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Journal articles on the topic 'Jahn-Teller distortion'

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Published: 4 June 2021

Last updated: 6 September 2023

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1

ZHANG, MINPING, and GUANGTAO WANG. "THE ORBITAL ORDERING OF THE CUBIC KCrF3." Modern Physics Letters B 26, no. 04 (February 10, 2012): 1150025. http://dx.doi.org/10.1142/s0217984911500254.

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The electronic, magnetic and orbital structures of KCrF 3 in the cubic phase are studied by first principles method. In the cubic phase, the three Cr - F bonds distance are equal. If the Jahn–Teller distortion is the origin of the orbital polarization, the orbital ordering would disappear. However, our theoretical calculations show that the orbital ordering exists even without the Jahn–Teller distortion. By studying how the orbital polarization changes with the electron correlation and the Jahn–Teller distortion, we found that the origin of the orbital polarization should be the electron correlation and the Jahn–Teller distortion can reinforced such polarization.

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2

Jung, Haeyoon, Jiyeon Kim, and Sooran Kim. "Phonon study of Jahn–Teller distortion and phase stability in NaMnO₂ for sodium-ion batteries." Journal of Applied Physics 132, no. 5 (August 7, 2022): 055101. http://dx.doi.org/10.1063/5.0086903.

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Cathode materials undergo various phase transitions during the charge/discharge process, and the structural transitions significantly affect the battery performance. Although phonon properties can provide a direct clue for structural stability and transitions, it has been less explored in sodium cathode materials. Here, using the first-principles calculations, we investigate phonon and electronic properties of various layered NaMnO2 materials, especially focusing on the dependency of the Jahn–Teller distortion of Mn3+. The phonon dispersion curves show that the O′3 and P′2 structures with the Jahn–Teller distortion are dynamically stable in contrast to undistorted O3 and P2 structures. The structural instability of O3 and P2 structures is directly observed from the imaginary phonon frequencies, as so-called phonon soft modes, whose corresponding displacements are from O atoms distorting along the local Mn–O bond direction in the MnO6 octahedra. This is consistent with the experimental stability and a structural transition with the Jahn–Teller distortion at the high Na concentration. The orbital-decomposed density of states presents the orbital redistribution by the Jahn–Teller distortion, such as eg-band splitting in both O′3 and P′2 system, and the stability of O′3 and P′2 is not sensitive to the electron–electron correlation. Our results demonstrate the importance of phonon analysis to further understand the structural stability and phase transitions in cathode materials.

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3

Tang, Fu Ling, F. C. Wan, X. Q. Dai, and W. J. Lu. "Atomic Simulation for Lattice Structure of La/SrMnO₃ Superlattice." Materials Science Forum 689 (June 2011): 49–57. http://dx.doi.org/10.4028/www.scientific.net/msf.689.49.

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We studied in detail the lattice transition and local lattice structure (including Jahn-Teller distortion) in LaMnO3/SrMnO3surperlattices by classical atomistic simulation. For a certain doping density, it is found that the superlattices with short modulation period have small lattice energies and larger differences among lattice parametersa,b/√2 andc. The average La-Mn (Mn3+-O) distance is larger than the average Sr-Mn (Mn4+-O) distance for all doping densities and superlattice configurations at certain doping density. The standard deviation of Mn-O bond lengths and Jahn-Teller distortion of MnO6octahedra have been calculated. Both the standard deviation and Jahn-Teller distortion of Mn3+O6octahedra in the superlattices are much smaller than those of Mn3+O6octahedra in LaMnO3, while Mn4+O6octahedra in the superlattices have the smallest lattice distortion, but larger than those in SrMnO3.

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4

Orii, Yuta, Masaki Kobayashi, Yuki Nagai, Kohei Atsumi, Daichi Tazaki, Satoshi Ehara, and Takashiro Akitsu. "Anisotropic strain and Jahn-Teller effect of chiral complexes and metal oxides." Acta Crystallographica Section A Foundations and Advances 70, a1 (August 5, 2014): C179. http://dx.doi.org/10.1107/s2053273314098209.

