Article
Chemistry, Physical
Xiaogu Huang, Gaoyuan Yu, Bin Quan, Jing Xu, Guomin Sun, Gaofeng Shao, Qinghua Zhang, Tengchao Guo, Jiaping Guan, Mingji Zhang, Xiaohui Zhu, Lin Gu
Summary: This study reports a design of pseudo-Jahn-Teller distortion and disordering in monoclinic birnessite-MnO2, which forms abundant self-forming interfaces and local magnetic domains. Asymmetric MnO6 octahedra are induced by the PJT distortion, resulting in increased electron spin magnetic moment in the lattice. The birnessite with PJT distortions and disordering exhibits an outstanding reflection loss value of -42.5 dB at an ultralow thickness of 1.7 mm, mainly derived from excited interfacial polarization and magnetic loss. This work demonstrates an effective approach in regulating the lattice structure of birnessite for boosting microwave absorption performance.
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
Chemistry, Physical
Majid Monajjemi, Yaser Rafiee, Fatemeh Mollaamin, Sara Shahriari
Summary: The diatropic and paratropic properties of B-n(-/+,0) ion rings were studied, revealing that some rings were planar while others had quasi-planar structures due to Jahn-Teller and pseudo Jahn-Teller effects. It was demonstrated that the 4n + 2 (or 4n) electron counting rule could be used to determine the global aromaticity or anti-aromaticity of pi- or sigma-electrons in the planar structures. Computational analysis and experimental photoelectron spectrophotometry were used to confirm the structures of these ions.
RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A
(2023)
Article
Chemistry, Inorganic & Nuclear
M. Monajjemi
Summary: The study explores the structural characteristics of B-n (-/+,0) clusters under the influence of Jahn-Teller and pseudo Jahn-Teller effects, predicting some clusters to exhibit aromaticity while others demonstrate anti-aromaticity. Aromaticity or anti-aromaticity of the clusters can be determined based on the 4n + 2 (or 4n) electron counting rule.
RUSSIAN JOURNAL OF INORGANIC CHEMISTRY
(2021)
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
Chemistry, Physical
Sanaz Babashpour, Hooshang Atabaki
Summary: The study examined the structural properties of acetylene, disilyne, digermyne, and distannyne through density functional methods, revealing different structures and electronic energy levels. The presence of the strong pseudo Jahn-Teller effect was found to significantly impact the molecular distortions. Transition between different geometries and the corresponding energy gaps were influenced by the vibronic coupling constants.
RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A
(2021)
Article
Physics, Condensed Matter
Vladimir A. Gavrichkov, Semyon I. Polukeev
Summary: This article focuses on the structural features of 2D perovskite cuprates and investigates the sources of charge and spin inhomogeneity. The impurity Anderson model was used to demonstrate the presence of charge inhomogeneity at low doping concentrations, which disappears when the doping level exceeds a certain threshold.
PHYSICA B-CONDENSED MATTER
(2024)
Article
Chemistry, Physical
Ghazaleh Kouchakzadeh
Summary: Theoretical calculations on nitrosyl halides XNO (X = Cl, Br, I) show that the instability and symmetry breaking of linear structures is due to a pseudo-Jahn-Teller effect, while electron delocalization associated with PJT may provide the best stability for non-linear structures. The energy difference between high-symmetry and low-symmetry geometries decreases from ClNO to INO, as does the instability caused by electron delocalization. The variations in chemical hardness and potential differences between linear and nonlinear structures follow a trend from ClNO to INO, indicating changes in stability.
RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A
(2021)
Review
Chemistry, Multidisciplinary
Susanta Mahapatra
Summary: Understanding the structure and dynamics of electronic excited states in molecular systems is essential for various processes, with the coupling of electronic and nuclear motion being a common feature. Pseudo-JT and pseudo-RT coupling can occur in systems with high point group symmetry and orbital degeneracy, requiring the use of quantum chemistry and quantum dynamics methods for study and analysis.
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE
(2022)
Article
Physics, Condensed Matter
P. Tiwari, A. D. Singha, S. A. Atkar, A. Datta, S. Thota
Summary: We report the mixed valence and intermediate spin-state transitions in Pr substituted LaCoO3 perovskites. Structural analysis shows a phase crossover in both bulk and nanostructures. Magnetization measurements reveal the coexistence of ferromagnetic and weak antiferromagnetic components in bulk LaCoO3. The incorporation of Pr leads to the development of a strong antiferromagnetic component and enhances the ordering temperatures. The optical energy band gap decreases with the incorporation of Pr, as confirmed by Kubelka-Munk analysis.
JOURNAL OF PHYSICS-CONDENSED MATTER
(2023)
Article
Materials Science, Multidisciplinary
Mohamed Ait Tamerd, Majid El Kassaoui, Brahim Abraime, Adil Marjaoui, Mimoun El Marssi, Abdelilah Benyoussef, Abdallah El Kenz, Abdelilah Lahmar
Summary: The structural and multiferroic properties of BiFeO3-REMnO3 solid solution (RE = Er, Eu, Gd, Ho, La, Tb) were investigated using first-principle calculations. The total magnetic moment in BiFeO3-REMnO3 was found to be governed by the magnetic moments of rare-earth elements, and the materials exhibited metal characteristics in the total densities of states. A pseudo Jahn-Teller distortion was predicted in BiFeO3-GdMnO3, contributing to higher magnetization in the system.
