performance, high TC, nontoxicity, and low cost also make LaCo5 a promising candidate for applications in thermoelectric generators and heat flow sensors at high temperatures.
MATERIALS TODAY PHYSICS
(2023)
Article
Materials Science, Multidisciplinary
Md Shahin Alam, Amar Fakhredine, Mujeeb Ahmad, P. K. Tanwar, Hung -Yu Yang, Fazel Tafti, Giuseppe Cuono, Rajibul Islam, Bahadur Singh, Artem Lynnyk, Carmine Autieri, Marcin Matusiak
Summary: We present experimental results on the anomalous Hall effect and the anomalous Nernst effect in the noncollinear Weyl semimetal CeAlSi. The anomalous Hall conductivity was measured for two different orientations of the magnetic field, and the results show that they have opposite signs. The origin of this sign difference is attributed to the reconstruction of the band structure under the variation of the spin orientation. We also observed anomalous contribution in the Nernst conductivity, and its temperature dependence is explained using a toy model based on nonzero Berry curvature near the Weyl node.
Article
Materials Science, Multidisciplinary
Yuanyuan Wang, Zheng Chen, Yong Nie, Yong Zhang, Qun Niu, Guolin Zheng, Xiangde Zhu, Wei Ning, Mingliang Tian
Summary: We systematically investigated the magnetoresistance and Hall resistivity of the kagome superconductor RbV3Sb5 single crystals. The crystals exhibit multiple-frequency quantum oscillations, indicating the presence of three two-dimensional bands with light effective quasiparticle mass and nontrivial Berry phase. We also observed a giant anomalous Hall conductivity in RbV3Sb5, which is correlated with the charge-density wave order.
Article
Multidisciplinary Sciences
Y. Hayashi, Y. Okamura, N. Kanazawa, T. Yu, T. Koretsune, R. Arita, A. Tsukazaki, M. Ichikawa, M. Kawasaki, Y. Tokura, Y. Takahashi
Summary: The physics of Weyl electrons remains a topic of considerable interest, especially due to recent discoveries of giant anomalous Hall effect (AHE) and topological Hall effect (THE) in various magnetic systems. This study focuses on the essential role of band anti-crossings in MnGe thin film for the observed AHE and THE, providing insights into the strong temperature and magnetic-field dependences of DC Hall conductivity. These results contribute to a comprehensive understanding of the interplay among transport phenomena, optical responses, and electronic/spin structures.
NATURE COMMUNICATIONS
(2021)
Article
Multidisciplinary Sciences
Boqin Song, Tianping Ying, Xianxin Wu, Wei Xia, Qiangwei Yin, Qinghua Zhang, Yanpeng Song, Xiaofan Yang, Jiangang Guo, Lin Gu, Xiaolong Chen, Jiangping Hu, Andreas P. Schnyder, Hechang Lei, Yanfeng Guo, Shiyan Li
Summary: The recently discovered kagome metals AV(3)Sb(5) (A = Cs, Rb, K) exhibit intriguing phenomena including charge density wave (CDW) with time-reversal symmetry breaking and possible unconventional superconductivity. In this study, we observe a non-monotonic evolution of CDW temperature (T-CDW) with flake thickness reduction towards the atomic limit, and the superconducting transition temperature (T-c) features an inverse variation with T-CDW. We propose that the weakening of electron-phonon coupling and crossover to dominantly electronic interactions contribute to the non-monotonic thickness dependence of T-CDW.
NATURE COMMUNICATIONS
(2023)
Article
Materials Science, Ceramics
Boyu Wang, Debao Fang, Wen Yi, Shiyuan Zhao, Junqin Li, Jingbo Li, Yongjie Zhao, Haibo Jin
Summary: By doping Se fillers and Ni into skutterudite, the lattice thermal conductivity can be reduced and thermodynamic stability can be improved, which has a positive impact on thermoelectric properties.
CERAMICS INTERNATIONAL
(2021)
Article
Multidisciplinary Sciences
E. Aydiner
Summary: Neutrino physics is a crucial field in particle physics and cosmology. Neutrinos are weakly interacting particles with chargeless and very small masses. One of their unique features is their oscillation between mass and flavor eigenstates. This study demonstrates for the first time that a deformed space-time metric can lead to fractional dynamics between mass and flavor changes, resulting in a phase shift in the oscillation period. The possible connection between anomalous cyclic and relic neutrinos is briefly discussed. The modification in oscillation probabilities due to this effect can be observed using relic neutrinos.