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For about a decade, we have systematically investigated thermally-accessible lattice strain and local pseudo Jahn-Teller distortion of [CuL2]3[M(CN)6]2·4H2O (L = (1R, 2R)-cyclohexanediamine; M = Cr, Co, and Fe). In mononuclear Cu(II) complexes, (pseudo) Jahn-Teller effect plays an important role in flexible distortion of crystal structures especially Cu(II) coordination environment. Beside Jahn-Teller distortion, we have dealt with some factors for example, metal substitution as bimetallic assemblies, chirality of ligands, and H/D isotope effect to vary intermolecular interaction and crystal packing. According to the course work using variable temperature PXRD, we have found that anisotropy of crystal strain distortion did not corporate with Jahn-Teller distortion around local coordination environment because of the discrepancy of the crystallographic axes and molecular alignment. In order to elucidate the anisotropic control of lattice strain and Jahn-Teller distortion closely, we have employed transition metal oxide with orthogonal or layered structures to prepare composite materials with the chiral metal complexes for discussion of thermally-accessible PXRD changes and IR shift due to adsorption. At first, we have employed chiral one-dimensional zig-zag Cu-Cr bimetallic assemblies and their oxides prepared by burining. Based on variable temperature XRD patterns, a linear correlation (lnK = a/T + b) of K (=d(T)-d(0)/d(T)) values, where d(T) and d(0) are spacing of lattice plane (d = nλ/(2sinθ)) at T K and 0 K (extrapolated), respectively, and its deviation from ideal correlation indicates degree of anisotropic lattice distortion of the composite materials. For example, we could observe LiMnO2, typical material of lithium ion battery, was enhanced anisotropic lattice strain along the b axis or the (011) plane added by [CuL2(H2O)2](NO3)2 complexes. Which may prevent from breaking down regular crystal structures during charge-discharge of secondary battery.

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5

Radin, Maxwell, Julija Vinckeviciute, Jonas Kaufman, John C. Thomas, and Anton Van der Ven. "The Coupling between Mechanics and Intercalation Chemistry in Layered Battery Materials." ECS Meeting Abstracts MA2018-01, no. 32 (April 13, 2018): 1946. http://dx.doi.org/10.1149/ma2018-01/32/1946.

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In addition to a change in lattice parameters, many materials also experience complex structural transformations upon intercalation. For example, many layered lithium and sodium oxides transform between the O3/O1/P3 stacking sequences, and Ni and Mn oxides often undergo transformations associated with collective Jahn-Teller distortions. Many questions remain about how these structural transformations affect battery performance, and in particular, how they affect cycle life limitations arising from fracture and mechanical damage. Here we present new models to capture the coupling between intercalation chemistry and mechanics arising from stacking-sequence changes and Jahn-Teller distortions. This includes first-principles simulations and mesoscale models to elucidate the thermodynamics and kinetics of stacking sequence changes, as well as analyses of how these transformations might result in irreversible changes to microstructure. Regarding the mechanics of Jahn-Teller distortions, we have developed anharmonic vibrational models to explore the transition from a collective distortion to a dynamic one in layered materials such as lithium nickel and manganese oxides (as well as their sodium analogues). Numerical simulations reveal how the interplay between the shape of the Jahn-Teller energy landscape and rigidity of the crystal impact the local structure and thermodynamic properties of the dynamically distorted phase.

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6

Kochelaev, B. I., E. Shilova, J. Deisenhofer, H. A. Krug von Nidda, A. Loidl, A. A. Mukhin, and A. M. Balbashov. "Orbital Order and Spin Relaxation in La0.95Sr0.05MnO3." Modern Physics Letters B 17, no. 10n12 (May 20, 2003): 469–77. http://dx.doi.org/10.1142/s0217984903005494.

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We analyze the temperature and angular dependence of the paramagnetic-resonance linewidth of La 0.95 Sr 0.05 MnO 3. The observed anisotropy can be well described by the crystal field contributions originated by the Jahn–Teller distortion. The critical behavior of the linewidth at the Jahn–Teller transition is found to be directly related with the orbital order.

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7

Tian, Lin, Ya-Sha Yi, Chui-Lin Wang, and Zhao-Bin Su. "E⊗e Jahn–Teller Effect in ${\rm C}_{70}^{3-}$ Systems." International Journal of Modern Physics B 11, no. 16 (June 30, 1997): 1969–78. http://dx.doi.org/10.1142/s0217979297001039.

