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
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
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
Gohil S. Thakur, Hans Reuter, Alexey V. Ushakov, Gianpiero Gallo, Juergen Nuss, Robert E. Dinnebier, Sergey V. Streltsov, Daniel I. Khomskii, Martin Jansen
Summary: The Jahn-Teller theorem is a fundamental concept in chemistry, where the distortion in local geometry is associated with a reduction of electronic energy. For Na9Bi5Os3O24, the heavily compressed octahedron around Os6+(5d(2)) results in a diamagnetic ground state, providing new insights in defining ground states of open shell electronic systems.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(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
Multidisciplinary Sciences
Yuki Hibino, Tomohiro Taniguchi, Kay Yakushiji, Akio Fukushima, Hitoshi Kubota, Shinji Yuasa
Summary: The study elucidates a mechanism behind the enhancement of magnetic-dependent charge-to-spin conversion in ferromagnetic materials, highlighting the dominant role of interfacial contribution and the potential for control via interfacial band engineering. It shows that the efficiency of charge-to-spin conversion in ferromagnets surpasses other materials with reduced symmetry.
NATURE COMMUNICATIONS
(2021)
Article
Chemistry, Multidisciplinary
Takuya Kodama, Mitsuya Aoba, Yasukazu Hirao, Samara Medina Rivero, Juan Casado, Takashi Kubo
Summary: This study reports the preparation and characterization of a through-space conjugated multi-phenalenyl triradical. The investigation shows that the triradical can exist in two forms- an acute form in solution state and a preferred obtuse form in solid state, and these two forms can be reversibly interconverted by thermal energy.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2022)
Article
Chemistry, Physical
Kishan Kumar Dakua, Karunamoy Rajak, Sabyashachi Mishra
Summary: The presence of excited electronic states near the optically bright state allows for various photo-relaxation channels. In transition-metal complexes, heavy atoms contribute to stronger spin-orbit coupling, enabling spin-forbidden processes to compete with spin-allowed processes. The distribution of these states is determined by the degree of vibronic coupling.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
V. M. Volokhov, L. V. Poluyanov
Summary: This study examines the relativistic pseudo-Jahn-Teller effect and Jahn-Teller effect using the microscopic (Breit-Pauli) spin-orbit coupling operator. The orbital and spin-orbital parts of the electronic Hamiltonian are expanded up to the second order terms in normal modes. Analytical forms of the five-dimensional (t2 +e) potential energy surfaces are obtained as functions of invariants of the Td group.
CHEMICAL PHYSICS LETTERS
(2023)
Article
Nanoscience & Nanotechnology
Bozidar Nikolic, Ivanka Milosevic, Milan Damnjanovic
Summary: Electron-phonon coupling in (quasi)-two-dimensional structures is strongly constrained by symmetry within the first order theory, leading to striking phenomena such as the decoupling of electronic system from lattice, absence of totally symmetric phonons, violation of the Jahn-Teller theorem, insufficiency of the Kohn singularity conditions, and nonlinear acoustic branches. These phenomena are enforced in highly symmetric structures, including superconducting CuO2 sheet, atomically thin hexagonal boron nitride, and graphene.
PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES
(2021)
Article
Materials Science, Multidisciplinary
L. L. Tao, Qin Zhang, Huinan Li, Xianjie Wang, Yi Wang, Yu Sui, Bo Song, M. Ye. Zhuravlev
Summary: Quasisymmetry is an approximate symmetry that emerges in low-energy effective theory and commutes with the Hamiltonian at a lower order. It adds desirable properties to the system, such as large Berry curvatures due to small band gaps, which are robust against perturbations.
Article
Optics
Peng Shi, Luping Du, Mingjie Li, Xiaocong Yuan
Summary: This research proposes a theoretical framework to show that photonic chiral spin textures in optical interfaces originate from the system's symmetry and relativity. The analysis of rotational symmetry in optical systems reveals the crucial role of the local spin momentum distribution in the chiral twisting of local spin vectors.
