Infrared reflectivity and Raman scattering of lithium oxide single crystals

Ohteki, Toshiaki; Shindo, Isamu

doi:10.1016/0038-1098(84)90126-1

Cited by 58 publications

(42 citation statements)

References 16 publications

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“…With the ͑s , p , d͒ basis set, we found negligible influence on the Born charge from the two-body contributions outside of the reference unit cell. Thus, our calculations, as per optical sum rule, predict a value of Born charge of Li to be close to 0.91, in very good agreement with the experimental results, 7 with the error being less than 5%. In order to obtain a pictorial view of electronic structure in the material, in Fig.…”

Section: A LI 2 Osupporting

confidence: 85%

“…Noting that the obtained effective charge is quite different from the nominal value of unity, they argued on the result which suggests that Li 2 O has partially covalent character. 7 Next, we argue, however, that the effective charge reported by Osaka and Shindo is actually the Szigeti charge 18 and not the Born charge. The shell-model value of 0.61 of the effective charge of Li was computed by Osaka and Shindo 7 using the expression for the fluorite structure derived by Axe,19 …”

Section: A LI 2 Omentioning

confidence: 67%

“…Therefore, they speculated whether the nature of chemical bond in the substance is partly covalent. 7 In this work, we present a careful investigation of this subject and resolve the controversy by showing that the effective charge reported by Osaka and Shindo 7 was the Szigeti charge and not the Born charge. Once the Born charge is computed from the Szigeti charge, its experimental value of 0.95 is in excellent agreement with our theoretical value of 0.91 and much closer to the nominal value.…”

Section: Introductionmentioning

confidence: 85%

“…In light of these arguments, it is interesting to examine the results of the experiments of Osaka and Shindo 7 performed on the single crystals of Li 2 O, where they measured the frequencies of fundamental optical and Raman active modes using infrared and Raman spectroscopy. Using the measured frequencies and several other parameters, the authors fitted their data both to rigid-ion and shell models of lattice dynamics to obtain values for Li effective charges of 0.58 and 0.61, 7 respectively. Noting that the obtained effective charge is quite different from the nominal value of unity, they argued on the result which suggests that Li 2 O has partially covalent character.…”

Section: A LI 2 Omentioning

confidence: 99%

“…Li 2 O is a technologically important material with possible applications in thermonuclear reactors, 7 as also in solid-state batteries. 8 Based upon their infrared reflectivity and Raman scattering based experiment on Li 2 O, Osaka and Shindo 7 reported the value of effective charge of Li ions to be in the range of 0.58-0.61, a value much smaller compared to the nominal value of unity expected in an ionic material.…”

Section: Introductionmentioning

confidence: 99%

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Ab initioWannier-function-based correlated calculations of Born effective charges of crystallineLi2Oand LiCl

Sony

Shukla

2008

Phys. Rev. B

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In this paper, we have used our recently developed ab initio Wannier-function-based methodology to perform extensive Hartree-Fock and correlated calculations on Li 2 O and LiCl to compute their Born effective charges. Results thus obtained are in very good agreement with the experiments. In particular, for the case of Li 2 O, we resolve a controversy originating in the experiment of Osaka and Shindo ͓Solid State Commun. 51, 421 ͑1984͔͒ who had predicted the effective charge of Li ions to be in the range of 0.58-0.61, a value much smaller compared to its nominal value of unity, thereby, suggesting that the bonding in the material could be partially covalent. We demonstrate that effective charge computed by Osaka and Shindo is the Szigeti charge, and once the Born charge is computed, it is in excellent agreement with our computed value. Mulliken population analysis of Li 2 O also confirms ionic nature of the bonding in the substance.

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Section: A LI 2 Osupporting

confidence: 85%

Section: A LI 2 Omentioning

confidence: 67%

Section: Introductionmentioning

confidence: 85%

Section: A LI 2 Omentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Ab initioWannier-function-based correlated calculations of Born effective charges of crystallineLi2Oand LiCl

Sony

Shukla

2008

Phys. Rev. B

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Elucidating the Step‐Wise Solid Electrolyte Interphase Formation in Lithium‐Ion Batteries with Operando Raman Spectroscopy

Gogoi

Melin

Berg

2022

Adv Materials Inter

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The solid electrolyte interphase (SEI) is arguably one of the most critical components of the Li‐ion cell. Despite decades of studies of the SEI, its intrinsic complexity and the lack of suitable characterization tools still prevent a real consensus on the governing mechanisms to be reached. Herein, operando Raman spectroscopy supported by complimentary online electrochemical mass spectrometry is employed to study the SEI formation on Au in a model electrolyte based on LiClO4 in ethylene carbonate (EC). Both the electrolyte itself and cell contaminants, such as O2, CO2, and H2O, contribute in stepwise electro‐/chemical processes to the build‐up of the SEI. Effects associated with electrode/electrolyte double‐layer charging, electrode adsorbate polarization (stark effect), and SEI dissolution are discerned. Lithium carbonate and lithium oxide are identified as major products formed already ≈2 V versus Li+/Li. Although Raman spectroscopy provides deeper insights into the underlying mechanisms, complementary techniques are necessary to support spectral interpretations. Classical challenges in the field of surface science, such as contaminations, have to be systematically addressed if the puzzle of the SEI ever will be completed.

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Photocatalytic Activity and Selectivity of ZnO Materials in the Decomposition of Organic Compounds

Lin¹,

Cojocaru²,

Chou³

et al. 2013

ChemCatChem

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ZnO and Li‐doped ZnO photocatalysts were prepared by using a solvothermal method, aided by a supercritical drying technique. The structure and morphology of the photocatalysts were investigated by using SEM, X‐ray diffraction (XRD), UV/Vis and Raman spectroscopy. The photocatalytic activity and selectivity were investigated in the aqueous‐phase photodegradation of methylene blue and phenol as model reactions. Herein, it is reported for the first time that Li doping can lead to significant deactivation of the photocatalytic activity (i.e., decreased oxidization capability) of ZnO materials. The distribution of intermediate products (i.e., selectivity) was also significantly modified in the decomposition of phenol catalyzed by Li‐doped ZnO compared to that catalyzed by ZnO. Photoluminescence (PL) and soft X‐ray absorption spectroscopy (XAS) studies suggested that dopant‐induced surface‐defect states acted as electron–hole combination centers and changed the adsorbate/surface binding, thus causing the deactivation of photocatalytic activity and altering the photocatalytic selectivity in Li‐doped ZnO materials.

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Infrared reflectivity and Raman scattering of lithium oxide single crystals

Cited by 58 publications

References 16 publications

Ab initioWannier-function-based correlated calculations of Born effective charges of crystallineLi2Oand LiCl

Ab initioWannier-function-based correlated calculations of Born effective charges of crystallineLi2Oand LiCl

Elucidating the Step‐Wise Solid Electrolyte Interphase Formation in Lithium‐Ion Batteries with Operando Raman Spectroscopy

Photocatalytic Activity and Selectivity of ZnO Materials in the Decomposition of Organic Compounds

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