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The electron–phonon interaction in C 70 anions is studied by making use of a lattice relaxation approach. We find there exists a Jahn–Teller effect in [Formula: see text] system, due to an extra electron being doped to the double degenerate [Formula: see text] state. As a result of this effect, the original D5h symmetry of the ground state becomes unstable, which causes distortion of the lattice configuration. The only symmetry maintained in the final state of the relaxation is the x–y plane reflection symmetry. We further find that besides the Jahn–Teller active [Formula: see text] modes, the non-Jahn–Teller active [Formula: see text] vibrations also contribute to the relaxation process. The [Formula: see text] components come from the nonlinear effect and are two or three orders smaller than those of the Jahn–Teller active modes. We suggest that the [Formula: see text] molecule is a promising Berry Phase candidate in this effective E⊗e Jahn–Teller system.

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8

Thangavel, Arumugam, Marika Wieliczko, Christopher Scarborough, Birger Dittrich, and John Bacsa. "An investigation of the electron density of a Jahn–Teller-distorted CrIIcation: the crystal structure and charge density of hexakis(acetonitrile-κN)chromium(II) bis(tetraphenylborate) acetonitrile disolvate." Acta Crystallographica Section C Structural Chemistry 71, no. 11 (October 13, 2015): 936–43. http://dx.doi.org/10.1107/s2053229615015739.

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In the crystal structure of the title homoleptic CrIIcomplex, [Cr(CH3CN)6](C24H20B)2·CH3CN, the [Cr(CH3CN)6]2+cation is a high-spind4complex with strong static, rather than dynamic, Jahn–Teller distortion. The electron density of the cation was determined by single-crystal X-ray refinements using aspherical structure factors from wavefunction calculations. The detailed picture of the electronic density allowed us to assess the extent and directionality of the Jahn–Teller distortion of the CrIIcation away from idealized octahedral symmetry. The topological analysis of the asphericald-electron density about the CrIIcation showed that there are significant valence charge concentrations along the axial Cr—N axes. Likewise, there were significant valence charge depletions about the CrIIcation along the equatorial Cr—N bonds. These charge concentrations are in accordance with a Jahn–Teller-distorted six-coordinate complex.

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9

Engel, Nicholas, Sergey I. Bokarev, Alexandre Moguilevski, Azhr A. Raheem, Ruba Al-Obaidi, Tobias Möhle, Gilbert Grell, et al. "Light-induced relaxation dynamics of the ferricyanide ion revisited by ultrafast XUV photoelectron spectroscopy." Physical Chemistry Chemical Physics 19, no. 22 (2017): 14248–55. http://dx.doi.org/10.1039/c7cp01288h.

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10

Zarrabeitia, Maider, Elena Gonzalo, Marta Pasqualini, Matteo Ciambezi, Oier Lakuntza, Francesco Nobili, Angela Trapananti, et al. "Unraveling the role of Ti in the stability of positive layered oxide electrodes for rechargeable Na-ion batteries." Journal of Materials Chemistry A 7, no. 23 (2019): 14169–79. http://dx.doi.org/10.1039/c9ta02710f.

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11

Frey, Regina F., and Ernest R. Davidson. "The Jahn–Teller distortion in SiH+4." Journal of Chemical Physics 89, no. 7 (October 1988): 4227–34. http://dx.doi.org/10.1063/1.454807.

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12

Talati, Mina, and Prafulla K. Jha. "Phonons and Jahn–Teller distortion in manganites." Journal of Molecular Structure 838, no. 1-3 (July 2007): 227–31. http://dx.doi.org/10.1016/j.molstruc.2007.01.014.

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13

Sawada, H., Y. Morikawa, K. Terakura, and N. Hamada. "Jahn-Teller distortion and magnetic structures inLaMnO3." Physical Review B 56, no. 19 (November 15, 1997): 12154–60. http://dx.doi.org/10.1103/physrevb.56.12154.

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14

Fernandez, Javier, Jean Arriau, and Alain Dargelos. "Jahn-Teller distortion in the SnH4+ ion." Chemical Physics 94, no. 3 (April 1985): 397–405. http://dx.doi.org/10.1016/0301-0104(85)80058-6.

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15

Seidu, Issaka, Prateek Goel, Xiao-Gang Wang, Bo Chen, Xue-Bin Wang, and Tao Zeng. "Vibronic interaction in CO3− photo-detachment: Jahn–Teller effects beyond structural distortion and general formalisms for vibronic Hamiltonians in trigonal symmetries." Physical Chemistry Chemical Physics 21, no. 17 (2019): 8679–90. http://dx.doi.org/10.1039/c9cp01352k.

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Expansion formalisms for trigonal Jahn–Teller and pseudo-Jahn–Teller vibronic Hamiltonians are developed and used to study and correctly interpret the photoelectron spectrum of CO₃⁻.