SCIENTIFIC REPORTS
(2023)
Article
Materials Science, Multidisciplinary
Yao Zhang, Simon Granville
Summary: In this study, the origin of the anomalous Hall effect (AHE) peak in Mn2CoAl/Pd thin films is investigated. By directly imaging the magnetic domain structures, it is determined that the peak does not originate from topologically nontrivial spin textures. A model is also proposed, based on the contributions from Mn2CoAl and a CoPd alloy, to explain the thickness and temperature behaviors of the peak.
Article
Materials Science, Multidisciplinary
Benoit Van Troeye, Michael Lamparski, Natalya Sheremetyeva, Vincent Meunier
Summary: The study investigates the influence of soliton lattice on phonons in slightly misaligned bilayer graphene using the Frenkel-Kontorova model, with a nearly free phonon model developed to explain characteristic features in the phonon band structure. The proposed model can explain computational results and be applied to investigate other misaligned two-dimensional networks in van der Waals heterostructures.
Article
Physics, Multidisciplinary
S. Mondal, Tarek Ayadi, Sebastien Lebegue, M. K. Gupta, R. Mittal, G. Vaitheeswaran
Summary: A detailed ab initio study was conducted on solid iodanil (C6I4O2) to investigate its structural, lattice dynamics, and pressure-induced metallization. The study revealed the importance of considering van der Waals correction in determining the structural properties and demonstrated good agreement between computed phonon frequencies and experimental results. The study also highlighted the role of optical phonon modes and quasiparticle correction in understanding the insulator-metal transition and band structure of solid iodanil.
Article
Multidisciplinary Sciences
Thomas Halloran, Felix Desrochers, Emily Z. Zhang, Tong Chen, Li Ern Chern, Zhijun Xu, Barry Winn, M. Graves-Brook, M. B. Stone, Alexander I. Kolesnikov, Yiming Qiu, Ruidan Zhong, Robert Cava, Yong Baek Kim, Collin Broholm
Summary: Recently, Co-based honeycomb magnets have been proposed as promising candidate materials for Kitaev spin liquid. This study presents and analyzes an inelastic neutron scattering (INS) study of BaCo2(AsO4)2 (BCAO) with fields in the honeycomb plane. The results suggest that the XXZ-J1-J3 model, rather than the JKF F' model, can account for the experimental data consistently.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
(2023)
Article
Multidisciplinary Sciences
Z. Guguchia, C. Mielke, D. Das, R. Gupta, J. -X. Yin, H. Liu, Q. Yin, M. H. Christensen, Z. Tu, C. Gong, N. Shumiya, Md Shafayat Hossain, Ts Gamsakhurdashvili, M. Elender, Pengcheng Dai, A. Amato, Y. Shi, H. C. Lei, R. M. Fernandes, M. Z. Hasan, H. Luetkens, R. Khasanov
Summary: In this study, pressure-tuned and ultra-low temperature muon spin spectroscopy was used to uncover the unconventional nature of superconductivity in RbV3Sb5 and KV3Sb5. It was found that at ambient pressure, time-reversal symmetry breaking charge order was observed in RbV3Sb5, and the superconducting state displayed a nodal energy gap and reduced superfluid density. Applying pressure suppressed the charge-order transitions, increased the superfluid density, and progressively evolved the superconducting state from nodal to nodeless. The optimal superconductivity state was found to break time-reversal symmetry. These results offer unique insights into the nature of the pairing state and highlight the tunable nodal kagome superconductivity competing with time-reversal symmetry-breaking charge order.
NATURE COMMUNICATIONS
(2023)
Article
Chemistry, Inorganic & Nuclear
Rebecca D. McAuliffe, Gabrielle E. Kamm, Matthew J. McDermott, Raphael P. Hermann, Neyanel Vasquez-Garcia, Robert L. Sacci, Kristin A. Persson, Karena W. Chapman, Gabriel M. Veith
Summary: In order to gain a better understanding of polymorph control in transition metal oxides, the mechanochemical synthesis of NaFeO2 was investigated. A direct synthesis of alpha-NaFeO2 through a mechanochemical process was reported. It was found that changing the starting precursors and mass of precursors has an impact on the resulting NaFeO2 structure. The study also showed that the alpha phase is stabilized over the beta phase in oxidizing environments.
