Article
Materials Science, Multidisciplinary
Yajun Zhang, Peng Han, M. P. K. Sahoo, Xu He, Jie Wang, Philippe Ghosez
Summary: By utilizing superlattice strategy and strain engineering, insulating SrFeO3 with ordered charge and orbital can be achieved, expanding its technological potential.
Article
Chemistry, Physical
Sergey V. Streltsov, Roman E. Ryltsev, Nikolay M. Chtchelkatchev
Summary: In recent years, the A-site ordered half-doped double-perovskite manganites RBaMn2O6 have gained significant attention for their exceptional physical properties and potential applications. This study investigates the origin of the ground-state structure and the electronic and magnetic properties of PrBaMn2O6. The findings offer insights into understanding the contradictions in experimental data and provide a theoretical foundation for refining the ground state structures in other RBaMn2O6 compounds.
JOURNAL OF ALLOYS AND COMPOUNDS
(2022)
Article
Chemistry, Inorganic & Nuclear
Masayuki Fukuda, Takumi Nishikubo, Hongwu Yu, Yoichi Okimoto, Shin-ya Koshihara, Kazunari Yamaura, Masaki Azuma
Summary: We have successfully synthesized a new A-site columnar-ordered perovskite compound, CaZnV2O6, and investigated its electronic and magnetic statesexperimentally and computationally. This compound is found to be a Pauli-paramagnetic correlated metal, providing a new playground for electronic and magnetic states of V4+.
INORGANIC CHEMISTRY
(2023)
Article
Chemistry, Multidisciplinary
Rajnikant Upadhyay, Manjari Shukla, Chandan Upadhyay
Summary: We conducted a detailed investigation on the structural and magnetic properties of the Jahn-Teller compound DyVO4, which is generally considered as an antiferromagnetic compound. Our study reveals the emergence of a cluster-glass like phase in DyVO4, as demonstrated by the static and dynamic magnetic measurements. We also analyzed the frequency dependence of the ac-susceptibility using different scaling laws, which further confirmed the presence of cluster-glass phase in DyVO4.
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
(2023)
Article
Metallurgy & Metallurgical Engineering
L. E. Gonchar'
Summary: This paper focuses on the study of noncollinear magnetic structures in charge-ordered manganites. It considers the competition of orbital-dependent exchange in different crystallographic directions and the effect of single-ion anisotropy, which leads to the formation of canted and perpendicular structures. The mechanism of the formation of quasi-low-dimensional and strongly noncollinear magnetic structures is also illustrated.
PHYSICS OF METALS AND METALLOGRAPHY
(2022)
Article
Chemistry, Physical
Ayana Ghosh, Gayathri Palanichamy, Dennis P. Trujillo, Monirul Shaikh, Saurabh Ghosh
Summary: This work investigates the origins of cation ordering in double perovskites using first-principles theory computations combined with machine learning and causal relations. The study considers various oxidation states of transition metal ions to construct a diverse compositional space. A conventional framework employing traditional machine learning classification algorithms leads to accurate prediction of A-site cation ordering. Structural modes and charge differences between A and A' are found to be crucial features for classifying different ordering types.
CHEMISTRY OF MATERIALS
(2022)
Article
Chemistry, Physical
Rishabh Kumar Pandey, Korutla Srikanth, Anuj Tak, Abhishek Kumar, Tammineni Rajagopala Rao
Summary: This study focuses on the non-adiabatic effects in the photoelectron spectra of Al6N-. It performs ab initio electronic structure calculations for the first seven low-lying electronic states of Al6N- and conducts a nuclear dynamics study using time-dependent and time-independent quantum chemistry methods. A diabatic electronic representation is used to construct a model vibronic Hamiltonian and estimate the coupling parameters for the fifteen vibrational modes of Al6N-. Theoretical spectral bands are obtained using vibronic coupling theory and reduced dimensional calculations to understand the contribution of individual vibrational modes to the overall photoelectron spectra. The theoretically obtained photodetachment spectra show good agreement with the experimental spectra, indicating vibronic coupling between closely spaced spectral bands.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Chemistry, Multidisciplinary
Xiaofan Shen, Fan Wang, Xiaomei Lu, Junting Zhang
Summary: We demonstrate the coexistence and coupling of ferroelectricity and ferromagnetism in designed A-site ordered perovskite oxide monolayers. The Mn-based monolayers exhibit robust ferromagnetism, while some monolayers tend to form E-type spin order. The feasibility of controlling the direction of magnetization by electric field in the monolayer limit of perovskites is demonstrated.