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16

Sun, Peipei, Fei Teng, Zhicheng Yang, Xiaoman Yang, Siyu Zhai, Shuyu Liang, Wenhao Gu, Weiyi Hao, and Shaoqian Shi. "Effect of the phase structure on the catalytic activity of MoO3 and potential application for indoor clearance." Journal of Materials Chemistry C 8, no. 7 (2020): 2475–82. http://dx.doi.org/10.1039/c9tc05241k.

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17

Howard, Christopher J., and Michael A. Carpenter. "Octahedral tilting in cation-ordered Jahn–Teller distorted perovskites – a group-theoretical analysis." Acta Crystallographica Section B Structural Science 66, no. 1 (December 12, 2009): 40–50. http://dx.doi.org/10.1107/s0108768109048010.

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Computer-based group-theoretical methods are used to enumerate structures arising in A 2 BB′X 6 perovskites, with either rock-salt or checkerboard ordering of the B and B′ cations, under the additional assumption that one of these two cations is Jahn–Teller active and thereby induces a distortion of the BX 6 (or B′X 6) octahedron. The requirement to match the pattern of Jahn–Teller distortions to the cation ordering implies that the corresponding irreducible representations should be associated with the same point in the Brillouin zone. Effects of BX 6 (and B′X 6) octahedral tilting are included in the usual way. Finally, an analysis is presented of more complex models of ordering and distortion as might lead to the doubling of the long axis of the common Pnma perovskite, observed in systems such as Pr1 − x Ca x MnO3 (x ≃ 0.5). The structural hierarchies derived in this work should prove useful in interpreting experimental results.

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18

YARLAGADDA, SUDHAKAR. "MICROSCOPIC APPROACH TO ELECTRON–PHONON INTERACTION PHYSICS IN HALF-DOPED MANGANITES." International Journal of Modern Physics B 15, no. 27 (October 30, 2001): 3529–37. http://dx.doi.org/10.1142/s0217979201007415.

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We present a microscopic picture of charge, orbital, and spin ordering in manganites at 50% doping by considering Jahn–Teller interaction. For spinless fermions, in two-dimensions and at 50% doping, we show that Jahn–Teller distortion and charge-orbital ordering occur simultaneously with the system in an essentially orbitally polarized state of dx2-y2 orbitals. Upon including spin degree of freedom, for small antiferromagnetic coupling, we obtain CE-type ordering.

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19

Zhou, Zhenhua, Waqas Qamar Zaman, Wei Sun, Li-mei Cao, Muhammad Tariq, and Ji Yang. "Cultivating crystal lattice distortion in IrO2via coupling with MnO2 to boost the oxygen evolution reaction with high intrinsic activity." Chemical Communications 54, no. 39 (2018): 4959–62. http://dx.doi.org/10.1039/c8cc02008f.

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20

Dmytruk, Andriy, Igor Dmitruk, Yevhen Shynkarenko, Rodion Belosludov, and Atsuo Kasuya. "ZnO nested shell magic clusters as tetrapod nuclei." RSC Advances 7, no. 35 (2017): 21933–42. http://dx.doi.org/10.1039/c7ra01610g.

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21

Conradie, J., M. M. Conradie, K. M. Tawfiq, S. J. Coles, G. J. Tizzard, C. Wilson, and J. H. Potgieter. "Jahn–Teller distortion in 2-pyridyl-(1,2,3)-triazole-containing copper(ii) compounds." New Journal of Chemistry 42, no. 19 (2018): 16335–45. http://dx.doi.org/10.1039/c8nj03080d.

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22

Ceulemans, A., E. Lijnen, P. W. Fowler, R. B. Mallion, and T. Pisanski. "Graph theory and the Jahn–Teller theorem." Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences 468, no. 2140 (November 30, 2011): 971–89. http://dx.doi.org/10.1098/rspa.2011.0508.