INORGANIC CHEMISTRY
(2023)
Article
Physics, Condensed Matter
G. Sala, Matthew B. Stone, Seung-Hwan Do, Keith M. Taddei, Qiang Zhang, Gabor B. Halasz, M. D. Lumsden, Andrew F. May, Andrew D. Christianson
Summary: In this study, the physical properties of YbBO3 were investigated using neutron diffraction, inelastic neutron scattering, specific heat, and ac susceptibility measurements. The results showed that YbBO3 crystallizes in the monoclinic space group C2/c (#15) with a slightly distorted triangular lattice. The measurements indicated a potential transition to magnetic order at 0.4 K with the presence of magnetic Bragg peaks and ordered moments on both Yb sites. The study also revealed shorter ranged spin correlations and multiple crystal field excitations in YbBO3.
JOURNAL OF PHYSICS-CONDENSED MATTER
(2023)
Article
Multidisciplinary Sciences
Bin Gao, Tong Chen, Xiao-Chuan Wu, Michael Flynn, Chunruo Duan, Lebing Chen, Chien-Lung Huang, Jesse Liebman, Shuyi Li, Feng Ye, Matthew B. Stone, Andrey Podlesnyak, Douglas L. Abernathy, Devashibhai T. Adroja, Manh Duc Le, Qingzhen Huang, Andriy H. Nevidomskyy, Emilia Morosan, Leon Balents, Pengcheng Dai
Summary: Magnetic order can still occur in materials with spin-singlet ground state due to exchange interactions mixing excited crystal electric field states. The study investigates Ni2Mo3O8 and finds that crystal electric field states in both the paramagnetic and antiferromagnetic states exhibit dispersive excitations.
NATURE COMMUNICATIONS
(2023)
Article
Crystallography
Duncan H. H. Moseley, Craig A. A. Bridges, Luke L. L. Daemen, Qiang Zhang, Michael A. A. McGuire, Ercan Cakmak, Raphael P. Hermann
Summary: Antimony oxides are important for catalysis and flame-retardant applications. Although the lattice dynamics properties of alpha-Sb2O3 and beta-Sb2O3 have been extensively studied, their anharmonicity and low-temperature structural information have not been directly investigated. In this study, we report the powder neutron diffraction data and structural information of both phases, revealing a small region of zero thermal expansion in beta-Sb2O3 along the c axis and a deviation in atomic displacement parameters in alpha-Sb2O3. These findings provide valuable insights for further investigations.
Article
Materials Science, Multidisciplinary
Daniel Multer, Jia-Xin Yin, Md. Shafayat Hossain, Xian Yang, Brian C. Sales, Hu Miao, William R. Meier, Yu-Xiao Jiang, Yaofeng Xie, Pengcheng Dai, Jianpeng Liu, Hanbin Deng, Hechang Lei, Biao Lian, M. Zahid Hasan
Summary: Direct imaging and magnetic tuning of flat band localization in kagome materials is achieved through scanning tunneling microscopy and photoemission spectroscopy. This study provides crucial insights into the localization of flat band states.
COMMUNICATIONS MATERIALS
(2023)
Article
Computer Science, Artificial Intelligence
Yongqiang Cheng, Geoffrey Wu, Daniel M. Pajerowski, Matthew B. Stone, Andrei T. Savici, Mingda Li, Anibal J. Ramirez-Cuesta
Summary: In this work, a predictive framework based on machine learning is developed to directly predict one-dimensional and two-dimensional inelastic neutron scattering spectra. By using only atomic coordinates as input, high-quality spectra prediction is achieved. This work offers improved efficiency in using limited neutron scattering measurement resources and provides insights into building structure-property relationships in experimental data analysis.
MACHINE LEARNING-SCIENCE AND TECHNOLOGY
(2023)
Article
Chemistry, Inorganic & Nuclear
Duncan H. Moseley, Rinkle Juneja, Luke L. Daemen, Ilya Sergueev, Rene Steinbruegge, Olaf Leupold, Yongqiang Cheng, Valentino R. Cooper, Lucas Lindsay, Michelle K. Kidder, Michael E. Manley, Raphael P. Hermann
Summary: This study investigates the lattice dynamics and vibrational properties of alpha-Sb2O4 and beta-Sb2O4 compounds. It suggests that the alpha phase is more stable due to nonstoichiometric proportions of Sb-III and Sb-V.