Article
Chemistry, Applied
Shu Zhang, Hongyi Chen, Jun Chen, Shouyi Yin, Yu Mei, Lianshan Ni, Andi Di, Wentao Deng, Guoqiang Zou, Hongshuai Hou, Xiaobo Ji
Summary: In this study, single-crystalline LiMn2O4 doped with Eu3+ was successfully designed to mitigate the capacity degradation caused by the Jahn-Teller effect. The structural stability of Eu-doped LiMn2O4 was significantly enhanced, and the material exhibited excellent cyclic stability.
JOURNAL OF ENERGY CHEMISTRY
(2022)
Article
Quantum Science & Technology
Wen Xu, Jun-Ding Zheng, Wen-Yi Tong, Jiu-Long Wang, Ya-Ping Shao, Yu-Ke Zhang, Yi-Fan Tan, Chun-Gang Duan
Summary: Recently, researchers have successfully obtained a ferroelectric phase in monolayer black phosphorus through strain engineering, driven by the Jahn-Teller effect. Additionally, they found that the bandgap of monolayer black phosphorus can be tuned with applied strain, even achieving metal polarization states. This study not only provides a new avenue for exploring elemental ferroelectricity in 2D materials, but also highlights the power of strain engineering in related research.
ADVANCED QUANTUM TECHNOLOGIES
(2023)
Article
Chemistry, Multidisciplinary
Douglas Turnbull, Stacey D. Wetmore, Michael Gerken
Summary: The first isolated examples of cationic fluoridotungsten(V) complexes are reported with new geometry indices for easier differentiation of different geometries. Computational studies show a second-order Jahn-Teller distortion in d(0) complexes transitioning from trigonal-dodecahedral to square-antiprismatic geometries, with significant stabilization in 5d complexes containing fluorido ligands and monodentate neutral donors.
CHEMISTRY-A EUROPEAN JOURNAL
(2021)
Article
Chemistry, Inorganic & Nuclear
Charlotte Pughe, Otto H. J. Mustonen, Alexandra S. Gibbs, Martin Etter, Cheng Liu, Sian E. Dutton, Aidan Friskney, Neil C. Hyatt, Gavin B. G. Stenning, Heather M. Mutch, Fiona C. Coomer, Edmund J. Cussen
Summary: Isovalent nonmagnetic d(10) and d(0) B cations can be used to tune the magnetic interactions between magnetic B' cations in perovskites. The changes in orbital hybridization and introduction of mixtures of d(10) and d(0) cations can lead to alternative magnetic structures and exotic quantum magnetism. Substituting Te6+ d(10) with W6+ d(0) in Ba2CuTeO6 affects the intraladder interactions and changes the system from a spin ladder to isolated spin chains.
INORGANIC CHEMISTRY
(2022)
Article
Chemistry, Physical
Thorben Petersen, Lilian Prodan, Vladimir Tsurkan, Hans-Albrecht Krug Von Nidda, Istvan Kezsmarki, Ulrich K. Roessler, Liviu Hozoi
Summary: The study focuses on spin-orbit quartet ground states, analyzing their role in lacunar spinels and using quantum chemical methods to determine the interaction of spin-orbit couplings and many-body physics related to other molecular-like single-electron levels. Valuable insights into the important role of vibronic couplings were provided by comparing magnetic susceptibility data with calculated g factors.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2022)
Article
Materials Science, Ceramics
Kejia Yuan, Hanwen Zhang, Qiang Gu, Tianqi Xiao, Zhiyan Li, Winnie Kwai Wong-Ng, Wei Zhou, Chao Wang, Shouyu Wang, Weifang Liu
Summary: We systematically investigated the optical and magnetic properties of Ru-doped hybrid improper perovskite Ca3Mn2O7. Ru doping enhanced the ferromagnetism of Ca3Mn2O7 and quasi-2D antiferromagnetic fluctuation effect was observed in certain doped samples. The optical bandgaps of the doped samples were reduced and distortion of the Mn-O bonds was observed. The Ru-doped materials with the coexistence of ferromagnetic and antiferromagnetic orderings are expected to be excellent candidates for magnetoelectric devices.
