Article
Chemistry, Physical
Xuemin Bai, Yuqing Sun, Fang Yu, Jian Liu, Lanling Zhao, Chun-ming Wang, Ruomeng Huang, Shengqing Xia, Jichao Li
Summary: The thermoelectric properties and transport mechanism of Cu0.5In0.5Cr2Se4 and its Zn-doped samples were studied. The Zn doping effectively improved the power factor and thermal conductivity of the material, enhancing the ZT value and further optimizing the thermoelectric performance.
JOURNAL OF ALLOYS AND COMPOUNDS
(2022)
Article
Physics, Multidisciplinary
Ming Mei, Zheng Chen, Yong Nie, Yuanyuan Wang, Xiangde Zhu, Wei Ning, Mingliang Tian
Summary: In this study, TaCoTe2 single crystals were synthesized and their physical properties were systematically investigated. The crystal exhibits a semiconducting behavior at higher temperatures, but transitions to a metallic behavior below 38 K. When a magnetic field is applied, the resistivity shows an increase at temperatures below 10 K. Additionally, it was found that TaCoTe2 single crystals can be easily exfoliated into thin flakes using the micromechanical exfoliation method. It was observed that the nanoflakes exhibit similar properties to the bulk crystal when their thickness is reduced to 18 nm.
Article
Chemistry, Multidisciplinary
Sujoy Ghosh, Jie Zhang, Milinda Wasala, Prasanna Patil, Nihar Pradhan, Saikat Talapatra
Summary: In this study, the temperature-dependent electronic and optoelectronic properties of few-layers MoS2 FETs were systematically investigated. The results showed improved performance at low temperatures, providing important insights for enhancing TMD-based devices in various applications.
Article
Nanoscience & Nanotechnology
Shaojie Ke, Limei Qiu, Wenhui Zhao, Chaoyong Sun, Bolan Cui, Guangtong Xu, Meiling Dou
Summary: This study aimed to investigate the key factors for improving sulfur resistance and recovery capability of Pt-based electrocatalysts, revealing that PtCo/C electrocatalyst demonstrated better sulfur poisoning alleviation and release of active sites compared to Pt/C. It was found that tuning the d-band center of Pt is crucial for enhancing sulfur resistance and recovery capability of Pt-based electrocatalysts.
ACS APPLIED MATERIALS & INTERFACES
(2022)
Article
Chemistry, Physical
Oleg Kononenko, Maria Brzhezinskaya, Aleksandr Zotov, Vitaly Korepanov, Vladimir Levashov, Victor Matveev, Dmitry Roshchupkin
Summary: Band structure engineering through changing the parameters of Moire superlattices can create materials with outstanding properties. This study demonstrated the strong dependence of the transport properties of twisted multilayer graphene (tMLG) on its structural characteristics. tMLG with a large content of the twisted phase was found to have perfect structure and extraordinary transport characteristics, while changes in the content of the twisted phase led to a significant decrease in transport properties. Therefore, tMLG is a better choice for the nanoelectronics industry.
Article
Materials Science, Multidisciplinary
Bruno Focassio, Gabriel R. Schleder, Marcio Costa, Adalberto Fazzio, Caio Lewenkopf
Summary: The study reveals that the two-dimensional amorphous bismuthene structures are topological insulators, with the stability of the topological phase being correlated with the strength of spin-orbit coupling and the size of the original topological gap. In terms of electronic transport properties, a conductance plateau of 2e(2)/h is found within the topological gap, along with Anderson localization onset in the trivial insulator phase.
Article
Engineering, Electrical & Electronic
Naoto Nakamura, Yosuke Goto, Yuki Nakahira, Akira Miura, Chikako Moriyoshi, Chul-Ho Lee, Hidetomo Usui, Yoshikazu Mizuguchi
Summary: We demonstrate the thermoelectric transport properties of the Zintl arsenide EuCuAs. The crystal structure of EuCuAs consists of a covalently-bonded honeycomb-type CuAs network sandwiched by nearly divalent Eu ions. Undoped EuCuAs exhibits a relatively high power factor but a limited dimensionless figure-of-merit due to high lattice thermal conductivity. First-principles calculations predict that heavy hole-doped EuCuAs can exhibit axis-dependent conduction polarity, enabling the construction of transverse thermoelectric devices.
JOURNAL OF ELECTRONIC MATERIALS
(2023)
Article
Materials Science, Multidisciplinary
Cole Moczygemba, Jonathan George, Eduardo Montoya, Eunja Kim, Geronimo Robles, Elizabeth Sooby
Summary: The research and development of high uranium density fuels is crucial for enhancing reactor technology, safety, performance, and economics. This study explores the performance of U3Si2 fuel alloyed with Zr in high temperature steam oxidation environments, demonstrating delayed onset of oxidation and improved homogeneity.
JOURNAL OF NUCLEAR MATERIALS
(2022)
Article
Chemistry, Physical
Inesh Kenzhina, Petr Blynskiy, Artem Kozlovskiy, Meiram Begentayev, Saulet Askerbekov, Zhanna Zaurbekova, Aktolkyn Tolenova
Summary: The purpose of this study is to evaluate the morphological, structural, and strength properties of the new-generation TRISO fuel and examine their resistance to external influences. The research reveals that the samples have a high degree of resistance to external mechanical impacts and exhibit high resistance to high-dose irradiation in the near-surface layer.