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The Jahn–Teller (JT) theorem predicts spontaneous symmetry breaking and lifting of degeneracy in degenerate electronic states of (nonlinear) molecular and solid-state systems. In these cases, degeneracy is lifted by geometric distortion. Molecular problems are often modelled using spectral theory for weighted graphs, and the present paper turns this process around and reformulates the JT theorem for general vertex- and edge-weighted graphs themselves. If the eigenvectors and eigenvalues of a general graph are considered as orbitals and energy levels (respectively) to be occupied by electrons, then degeneracy of states can be resolved by a non-totally symmetric re-weighting of edges and, where necessary, vertices. This leads to the conjecture that whenever the spectrum of a graph contains a set of bonding or anti-bonding degenerate eigenvalues, the roots of the Hamiltonian matrix over this set will show a linear dependence on edge distortions, which has the effect of lifting the degeneracy. When the degenerate level is non-bonding, distortions of vertex weights have to be included to obtain a full resolution of the eigenspace of the degeneracy. Explicit treatments are given for examples of the octahedral graph, where the degeneracy to be lifted is forced by symmetry, and the phenalenyl graph, where the degeneracy is accidental in terms of the automorphism group.

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23

Li, Xue Mei. "Theoretical Study of the Local Distortion for Ni⁺ in Magnesium Oxide." Defect and Diffusion Forum 305-306 (October 2010): 55–59. http://dx.doi.org/10.4028/www.scientific.net/ddf.305-306.55.

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The local distortion of the impurity Ni+ center in magnesium oxide is theoretically studied by analyzing its electron paramagnetic resonance g factor from the formula of a 3d9 ion under octahedra with tetragonal elongation deformation. The defect center is suggested to exhibit the relative elongation along the four-fold axis by about 0.05 Å of the Jahn-Teller nature. The observed isotropic g factor ( 2.2391) is attributable to the dynamical average of the anisotropic g values under tetragonal elongation due to the dynamical Jahn-Teller effect.

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24

Haw, Shu-Chih, Jenn-Min Lee, Shin-Ann Chen, Kueih-Tzu Lu, Ming-Tao Lee, Tun-Wen Pi, Chih-Hao Lee, Zhiwei Hu, and Jin-Ming Chen. "Influence of Fe substitution on the Jahn–Teller distortion and orbital anisotropy in orthorhombic Y(Mn1−xFex)O3 epitaxial films." Dalton Transactions 45, no. 31 (2016): 12393–99. http://dx.doi.org/10.1039/c6dt01633b.

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25

Zhong, Wenda, Chenfan Yang, Jing Wu, Wenli Xu, Rong Zhao, Hui Xiang, Ke Shen, and Xuanke Li. "Adsorption site engineering: Cu–Ni(OH)2 sheets for efficient hydrogen evolution." Journal of Materials Chemistry A 9, no. 32 (2021): 17521–27. http://dx.doi.org/10.1039/d1ta05941f.

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26

Kimura, Shun, Hikaru Uchida, Tetsuro Kusamoto, and Hiroshi Nishihara. "One-dimensional magnetic chain composed of CuII and polychlorinated dipyridylphenylmethyl radical: temperature-dependent Jahn–Teller distortion correlated to π-conjugation and magnetic properties." Dalton Transactions 48, no. 21 (2019): 7090–93. http://dx.doi.org/10.1039/c8dt05104f.

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27

Takabayashi, Yasuhiro, and Kosmas Prassides. "Unconventional high- T c superconductivity in fullerides." Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences 374, no. 2076 (September 13, 2016): 20150320. http://dx.doi.org/10.1098/rsta.2015.0320.

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A 3 C 60 molecular superconductors share a common electronic phase diagram with unconventional high-temperature superconductors such as the cuprates: superconductivity emerges from an antiferromagnetic strongly correlated Mott-insulating state upon tuning a parameter such as pressure (bandwidth control) accompanied by a dome-shaped dependence of the critical temperature, T c . However, unlike atom-based superconductors, the parent state from which superconductivity emerges solely by changing an electronic parameter—the overlap between the outer wave functions of the constituent molecules—is controlled by the C 60 3− molecular electronic structure via the on-molecule Jahn–Teller effect influence of molecular geometry and spin state. Destruction of the parent Mott–Jahn–Teller state through chemical or physical pressurization yields an unconventional Jahn–Teller metal, where quasi-localized and itinerant electron behaviours coexist. Localized features gradually disappear with lattice contraction and conventional Fermi liquid behaviour is recovered. The nature of the underlying (correlated versus weak-coupling Bardeen–Cooper–Schrieffer theory) s-wave superconducting states mirrors the unconventional/conventional metal dichotomy: the highest superconducting critical temperature occurs at the crossover between Jahn–Teller and Fermi liquid metal when the Jahn–Teller distortion melts. This article is part of the themed issue ‘Fullerenes: past, present and future, celebrating the 30th anniversary of Buckminster Fullerene’.