JOURNAL OF THE AMERICAN CERAMIC SOCIETY
(2023)
Article
Physics, Multidisciplinary
Litong Jiang, Kuijuan Jin, Wenning Ren, Guozhen Yang
Summary: The first-principles calculations revealed the tunable electronic structure in DyNiO3 under biaxial compressive and tensile strains, with breathing mode and Jahn-Teller distortion playing primary roles in charge and orbital ordering states. The biaxial strain can manipulate the phase competition between the two states, with a phase transition point found under tensile strain.
Article
Electrochemistry
Yuta Shimonishi, Daisuke Mori, Yuki Maeda, Sou Taminato, Nobuyuki Imanishi, Shuhei Yoshida
Summary: The coin cells with LiNi0.33Co0.33Mn0.33O2 and lithium metal suffered degradation from cycle tests, leading to an increase in charge/discharge resistance due to cation mixing at the surface of the cathode.
JOURNAL OF THE ELECTROCHEMICAL SOCIETY
(2021)
Article
Chemistry, Physical
Nooradzirah Binti Abdul Rashid, Yue Jin Shan, Keita Sugawara, Keitaro Tezuka
Summary: Novel NASICON-type LiXIn(0.5)Z(0.5)(PO4)(3) oxides were successfully synthesized by solid-state reaction, resulting in significantly improved ionic conductivity for different substituted ions. The enhanced conductivity in Ti-containing samples was attributed to an increase in unit cell volume, while the improved conductivity in Zr-containing samples was thought to be caused by enhanced lithium ion migration due to repulsion between lithium ions and surrounding cations.
Article
Chemistry, Inorganic & Nuclear
Yoshiyuki Inaguma, Moemi Oyanagi, Koichiro Ueda
Summary: This study successfully synthesized complex metal fluorides through reactions between metal and solid-state fluorine sources. The synthesis route was found to be applicable for the preparation of other known compounds, highlighting its importance in the exploration of novel inorganic complex metal fluorides.
INORGANIC CHEMISTRY
(2022)
Article
Chemistry, Multidisciplinary
Li Sun, Feiyang Ma, Yuejin Shan, Yuan Zhi, Mengying Sun, Binlin Dou
Summary: In this study, a tandem reactor module using Au nanoparticle-coated glass beads as packing material was designed and fabricated for the catalytic reduction of 4-NP. The module showed superior performance with high removal rate and rate constant for 4-NP, as well as excellent stability and reusability. It has great potential in the field of environmental governance.
REACTION CHEMISTRY & ENGINEERING
(2022)
Article
Chemistry, Physical
Kevin Lemoine, Yusuke Nagatani, Jean-Marc Greneche, Yoshiyuki Inaguma
Summary: A new form of LiFe2F6 cathode material was successfully synthesized under high pressure, with a trigonal structure and enhanced Li+ diffusion. The material exhibited paramagnetic structure at 300 K and a magnetic sextet at 77 K, similar to alpha-LiMnFeF6. The first electrochemistry tests showed promising first cycle capacity, suggesting the potential use of this material in next generation batteries.
JOURNAL OF PHYSICAL CHEMISTRY C
(2022)
Article
Optics
Nathan Hagen, Kentaro Yoshida, Yuejin Shan, Yukitoshi Otani
Summary: We investigated the polarization characteristics of apophyllite crystals to evaluate their potential use for achromatic waveplates. Among our samples, a few crystals exhibited the desired birefringence characteristic of increasing linearly with wavelength. However, we also observed a sectored structure and undesirable spatial nonuniformity in the polarization properties of the crystals.
Article
Chemistry, Physical
Li Sun, Yuanyuan Diao, Yuejin Shan, Yuan Zhi, Hua Zhang, Binlin Dou, Weijia Huang
Summary: An effective photocatalyst ACW was successfully synthesized for the reduction of 4-nitrophenol using an in-situ redox method. ACW showed high conversion efficiency, satisfactory reusability, and stability, making it a promising candidate for the practical treatment of 4-NP.
APPLIED SURFACE SCIENCE
(2022)
Article
Electrochemistry
Takumi Hasegawa, Fan Bai, Daisuke Mori, Sou Taminato, Yasuo Takeda, Osamu Yamamoto, Hiroaki Izumi, Hironari Minami, Nobuyuki Imanishi
Summary: In this study, a composite separator consisting of Kimwipe paper and porous polyethylene was successfully used to suppress lithium dendrite formation and growth, providing a new solution for the practical application of lithium metal as a battery anode.