Article
Chemistry, Multidisciplinary
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, Cedomir Petrovic
Summary: This study reveals that localized electronic charge carriers in Cr2Ge2Te6 are influenced by the surrounding lattice and participate in polaronic transport, which is observed through hopping with specific magnetocrystalline anisotropy. This opens up the possibility of manipulating charge transport in Cr2Ge2Te6-based devices by utilizing electron-phonon and spin-orbit coupling to tailor polaron properties.
ADVANCED FUNCTIONAL MATERIALS
(2022)
Article
Materials Science, Multidisciplinary
S. Azar Oliaei Motlagh, Vadym Apalkov
Summary: The interaction between graphene quantum dots (GQDs) and ultrashort strong optical pulses was studied theoretically. The absorbance of GQDs has a highly nonlinear dependence on the field amplitude, showing different relationships at small and large-field amplitudes. The absorbance also has a maximum value depending on the size of the dot as the field amplitude changes.
Article
Chemistry, Physical
Mingge Yang, Ziyue Wang, Jiangxiao Li, Bin Hong, Yinchang Du, Wensen Wei, Ruilong Wang, Fengguang Liu, Lin Zu
Summary: We report the structure, magnetic and electrical/thermal transport properties of the antiferromagnet MnSn2. The existence of two antiferromagnetic states below T-N2 (around 320 K) is confirmed by magnetism and electrical transport measurements. The results suggest that the spin arrangement plays a vital role in the magnetic, electrical, and thermal transport properties in MnSn2.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Review
Chemistry, Multidisciplinary
Efstratia N. Sgourou, Aspassia Daskalopulu, Ioannis Goulatis, Yerassimos Panayiotatos, Andrei L. Solovjov, Ruslan V. Vovk, Alexander Chroneos
Summary: This article discusses the growing technological demand for efficient materials in the energy and electronics sectors, leading to the exploration of compositionally and structurally complex systems. The focus is particularly on solid solutions and oxide interfaces, where recent studies have demonstrated the possibility of effectively manipulating their defect processes. The article highlights the need for simple, efficient, and tractable approaches to research in these areas, and provides insights into relevant thermodynamic models and modeling techniques.
APPLIED SCIENCES-BASEL
(2022)
Article
Materials Science, Multidisciplinary
Elizabeth S. Sooby, Brian A. Brigham, Geronimo Robles, Joshua T. White, Scarlett Widgeon Paisner, Erofili Kardoulaki, Brandon Williams
Summary: This study provides steam oxidation kinetic data for high purity uranium mononitride (UN) at high temperatures, and observes the variation in the oxidation kinetic response of UN to the presence of carbon contaminants. The results show that high purity, high density UN samples have a delayed reaction time with steam and the reaction is suppressed in a reducing steam atmosphere, producing predominantly ammonia and UO2.
JOURNAL OF NUCLEAR MATERIALS
(2022)
Article
Materials Science, Multidisciplinary
D. A. Andersson, C. Matthews, Y. Zhang, B. Beeler
Summary: DFT calculations were used to study the thermodynamic and kinetic properties of point defects in the ,B phase of uranium. The fastest diffusion rate was determined to be through a vacancy mechanism in the z crystallographic direction, with good agreement between predicted uranium self diffusivity and experimental data. The study provides valuable information for fuel performance models regarding swelling and gas evolution.
JOURNAL OF NUCLEAR MATERIALS
(2021)
Article
Materials Science, Multidisciplinary
Nathan C. Harms, Heung-Sik Kim, Amanda J. Clune, Kevin A. Smith, Kenneth R. O'Neal, Amanda Haglund, David G. Mandrus, Zhenxian Liu, Kristjan Haule, David Vanderbilt, Janice L. Musfeldt
NPJ QUANTUM MATERIALS
(2020)
Letter
Multidisciplinary Sciences
Xiaoyu Deng, Katharina M. Stadler, Kristjan Haule, Seung-Sup B. Lee, Andreas Weichselbaum, Jan von Delft, Gabriel Kotliar
NATURE COMMUNICATIONS
(2021)
Article
Materials Science, Multidisciplinary
Qianheng Du, Lijun Wu, Huibo Cao, Chang-Jong Kang, Christie Nelson, Gheorghe Lucian Pascut, Tiglet Besara, Theo Siegrist, Kristjan Haule, Gabriel Kotliar, Igor Zaliznyak, Yimei Zhu, Cedomir Petrovic
Summary: The study identified atomic defects and nanoprecipitate clusters in iron diantimonide that control the thermoelectric power magnitude and thermal conductivity. The connection between atomic defect anisotropy and colossal thermopower in FeSb2 provides insights for understanding and tailoring giant thermopower in related materials.