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28

Proffen, Th, R. G. DiFrancesco, S. J. L. Billinge, E. L. Brosha, and G. H. Kwei. "Measurement of the local Jahn-Teller distortion inLaMnO3.006." Physical Review B 60, no. 14 (October 1, 1999): 9973–77. http://dx.doi.org/10.1103/physrevb.60.9973.

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29

Wang, Binbin, Bryan D. Esser, Nuria Bagués, Jiaqiang Yan, and David W. McComb. "Nanoscale Quantification of Jahn-Teller Distortion in LaMnO3." Microscopy and Microanalysis 25, S2 (August 2019): 80–81. http://dx.doi.org/10.1017/s1431927619001132.

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30

Tshishimbi Muya, Jules, Arnout Ceulemans, Gopinadhanpillai Gopakumar, and Carol A. Parish. "Jahn–Teller Distortion in Polyoligomeric Silsesquioxane (POSS) Cations." Journal of Physical Chemistry A 119, no. 18 (April 28, 2015): 4237–43. http://dx.doi.org/10.1021/acs.jpca.5b01787.

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31

Sawada, H., Y. Morikawa, N. Hamada, and K. Terakura. "Jahn-Teller distortion and magnetic structures in LaMnO3." Journal of Magnetism and Magnetic Materials 177-181 (January 1998): 879–80. http://dx.doi.org/10.1016/s0304-8853(97)00451-4.

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32

Ouyang, C. Y., S. Q. Shi, and M. S. Lei. "Jahn–Teller distortion and electronic structure of LiMn2O4." Journal of Alloys and Compounds 474, no. 1-2 (April 2009): 370–74. http://dx.doi.org/10.1016/j.jallcom.2008.06.123.

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33

Jo, Takeo. "Orbital Ordering and Jahn–Teller Distortion in YTiO3." Journal of the Physical Society of Japan 70, no. 10 (October 2001): 3180–81. http://dx.doi.org/10.1143/jpsj.70.3180.

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34

Zibaseresht, Ramin, and Richard M. Hartshorn. "Hexaaquacopper(II) dinitrate: absence of Jahn–Teller distortion." Acta Crystallographica Section E Structure Reports Online 62, no. 1 (December 21, 2005): i19—i22. http://dx.doi.org/10.1107/s1600536805041851.

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35

Sun, Yang-Kook. "Overcoming Jahn-Teller Distortion for Spinel Mn Phase." Electrochemical and Solid-State Letters 3, no. 1 (1999): 7. http://dx.doi.org/10.1149/1.1390942.

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36

Fern�ndez, Ariel. "Jahn-Teller distortion motions as separatrices in PES." Theoretica Chimica Acta 68, no. 4 (October 1985): 285–89. http://dx.doi.org/10.1007/bf00527536.

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37

SALKOLA, MARKKU I., SUDIP CHAKRAVARTY, and STEVEN A. KIVELSON. "ELECTRONIC CORRELATIONS AND ELECTRON-PHONON COUPLING IN C60." International Journal of Modern Physics B 07, no. 15 (July 10, 1993): 2859–84. http://dx.doi.org/10.1142/s0217979293003073.

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We study a model of a single molecule of C 60 to obtain an understanding of the interplay between the electron-electron and electron-phonon interactions in these molecules. In particular, we calculate the intramolecular phonon spectrum, infrared intensities, and the Raman intensities. We also find that when correlation effects are sufficiently strong, the Jahn-Teller distortion of the doubly charged molecule is suppressed. Thus, if the correlation effects are strong, the superconductivity in doped C 60 cannot be mediated by intra-molecular Jahn-Teller phonons.

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38

Zhang, S. X., S. Y. Wu, P. Xu, and L. L. Li. "Theoretical investigations on the spin Hamiltonian parameters and the local structure for Rh2+ in rutile." Canadian Journal of Physics 88, no. 1 (January 2010): 49–53. http://dx.doi.org/10.1139/p09-110.

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The spin Hamiltonian parameters, the g factors gi (i = x, y, z) and the hyperfine structure constants Ai, and the local structure for Rh2+ in rutile (TiO2) are theoretically investigated from the perturbation formulas of these parameters for a 4d7 ion under rhombically elongated octahedra. In view of the covalency, the ligand orbital and spin-orbit coupling contributions are taken into account from the cluster approach. The planar bond angle in the impurity center is found to be 7.5° larger than that of the host Ti4+ site because of the Jahn–Teller effect via bending of the planar Rh2+-O2– bonds, leading to much smaller rhombic distortion. The theoretical spin Hamiltonian parameters based on the above Jahn–Teller angular distortion show reasonable agreement with the experimental data.

