Discovery of a Neutral-to-Ionic Phase Transition in Organic Materials

Torrance, J. B.; Vazquez, J. E.; Mayerle, J. J.; Lee, V. Y.

doi:10.1103/physrevlett.46.253

Cited by 653 publications

(479 citation statements)

References 9 publications

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“…In Figure 3, the p-T-phase diagram is depicted that is composed of several studies of different properties, i.e., electric transport [11], optical measurements [14,21,[28][29][30][31][32][33], neutron scattering experiments and 35 Cl NQR [34,35]. The phase diagram reveals similarities to a solid-liquid-gas phase diagram with a triple point at 210 K and 500 MPa where all three phases coexist.…”

Section: Parametermentioning

confidence: 99%

“…Two of the three modes can be assigned-in accordance to the values in Table C2-to ν 22 (b 2u ) and ν 13 (b 1u )-modes. The third maximum cannot be ascribed to a specific vibration; it may be the emv-coupled a g or the second harmonic of the ν 14 -mode.…”

Section: B-directionmentioning

confidence: 99%

“…In order to better understand the neutral-ionic phase transition, let us consider the total energy [13,14] E tot (ρ) = (I − compete with each other. In the case of TTF-CA, the ionization energy of TTF is I = 6.2 − 6.8 eV [15][16][17][18] and the electron affinity of CA is A = 2.8 eV [19], resulting in I − A = 3.7 eV with I = 6.5 eV for TTF.…”

Section: Introductionmentioning

confidence: 99%

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Infrared Investigations of the Neutral-Ionic Phase Transition in TTF-CA and Its Dynamics

Dressel

Peterseim

2017

Crystals

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Abstract:The neutral-ionic phase transition in TTF-CA was investigated by steady-state and time-resolved infrared spectroscopy. We describe the growth of high-quality single crystals and their characterization. Extended theoretical calculations were performed in order to obtain the band structure, the molecular vibrational modes and the optical spectra along all crystallographic axes. The theoretical results are compared to polarization-dependent infrared reflection experiments. The temperature-dependent optical conductivity is discussed in detail. We study the photo-induced phase transition in the vicinity of thermally-induced neutral-ionic transition. The observed temporal dynamics of the photo-induced states is attributed to the random-walk of neutral-ionic domain walls. We simulate the random-walk annihilation process of domain walls on a one-dimensional chain.

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Section: Parametermentioning

confidence: 99%

Section: B-directionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Infrared Investigations of the Neutral-Ionic Phase Transition in TTF-CA and Its Dynamics

Dressel

Peterseim

2017

Crystals

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“…The structural information has provided valuable aspects in connection with the reaction process, molecular and solid-state properties, and ionicity () of the D-%-A solids. 939,949,[963][964][965] Although the ionicity of the intermolecular CT compounds has been quantitatively discussed in the description of electronic properties 155,164,184 and phase transitions (Peierls, Mott, charge order, neutral-ionic) 178,208,966 of organic (super)-conductors, not so many quantitative experiments concerning functionality vs have been done for the intramolecular CT compounds except for a few cases, [946][947][948] Here, we present an evaluation of the intramolecular CT degree from the solvatochromic shift, and the crystal and molecular structures of D-%-A compounds I n -3CNQ-R (n: alkyl chain C n H 2nþ1 attached to indoline (I) moiety, R: substituents attached to 3CNQ moiety, see Fig. 134) prepared by the Storkenamine type reaction between I and TCNQ derivatives (R-TCNQ), and discuss the relation between the ionicity and the calculated molecular polarizability () and hyperpolarizability ( and ).…”

mentioning

confidence: 99%

Development of Conductive Organic Molecular Assemblies: Organic Metals, Superconductors, and Exotic Functional Materials

Saito¹,

Yoshida²

2007

Bulletin of the Chemical Society of Japan

370

127

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“…(1) represents the Ionic Hubbard Model (IHM) [9][10][11][12][13][14][15] , which was used to describe the neutral-ionic phase transition in mixed-stack charge transfer crystals [16][17][18][19] . As pointed out by Fabrizio, Gogolin and Nersesyan 9 , there exists an unusual spontaneously dimerized insulator phase, the BOW phase, which separates the BI from the Mott insulator (MI) phase 9 .…”

mentioning

confidence: 99%

Study of the ionic Peierls-Hubbard model using density matrix renormalization group methods

Zhang¹,

Wu²,

Lin³

2005

Phys. Rev. B

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Density matrix renormalization group methods are used to investigate the quantum phase diagram of a one-dimensional half-filled ionic Peierls-Hubbard model at the antiadiabatic limit where quantum phonon fluctuations are taken into account partially. We found that two continuous phase transitions always exist from dimerized spin-gapped (bond-order-wave) state to band-insulator and undimerized spin-gapless (Mott-insulator) phase while undimerized spin-gapless phase vanishes at the adiabatic limit. Our results indicate that quantum phonon fluctuations, electron-electron interaction and ionic potential combine in the formation of the bond-order wave phase. The response of correlated electrons to lattice distortions in solids has been extensively studied over the years, due to its important role in several classes of materials including high-T c cuprates, colossal magnetoresistance manganites, conducting polymers and organic chargetransfer salts. As a good example, the Peierls-Hubbard model, with on-site Coulomb repulsion and lattice displacement, is a simple yet nontrivial model that exhibits a rich ground state phase diagram. Strong correlations lead to the separation of charge and spin excitations 1 while quantum phonon fluctuations can destroy an ordered gapped state 2-4 . Taking them both into consideration is essential for a full understanding of the nature of these materials.With the inclusion of additional terms to the PeierlsHubbard Hamiltonian on different physics background, various one-dimensional correlated electronic models were actively studied recently such as the ionic PeierlsHubbard model 5-8 which is defined as follows

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Discovery of a Neutral-to-Ionic Phase Transition in Organic Materials

Cited by 653 publications

References 9 publications

Infrared Investigations of the Neutral-Ionic Phase Transition in TTF-CA and Its Dynamics

Infrared Investigations of the Neutral-Ionic Phase Transition in TTF-CA and Its Dynamics

Development of Conductive Organic Molecular Assemblies: Organic Metals, Superconductors, and Exotic Functional Materials

Study of the ionic Peierls-Hubbard model using density matrix renormalization group methods

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