LASER & PHOTONICS REVIEWS
(2021)
Article
Materials Science, Multidisciplinary
Y. Chargui, A. Dhahbi, M. A. J. Ali
Summary: This paper considers a generalized version of the Duffin-Kemmer-Petiau oscillator (DKPO) model for spin-1 bosons by introducing an additional spin-orbit coupling (SOC). The model satisfies the requirements of Lorentz covariance and a conserved four-current, and provides exact solutions for both natural and unnatural parity states and any total angular momentum number. The obtained energy eigenvalues demonstrate that the additional SOC brings radical modifications to the spectroscopy of the DKPO, particularly making the spin-orbit splitting of energy levels independent from oscillator shells. Furthermore, interesting special cases of the model and its non-relativistic limit are discussed.
RESULTS IN PHYSICS
(2023)
Article
Physics, Condensed Matter
Harshit Agarwal, Jose Antonio Alonso, Angel Munoz, R. J. Choudhary, O. N. Srivastava, M. A. Shaz
Summary: The present study investigates the structural and magnetic phase transitions in Pr-doped polycrystalline Tb0.6Pr0.4MnO3 using high-resolution neutron powder diffraction and x-ray diffraction analysis. The results show that the substitution of Pr3+ at the Tb3+ site leads to a change in the magnetic phase transition, with the sample exhibiting antiferromagnetic properties.
JOURNAL OF PHYSICS-CONDENSED MATTER
(2021)
Article
Physics, Multidisciplinary
Kun Jiang
Summary: The interplay between spin-orbit coupling (SOC) and electron correlation leads to the emergence of various quantum phases and transitions, particularly topological insulators and topological transitions. In multi-orbital systems under atomic SOC, electron correlation induces an extra large SOC and alters the topological properties of the ground state. The phase diagrams of the p(x)/p(y) orbital ionic Hubbard model on a honeycomb lattice are well studied using the Hartree-Fock mean field theory. Generally, the strength correction of SOC, Δλ, is proportional to (UMODIFIER LETTER PRIME-J). The form of SOC on multi-orbital materials is also affected by the breakdown of rotation symmetry under correlation. In addition, spontaneous generalized SOC can be found in a non-interacting system that is close to fermionic instability. Using renormalization group, SOC is found to lead to instability near the quadratic band-crossing point, and mean fields at this point are also studied.
CHINESE PHYSICS LETTERS
(2023)
Article
Chemistry, Multidisciplinary
Chuyi Ni, Yahao Huang, Tao Zeng, Daohong Chen, Hao Chen, Mingyang Wei, Andrew Johnston, Andrew H. Proppe, Zhijun Ning, Edward H. Sargent, Peng Hu, Zhenyu Yang
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2020)
Article
Chemistry, Physical
Ekadashi Pradhan, Jordan N. Bentley, Christopher B. Caputo, Tao Zeng
Article
Chemistry, Physical
Ekadashi Pradhan, Seunghoon Lee, Cheol Ho Choi, Tao Zeng
JOURNAL OF PHYSICAL CHEMISTRY A
(2020)
Article
Chemistry, Physical
James Brown, Robert A. Lang, Tao Zeng
Summary: The formalism allows for expansions of Jahn-Teller and pseudo-Jahn-Teller Hamiltonian operators in all axial symmetries up to arbitrarily high order, including an arbitrary number of vibrational modes. It is user-friendly and has been demonstrated to be correct through an example. Additionally, a Python program has been developed to automate the generation of these Hamiltonian expansions and interface with a quantum dynamics simulation program.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2021)
Article
Chemistry, Multidisciplinary
Dylan James, Ekadashi Pradhan, Seunghoon Lee, Cheol Ho Choi, Tao Zeng
Summary: Singlet fission is a desired process in photovoltaic devices for enhancing photoelectric conversion efficiency. However, the lack of appropriate chromophores has hindered its exploitation in photovoltaics. In this study, mixed-reference spin-flip time-dependent density functional theory (TDDFT) was used to investigate five dicarbonyl anthracenes and phenanthrenes, aiming to design singlet fission chromophores. Two promising candidates were identified, and it was found that the oxygen lone pair orbitals were involved in the excited states relevant to singlet fission.