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39

Stafström, Sven. "GEOMETRICAL AND ELECTRONIC STRUCTURE OF C60 ANIONS." International Journal of Modern Physics B 06, no. 23n24 (December 1992): 3853–58. http://dx.doi.org/10.1142/s0217979292001924.

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The geometrical and electronic structure of various C 60 anions is calculated using a model which couples the bond length to the bond order and to Coulomb interactions between adjacent sites. The total energy of the C 60 anions is minimized with respect to variations in the bond length. The geometrical relaxations of the anions, relative to the neutral molecule, are such that the symmetry of the molecule is lowered (Jahn-Teller distortion). In the case of the mono-anion and the di-anion, the geometrical distortions and the charge are localized to one equatorial line around the spherical molecule. We term this type of self-localized defect a cyclon. The distortions of higher anions are best described as resulting from interacting cyclons. These distortions and the corresponding charges are delocalized over practically the whole system. The Jahn-Teller distortions of the C 60 anions result in a breaking of the degeneracy of the electronic levels and, generally speaking, a broadening of the peaks in the density of states compared to neutral C 60.

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Zlatar, Matija, and Maja Gruden. "Calculation of the Jahn-Teller parameters with DFT." Journal of the Serbian Chemical Society 84, no. 8 (2019): 779–800. http://dx.doi.org/10.2298/jsc190510064z.

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In this review, ? density functional theory (DFT) procedure is presented to calculate the Jahn?Teller (JT) parameters in a non-empirical way, which does not depend on the system at hand. Moreover, the intrinsic distortion path (IDP) model that gives further insight into the mechanism of the distortion is presented. The summarized results and their comparison to experimentally estimated values and high-level ab initio calculations, not only prove the good ability of the used approach, but also provide many answers to the intriguing behavior of JT active molecules.

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Ning, Fanghua, Bo Xu, Jing Shi, Haibin Su, Musheng Wu, Gang Liu, and Chuying Ouyang. "Ab initio investigation of Jahn–Teller-distortion-tuned Li-ion migration in λ-MnO2." Journal of Materials Chemistry A 5, no. 20 (2017): 9618–26. http://dx.doi.org/10.1039/c7ta01339f.

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GANGADHAR REDDY, G., T. VENKATAPPA RAO, A. RAMAKANTH, S. K. GHATAK, and S. N. BEHERA. "REENTRANT-LIKE BAND JAHN–TELLER EFFECT AND ITS FIELD DEPENDENCE." International Journal of Modern Physics B 22, no. 04 (February 10, 2008): 423–34. http://dx.doi.org/10.1142/s0217979208038612.

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In the presence of the electron–lattice interaction where the lattice strain is coupled to the difference in orbital occupancy, the metallic system whose Fermi level lies in an orbitally degenerate eg band undergoes a structural transition to a lower symmetric state with distortion. The distortion is the consequence of the band Jahn–Teller (J–T) effect, and results from the gain of the electronic energy against the increase in the elastic energy. The extent of distortion depends on the nature of the density of states (DOS) and carrier concentration. These effects are examined for a system described by a different model DOS, and an orbitally degenerate eg band with the J–T interaction. In a certain region of parameter space, the temperature dependence of distortion exhibits a reentrant-like behavior, and the magnetic field augments the distortion in this region. In the parameter space where there is no reentrant-like behavior, the field suppresses the distortion, and the normalized distortion becomes a universal function of the normalized field. A phase diagram is obtained in the magnetic field–temperature plane.

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43

Bikas, Rahman, Elaheh Shahmoradi, Santiago Reinoso, Marzieh Emami, Luis Lezama, Joaquín Sanchiz, and Nader Noshiranzadeh. "The effect of the orientation of the Jahn–Teller distortion on the magnetic interactions of trinuclear mixed-valence Mn(ii)/Mn(iii) complexes." Dalton Transactions 48, no. 36 (2019): 13799–812. http://dx.doi.org/10.1039/c9dt01652j.

