Large-radius bipolaron and the polaron–polaron interaction

Kashirina, N. I.; Лахно, В. Д.

doi:10.3367/ufne.0180.201005a.0449

Cited by 26 publications

(23 citation statements)

References 146 publications

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“…But the process is slightly different: when one electron is added to the Li 32 Mn 16 O 48 model, the formation of an electron polaron is not observed, even though an initial perturbation was introduced in the Mn-O bonds. 64 The exchange interactions between polaron electrons in the singlet state will attract the neighboring polarons and stabilize the bipolaron system, whereas Coulomb repulsion will keep the polarons at a proper distance. In the laboratory, the initial perturbation required to activate the polaron formation might be achieved through thermodynamic vibrations, with an estimated activation energy of only 0.05 eV.…”

Section: Mno 3 Phasementioning

confidence: 99%

Ab initio study of doping effects on LiMnO₂ and Li₂MnO₃ cathode materials for Li-ion batteries

et al. 2015

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For the over-lithiated-oxides (OLOs), a composite of layered Li 2 MnO 3 and LiMO 2 (M = Mn, Co, Ni), the Li 2 MnO 3 part is not stable after the 1st charge-discharge cycle and partly transforms into layered LiMnO 2 , which in practice indicates that the phase used is actually a mixture of both Li 2 MnO 3 and LiMnO 2 . In the present work, the influences of 10 cationic (Mg, Ti, V, Nb, Fe, Ru, Co, Ni, Cu, Al) and 2 anionic (N, F) dopants on the phase stability, redox potential, ionic and electronic conductivity of both Li 2 MnO 3 and LiMnO 2 are investigated in detail using density functional theory. The calculations show that all the cationic dopants and F can be thermodynamically stable into the layered structures. The redox potential of both oxides is quite sensitive to some of the dopants, like V, Nb, Ru, due to the appearance of gap states introduced by those dopants. The Jahn-Teller effect has a strong influence on the Li vacancy diffusion behavior in both LiMnO 2 and its doped phases. Li vacancy diffusion behavior in Li 2 MnO 3 , including both interlayer and intralayer pathways, is relatively more complex and some dopants like Mg, Ti, Nb, Ru can decrease the barriers of the diffusion paths. The calculations also show the evidences of hole polaron formation in LiMnO 2 and electron polaron formation in Li 2 MnO 3 which should be the reason why these phases have low electronic conductivities. Based on these findings, possible ways to improve the electronic conductivity through the doping process are discussed.

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Section: Mno 3 Phasementioning

confidence: 99%

Ab initio study of doping effects on LiMnO₂ and Li₂MnO₃ cathode materials for Li-ion batteries

et al. 2015

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“…23,24 It has been found that the probability of bipolaron formation increases with decreasing dimensions or increase in the crystal anisotropy. 25 Variational studies of the region arXiv:1201.1400v2 [cond-mat.str-el] 26 Jun 2012…”

Section: 8mentioning

confidence: 99%

Mobile small bipolarons on a three-dimensional cubic lattice

2012

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We use numerically exact quantum Monte Carlo (QMC) to compute the properties of three dimensional bipolarons for interaction strengths where perturbation theory fails. For intermediate electron-phonon coupling and Hubbard U , we find that bipolarons can be both small and light, a prerequisite for bipolaron superconductivity. We use the QMC results to make estimates of transition temperatures, which peak at between 90 − 120 K and are demonstrated to be insensitive to Coulomb repulsion and impurities.

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“…Here a p is a polaron radius equalling a p ≈ 3a [36], (a = 5.1Å is a lattice constant for LiNbO 3 ), D(E) is energy density of localized states near Fermi level, λ = 1.6 is a dimensionless constant [37]. Also, hopping distance and effective defect concentration can be calculated using the following expressions [12]:…”

Section: Resultsmentioning

confidence: 99%

Influence Sputtering Conditions on Electrical Characteristics of Si-LiNbO₃Heterostructures Formed by Radio-Frequency Magnetron Sputtering

Sumets

Иевлев

Kostyuchenko

et al. 2014

Molecular Crystals and Liquid Crystals

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Polycrystalline LiNbO 3 films on (001)Si substrate were grown by radio-frequency magnetron sputtering process at different sputtering conditions. X-ray diffraction analysis showed that films formed in Ar environment (P = 5.0 × 10 −1 Pa) having two-phase composition (LiNbO 3 , LiNb 3 O 8 ) transformed into c-axes-oriented LiNbO 3 films when Ar pressure declined up to P = 1.5 × 10 −1 Pa. This induced an increase in positive oxide charge and coercive field due to formation of defects in the LiNbO 3 layer. Using Ar + O 2 reactive gas mixture led to decline in defect formation (positive oxide charge) and coercive field. Current-voltage and capacitance-voltage analyses demonstrated that barrier properties of the Si-LiNbO 3 heterojunctions are affected by the plasma composition.

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Large-radius bipolaron and the polaron–polaron interaction

Cited by 26 publications

References 146 publications

Ab initio study of doping effects on LiMnO₂ and Li₂MnO₃ cathode materials for Li-ion batteries

Ab initio study of doping effects on LiMnO₂ and Li₂MnO₃ cathode materials for Li-ion batteries

Mobile small bipolarons on a three-dimensional cubic lattice

Influence Sputtering Conditions on Electrical Characteristics of Si-LiNbO₃Heterostructures Formed by Radio-Frequency Magnetron Sputtering

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Large-radius bipolaron and the polaron–polaron interaction

Cited by 26 publications

References 146 publications

Ab initio study of doping effects on LiMnO2 and Li2MnO3 cathode materials for Li-ion batteries

Ab initio study of doping effects on LiMnO2 and Li2MnO3 cathode materials for Li-ion batteries

Mobile small bipolarons on a three-dimensional cubic lattice

Influence Sputtering Conditions on Electrical Characteristics of Si-LiNbO3Heterostructures Formed by Radio-Frequency Magnetron Sputtering

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Product

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Ab initio study of doping effects on LiMnO₂ and Li₂MnO₃ cathode materials for Li-ion batteries

Ab initio study of doping effects on LiMnO₂ and Li₂MnO₃ cathode materials for Li-ion batteries

Influence Sputtering Conditions on Electrical Characteristics of Si-LiNbO₃Heterostructures Formed by Radio-Frequency Magnetron Sputtering