CANADIAN JOURNAL OF CHEMISTRY
(2022)
Article
Chemistry, Physical
James Brown, Ekadashi Pradhan, Tao Zeng
Summary: A unified one-electron Hamiltonian formalism for spin-orbit and vibronic interactions in systems with all axial symmetries has been derived, covering various vibrational modes and an arbitrary number of modes up to an arbitrary order.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Chemistry, Physical
Dylan James, Ekadashi Pradhan, Tao Zeng
Summary: In this work, we designed a series of singlet fission chromophores by introducing N-oxyl fragments into anthracene, satisfying the thermodynamic energy criteria for singlet fission chromophores.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Gregoire David, Nadia Ben Amor, Tao Zeng, Nicolas Suaud, Georges Trinquier, Jean-Paul Malrieu
Summary: C-4n cyclacenes exhibit strong bond-alternation in their equilibrium geometry, transitioning from a closed-shell character to a diradical state. This paper discusses the physical factors involved in the energy difference and explores different methods for evaluating the barrier height. The most reliable results are obtained using specific wave function theory calculations.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Ekadashi Pradhan, Guoying Yao, Zhenyu Yang, Tao Zeng
Summary: Heavy element compounds with high symmetries often have both spin-orbit coupling and vibronic coupling, particularly in systems with tetrahedral and octahedral symmetries. To accurately describe these interactions, high quality spin-orbit vibronic Hamiltonian operators are needed. This study presents a unified Hamiltonian formalism for spin-orbit vibronic interactions in all tetrahedral and octahedral symmetries, generating Hamiltonian expansion formulas of arbitrarily high order.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Nanoscience & Nanotechnology
Guoying Yao, Liang Zhao, Tao Zeng, Zhenyu Yang
Summary: Reduced-dimensional (RD) perovskites have attractive properties for optoelectronic applications. However, the coexistence of different organic ligands commonly inhibits the formation of more complex crystal structures. In this study, a mixed-dimensional (MD) perovskite single crystal containing two types of sulfide-containing ligands was reported. X-ray diffraction confirmed the structure contains layered and isolated inorganic components. The MD perovskite showed an enlarged bandgap and isotropic optical features.
Article
Chemistry, Multidisciplinary
Zilong Yuan, Liang Zhao, Ekadashi Pradhan, Ming Lai, Tao Zeng, Zhenyu Yang
Summary: This study reports the postsynthetic crystal transformation of two-dimensional metal halide perovskites (2D MHPs) through organothiol-based reactions in solution. The swift and complete crystal interconversion of large organic cations in three types of 2D MHPs under ambient conditions has been confirmed.
Article
Chemistry, Physical
Ekadashi Pradhan, Tao Zeng
Summary: In this study, we designed a novel intramolecular singlet fission chromophore that can accommodate a pair of triplet excitons in its lowest singlet excited state. Our simulation demonstrated a 16 fs fast singlet fission, setting a new record for small size iSF chromophore and high exciton density.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2022)
Article
Chemistry, Organic
Jordan N. Bentley, Selvyn A. Simoes, Ekadashi Pradhan, Tao Zeng, Christopher B. Caputo
Summary: The evolution of frustrated Lewis pair chemistry has driven research into new Lewis acidic boranes, with a focus on amino substituents as effective catalysts. Quantum chemical calculations identified the most Lewis acidic aminoborane, showing high catalytic efficacy even in coordinating solvents.
ORGANIC & BIOMOLECULAR CHEMISTRY
(2021)
Article
Chemistry, Inorganic & Nuclear
Nayanthara Asok, Joshua R. Gaffen, Ekadashi Pradhan, Tao Zeng, Thomas Baumgartner
Summary: In this study, a series of neutral pentacoordinate dithieno[3,2-b:2',3'-d]phosphole compounds were synthesized, which exhibit square pyramidal geometry and Lewis acidic nature. These compounds show potential as mediators in organic transformations.
DALTON TRANSACTIONS
(2021)
Article
Chemistry, Inorganic & Nuclear
Jordan N. Bentley, Ekadashi Pradhan, Tao Zeng, Christopher B. Caputo
DALTON TRANSACTIONS
(2020)