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Sato, Hiroki, Yasuhide Inoue, and Yasumasa Koyama. "Characteristic Features of the C-Type Orbital-Ordered State in the Simple Perovskite Manganite Sr_1-_xNd_xMnO₃." Advanced Materials Research 922 (May 2014): 626–31. http://dx.doi.org/10.4028/www.scientific.net/amr.922.626.

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In the highly-correlated electronic system Sr1-xNdxMnO3, the C-type orbital-ordered (COO) state is present for 0.15<x<0.38, and its crystal structure with the tetragonal-I4/mcmsymmetry involves both theR25-type rotational displacement of MnO6octahedra and the Jahn-Teller distortion as a response of a lattice system to orbital ordering. To understand the details of the competition between the rotational displacement and the Jahn-Teller distortion, the formation of the COO state from the disordered cubic (DC) state with the space groupPm3mhas been investigated mainly by transmission electron microscopy. It was found that, when the temperature was lowered from the DC state forx= 0.20, for instance, COO regions with the tetragonal symmetry, exhibiting a {110}DCbanded structure, were locally formed in the matrix below about 330 K. The subsequent aging at 300 K resulted in the growth of COO regions; that is, the time-relaxation phenomenon. Because of the presence of antiphase boundaries for the rotational displacement in the matrix, the crystal structure of the matrix should also have the tetragonal symmetry. In other words, it is understood that the coexistence state appearing just after cooling from the DC state consists of two tetragonal regions with different c/a values. The coexistence state is apparently characteristic of the competition between the rotational displacement and the Jahn-Teller distortion for the formation of the COO state.

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Hirai, Shigeto, Shunsuke Yagi, Akihiro Seno, Masaya Fujioka, Tomoya Ohno, and Takeshi Matsuda. "Enhancement of the oxygen evolution reaction in Mn3+-based electrocatalysts: correlation between Jahn–Teller distortion and catalytic activity." RSC Advances 6, no. 3 (2016): 2019–23. http://dx.doi.org/10.1039/c5ra22873e.

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Konarov, Aishuak, Ji Ung Choi, Zhumabay Bakenov, and Seung-Taek Myung. "Revisit of layered sodium manganese oxides: achievement of high energy by Ni incorporation." Journal of Materials Chemistry A 6, no. 18 (2018): 8558–67. http://dx.doi.org/10.1039/c8ta02067a.

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Shang, Jing, Chun Li, Xiao Tang, Aijun Du, Ting Liao, Yuantong Gu, Yandong Ma, Liangzhi Kou, and Changfeng Chen. "Multiferroic decorated Fe2O3 monolayer predicted from first principles." Nanoscale 12, no. 27 (2020): 14847–52. http://dx.doi.org/10.1039/d0nr03391j.

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Liu, Wei-Wei, Da Wang, Zhifan Wang, Jianguo Deng, Woon-Ming Lau, and Yanning Zhang. "Influence of magnetic ordering and Jahn–Teller distortion on the lithiation process of LiMn2O4." Physical Chemistry Chemical Physics 19, no. 9 (2017): 6481–86. http://dx.doi.org/10.1039/c6cp08324b.

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We performed extensive first-principles studies on the magnetic ordering and Jahn–Teller (JT) distortion of spinel LiMn₂O₄, a promising candidate for cathode materials in Li-ion batteries.

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Konstantinova, Ekaterina I., Ilia A. Leonidov, Alexey A. Markov, Rina F. Samigullina, Andrey V. Chukin, and Ivan I. Leonidov. "The impact of morphotropy and polymorphism on electric properties of manganites: the case of Sr0.5Ca0.5Mn1−xVxO3−δ." Journal of Materials Chemistry A 8, no. 32 (2020): 16497–505. http://dx.doi.org/10.1039/d0ta03731a.

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Unraveling the relationship between temperature, concentration of donor ions, the Jahn–Teller distortion of MnO₆ octahedra and energy parameters which define the formation and mobility of charge carriers in electron-doped manganites.

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Yang, Shiyu, Wen Ye, Demei Zhang, Xiaoyu Fang, and Dongpeng Yan. "Layered double hydroxide derived bimetallic nickel–iron selenide as an active electrocatalyst for nitrogen fixation under ambient conditions." Inorganic Chemistry Frontiers 8, no. 7 (2021): 1762–70. http://dx.doi.org/10.1039/d0qi01437k.

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NiFe–LDH derived nickel–iron selenide can cause an NRR positive process due to the exposure of N₂ adsorption sites resulting from the lattice distortion related to the Jahn–Teller effect after selenization.

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