NPJ QUANTUM MATERIALS
(2021)
Article
Materials Science, Multidisciplinary
Sabine N. Neal, Kenneth R. O'Neal, Amanda Haglund, David G. Mandrus, Hans A. Bechtel, G. Lawrence Carr, Kristjan Haule, David Vanderbilt, Heung-Sik Kim, Janice L. Musfeldt
Summary: Using synchrotron-based near-field infrared spectroscopy and lattice dynamics calculations, the vibrational response of CrPS4 in different thicknesses was investigated. The mode pattern showed a specific space group characteristic with no symmetry crossover as a function of layer number, and non-monotonic frequency shifts were observed. In contrast to MnPS3, CrPS4's vibrational response is sensitive to interlayer motion and displacement patterns.
Review
Chemistry, Physical
J. D. Denlinger, J-S Kang, L. Dudy, J. W. Allen, Kyoo Kim, J-H Shim, K. Haule, J. L. Sarrao, N. P. Butch, M. B. Maple
Summary: The study investigates the relationship between narrow-band states and bulk Fermi surface topology in URu2Si2 using ARPES mapping of the electronic structure. It reveals the interaction between these states and other band states, and provides insight into the properties and temperature evolution of high symmetry points and nested Fermi-edge states, supporting the understanding of the hidden order transition.
ELECTRONIC STRUCTURE
(2022)
Article
Materials Science, Multidisciplinary
K. Park, M. O. Yokosuk, M. Goryca, J. J. Yang, S. A. Crooker, S-W Cheong, K. Haule, D. Vanderbilt, H-S Kim, J. L. Musfeldt
Summary: In this study, by combining magneto-optical spectroscopy and first-principles calculations, we reveal the nonreciprocity and formation mechanism of Ni3TeO6 in the toroidal geometry. Additionally, we demonstrate the deterministic control of nonreciprocal directional dichroism in Ni3TeO6. These findings are of great significance for the development of photonics applications that utilize the unique symmetry characteristics of materials.
NPJ QUANTUM MATERIALS
(2022)
Article
Chemistry, Physical
Subhasish Mandal, Kristjan Haule, Karin M. Rabe, David Vanderbilt
Summary: Systematic investigation using first principles calculations reveals that the computed bandwidths of nearly free-electron metals can be well described by the local approximation to the self-energy, providing a good agreement with angle-resolved photoemission experiments.
NPJ COMPUTATIONAL MATERIALS
(2022)
Correction
Multidisciplinary Sciences
Xiaoyu Deng, Katharina M. M. Stadler, Kristjan Haule, Seung-Sup B. Lee, Andreas Weichselbaum, Jan von Delft, Gabriel Kotliar
NATURE COMMUNICATIONS
(2023)
Article
Chemistry, Physical
Kamal Choudhary, Kevin F. Garrity, Andrew C. E. Reid, Brian DeCost, Adam J. Biacchi, Angela R. Hight Walker, Zachary Trautt, Jason Hattrick-Simpers, A. Gilad Kusne, Andrea Centrone, Albert Davydov, Jie Jiang, Ruth Pachter, Gowoon Cheon, Evan Reed, Ankit Agrawal, Xiaofeng Qian, Vinit Sharma, Houlong Zhuang, Sergei V. Kalinin, Bobby G. Sumpter, Ghanshyam Pilania, Pinar Acar, Subhasish Mandal, Kristjan Haule, David Vanderbilt, Karin Rabe, Francesca Tavazza
NPJ COMPUTATIONAL MATERIALS
(2020)
Article
Materials Science, Multidisciplinary
T. N. Stanislavchuk, G. L. Pascut, A. P. Litvinchuk, Z. Liu, Sungkyun Choi, M. J. Gutmann, B. Gao, K. Haule, V. Kiryukhin, S. -W. Cheong, A. A. Sirenko
Article
Materials Science, Multidisciplinary
Heung-Sik Kim, Kristjan Haule, David Vanderbilt
Article
Materials Science, Multidisciplinary
S. N. Neal, H-S Kim, K. R. O'Neal, A. Haglund, K. A. Smith, D. G. Mandrus, H. A. Bechtel, G. L. Carr, K. Haule, David Vanderbilt, J. L. Musfeldt
Article
Materials Science, Multidisciplinary
Rebecca L. Dally, William D. Ratcliff, Lunyong Zhang, Heung-Sik Kim, Markus Bleuel, J. W. Kim, Kristjan Haule, David Vanderbilt, Sang-Wook Cheong, Jeffrey W. Lynn
Article
Materials Science, Multidisciplinary
Michael O. Yokosuk, Heung-Sik Kim, Kendall D. Hughey, Jaewook Kim, Andreas Stier, Kenneth R. O'Neal, Junjie Yang, Scott A. Crooker, Kristjan Haule, Sang-Wook Cheong, David Vanderbilt, Janice L. Musfeldt
NPJ QUANTUM MATERIALS
(2020)
Article
Materials Science, Multidisciplinary
Sungkyun Choi, Heung-Sik Kim, Hun-Ho Kim, Aleksandra Krajewska, Gideok Kim, Matteo Minola, Tomohiro Takayama, Hidenori Takagi, Kristjan Haule, David Vanderbilt, Bernhard Keimer