INORGANIC CHEMISTRY
(2023)
Article
Chemistry, Multidisciplinary
Saif Ullah, Stephanie Jensen, Yanyao Liu, Kui Tan, Hannah Drake, Guoyu Zhang, Junjie Huang, Jiri Klimes, Darren M. Driscoll, Raphael P. Hermann, Hong-Cai Zhou, Jing Li, Timo Thonhauser
Summary: Ferrocene, a well-known organometallic molecule, has had its structure and electronic properties unchanged for over 70 years. However, through the use of a metal organic framework host material, researchers were able to alter the electronic and magnetic structure of ferrocene, giving it a unique physically stretched/bent high-spin Fe(II) state that readily accepts O-2 to chemically oxidize the iron from Fe(II) to Fe(III). The binding of oxygen was found to be reversible through temperature swing experiments. The study combined various measurement techniques and ab initio modeling.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2023)
Review
Materials Science, Multidisciplinary
Z. Guguchia, R. Khasanov, H. Luetkens
Summary: Kagome lattices are intriguing and rich platforms for studying the intertwining of topology, electron correlation, and magnetism. In this review, recent experimental progress on superconductivity and magnetic fingerprints of charge order in kagome-lattice systems is discussed. The systems include AV(3)Sb(5), LaRu3Si2, and CeRu2, which exhibit unique properties such as time-reversal symmetry-breaking charge ordered state, unconventional superconductivity, and rare nodeless magnetic kagome superconductivity.
NPJ QUANTUM MATERIALS
(2023)
Proceedings Paper
Nuclear Science & Technology
Chris W. Chapman, Goran Arbanas, Jesse Brown, Kemal Ramic, Yongqiang Cheng, Jiao Lin, Douglas L. Abernathy, Alexander I. Kolesnikov, Matthew B. Stone, Luke Daemen, Anibal Ramirez Cuesta, Xunxiang Hu
Summary: With the increasing interest in thermal neutron scattering data, there is a need for new experimental data to evaluate new or previously evaluated materials. This evaluation process involves three steps: computing the phonon characteristics, calculating the dynamic structure factor, and simulating the experimental data. The evaluation can be achieved using the code systems OCLIMAX and MCViNE, developed by instrument scientists at SNS.
15TH INTERNATIONAL CONFERENCE ON NUCLEAR DATA FOR SCIENCE AND TECHNOLOGY, ND2022
(2023)
Article
Materials Science, Multidisciplinary
Sharon S. Philip, Joerg C. Neuefeind, Matthew B. Stone, Despina Louca
Summary: This study reveals that the hysteresis observed in the resistivity across the NCDW-to-CCDW transition is coupled to a local structure anomaly, disrupting the trigonal symmetry of the star of David structures, without breaking the lattice periodicity.
Article
Chemistry, Physical
Yachao Zeng, Chenzhao Li, Boyang Li, Jiashun Liang, Michael Zachman, David Cullen, Raphael Hermann, E. Ercan Alp, Barbara Lavina, Stavros Karakalos, Marcos Lucero, Bingzhang Zhang, Maoyu Wang, Zhenxing Feng, Guofeng Wang, Jian Xie, Deborah Myers, Jean-Pol Dodelet, Gang Wu
Summary: This study reported a method of using H2 to improve the active site density of traditional Fe-N-C catalysts while stabilizing the presence of active sites, breaking the activity-stability trade-off.
Article
Chemistry, Physical
Sajan Kumar, Mayanak K. Gupta, Ranjan Mittal, Santhoshkumar Sundaramoorthy, Amitava Choudhury, Naresh C. Osti, Alexander I. Kolesnikov, Matthew B. Stone, Yongqiang Cheng, Samrath L. Chaplot
Summary: This study investigates the atomic-level features of diffusion in Na3ZnGaX4 (X = S, Se) compounds using microscopic techniques. The study reveals that these compounds exhibit significant ionic conductivity and the structural topology and shallow potential energy barrier pathways of Na2 sites play a critical role in diffusion.
JOURNAL OF MATERIALS CHEMISTRY A
(2023)