MATERIALS TODAY COMMUNICATIONS
(2021)
Article
Materials Science, Multidisciplinary
Chen Hou, Xiang Xiao, Yi-Ran Xing, Le-Le Yu, Yong-Heng Si, Han Lu, Yu-Juan Zhao
Summary: The study investigates the impact of local structures of different LiMO2 layered materials on their solid solubility in Li2MnO3, revealing a correlation between solid solubility and the bond lengths and degrees of distortion of the M-O and Li-O octahedra. The findings provide valuable insights for comparing the solid solubilities of LiMO2 layered materials in Li2MnO3, offering important information for component design in Li-rich materials.
ELECTRONIC MATERIALS LETTERS
(2022)
Article
Multidisciplinary Sciences
Fanica Cimpoesu, Adela Mihai
Summary: Mathematical chemistry focuses on the applications of graph theory in chemical structures and proposes using differential geometry to examine potential energy surfaces. This article uses cyclo-propenyl molecular radical C3H3 as an example to illustrate this approach through ab initio quantum chemical calculations.
Article
Chemistry, Physical
Xinxin Zhu, Wei Jiang, Shu Zhao, Renzhi Huang, Min Ling, Chengdu Liang, Liguang Wang
Summary: The design of composite sulfur cathode is crucial for determining the physical and chemical properties of all-solid-state lithium-sulfur batteries (ASSLSBs), and the selection of solid-state electrolyte in the composite sulfur cathode is rarely studied. By comparing three typical sulfide solid-state electrolytes, the excellent compatibility between Li7P(3)S(11) electrolyte and sulfur cathode is revealed. The ASSLSBs based on Li7P(3)S(11) electrolytes exhibit fast reaction kinetics and high electrochemical stability, contributing to chemical congruency. These findings provide guidance for developing high-energy-density ASSLSBs.
Article
Materials Science, Multidisciplinary
Sagar Ghorai, Sergey A. Ivanov, Ridha Skini, Petter Strom, Peter Svedlindh
Summary: The study shows that by substituting Cu, the magnetic phase transition temperature can be modified towards room temperature, and there is some impact on the isothermal entropy change.
JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS
(2021)
Review
Chemistry, Inorganic & Nuclear
Isaac B. Bersuke
Review
Multidisciplinary Sciences
Isaac B. Bersuker
Summary: This paper discusses the relationship between symmetry, broken symmetry, and spontaneous broken symmetry of polyatomic systems with Jahn-Teller and pseudo-Jahn-Teller effects, highlighting the importance of nonadiabaticity in the interaction between electrons and nuclei. An improved definition of stereo-chemical polyatomic space configuration is suggested, and the role of JTEs in producing novel properties in atomic systems is emphasized. The Curie principle is shown to play a key role in observing spontaneous symmetry breaking in matter, leading to the discovery of new properties such as ferroelectricity and orientational polarization.
Article
Chemistry, Multidisciplinary
Natalia Gorinchoy, Iolanta Balan, Victor Polinger, Isaak Bersuker
Summary: In this study, ab initio calculations were used to investigate the adiabatic potential energy surfaces for the proton-bound [FHF](-) system at different F-F distances, with the results rationalized within the framework of vibronic theory. It was found that the instability of the symmetric D-infinity h structure at increased F center dot center dot center dot F distances and the proton displacement to one of the fluorine atoms are caused by the pseudo Jahn-Teller mixing of the ground electronic state with the lowest excited state through the asymmetric vibrational mode.
CHEMISTRY JOURNAL OF MOLDOVA
(2021)
Article
Chemistry, Inorganic & Nuclear
Isaac B. Bersuker
Summary: In this semi-review paper, the authors investigate the multiferroic properties of perovskite ABO(3) crystals and find that these properties are controlled by the influence of electronic spin on local dipolar instability. Contrary to previous beliefs, the addition of unpaired electrons does not lead to multiferrocity; instead, the spin states themselves play a crucial role in determining the possibility of spontaneous polarization. The authors discuss how the electronic spin affects the magnetic, ferroelectric, and multiferroic properties and propose new methods for manipulating these properties through external perturbations.
Article
Chemistry, Physical
I. B. Bersuker
Summary: In this paper, we discuss the different versions of the Jahn-Teller effect (JTE) and their adiabatic potential energy surfaces (APES) as indicators of spontaneous symmetry breaking (SSB) in atomic matter. We emphasize the importance of solving the Schrodinger equation with the APES to observe the effects of JTE, such as tunneling splitting and reduction of spin-orbit coupling. Using the example of electric field polarization in the BaTiO3 crystal, we demonstrate the methodology and present a novel effect: orientational polarization of solids.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Physics, Condensed Matter
Isaac B. Bersuker, Victor Polinger
Article
Chemistry, Physical
Ya Wang, Yang Liu, Isaac B. Bersuker
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2019)