Article
Chemistry, Multidisciplinary
Rebecca Scatena, Ran Liu, Vladimir V. Shvartsman, Dmitry D. Khalyavin, Yoshiyuki Inaguma, Kazunari Yamaura, Alexei A. Belik, Roger D. Johnson
Summary: We demonstrate a polar phase in the columnar perovskite (NaY)MnMnTi4O12, resulting from cation ordering on A site columns, which are oppositely displaced through coupling to B site octahedral tilts. This ordering, controlled by annealing temperature, also polarizes the local dipoles associated with pseudo-Jahn-Teller active Mn2+ ions, generating an additional ferroelectric order. Below T-N approximately 12 K, Mn2+ spins order, making this system rare in having ordered electric and magnetic dipoles on the same transition metal sublattice.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2023)
Article
Chemistry, Physical
Yoshiyuki Inaguma, Akihisa Aimi, Takahiro Ao, Yosuke Hamasaki, Daisuke Mori, Koichiro Ueda, Minoru Ikeda, Takahisa Ohno, Kazutaka Mitsuishi
Summary: We synthesized polycrystalline perovskite-type Li-ion-conducting oxides and evaluated their crystal structure, microstructure, ionic conductivity, and electrochemical stability. The compound with the composition Sr0.458Li0.384Ti0.3Ta0.7O3 exhibited the highest bulk and total ionic conductivity, which were higher than those of the reference material LLTO. First-principles calculations showed that the distortion of BO6 octahedra and the second-order Jahn-Teller effect facilitated the diffusion of Li ions. A solid-state Li-ion battery using Sr0.458Li0.384Ti0.3Ta0.7O3 as the electrolyte showed promising performance.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Chemistry, Multidisciplinary
Hiroshi Takashima, Yoshiyuki Inaguma, Masayoshi Nagao, Katsuhisa Murakami
Summary: We successfully obtained BaSnO3 perovskite thin films with remarkable near-infrared luminescence by van der Waals growth. The films were grown on quartz glass substrates using hexagonal boron nitride as the seed layer, and their crystallinity was confirmed by X-ray diffraction and transmission electron microscopy. The grown film exhibited a broad near-infrared emission peak centered at 920 nm. The transparent BaSnO3 film, with high transparency and remarkable near-infrared emission, obtained through van der Waals-type growth, can be applied in wavelength conversion devices to improve the efficiency of Si single-crystal solar cells. The hexagonal boron nitride seed layer is an effective method for high-quality crystal growth of perovskite-type oxides with various functionalities.
Article
Chemistry, Multidisciplinary
Tomohiro Kakimi, Shuntaro Miyakawa, Sou Taminato, Takaya Saito, Daisuke Mori, Nobuyuki Imanishi
Summary: Coating the surface of a copper electrode with an Al2O3 thin film improves the deposition and dissolution behavior of lithium metal anodes, reducing dendrite growth and enhancing the safety and cycling performance of batteries.
Article
Chemistry, Physical
Ryusuke Mizuochi, Kengo Oka, Yoshiyuki Inaguma, Kazuhiko Maeda
Summary: A two-dimensional perovskite oxyfluoride electrode, Pb3Fe2O5F2, exhibited high activity for electrochemical oxidation of water, with almost unity faradaic efficiency and a significantly lower oxidation potential compared to the 3D bulk analogue PbFeO2F prepared in a similar manner.
SUSTAINABLE ENERGY & FUELS
(2022)
Article
Chemistry, Multidisciplinary
Ryusuke Mizuochi, Kazunari Izumi, Yoshiyuki Inaguma, Kazuhiko Maeda
Summary: The oxyfluoride PbFeO2F was studied as a photoanode material and electrocatalyst for water oxidation. It exhibited n-type semiconductivity with a bandgap of 2.1 eV and a flat-band potential of +0.53 +/- 0.05 V vs. RHE. The PbFeO2F/FTO electrode showed anodic photocurrent in K3PO4 solution under visible light, and served as a stable water-oxidation electrocatalyst with high faradaic efficiency. This study highlights PbFeO2F's dual functionality as a photoanode and electrocatalyst for water oxidation.