Chemical Bondings around Intercalated Li Atoms in LiTiX<sub>2</sub> (X=S, Se, and Te)

Kim, Yang–Soo; Koyama, Yukinori; Tanaka, Isao; Adachi, Hirohiko

doi:10.1143/jjap.37.6440

Cited by 12 publications

(8 citation statements)

References 13 publications

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“…11.4. This provides evidence for the strong covalency between M (M ¼ transition metal) and X (X ¼ S and O), as discussed in our previous reports (Kim et al 1998;Koyama et al 1999a, b). Table 11.3 shows BOP between M-O and Li-O bonds and the ionicity of the Li atom of Li 1.1 Nb 0.9 O 2Ày and Li 1.1 V 0.9 O 2 , which belong to P63/mmc and R-3m respectively.…”

Section: Resultssupporting

confidence: 80%

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The DV-Xα Molecular-Orbital Calculation Method

Ishii¹,

Wakita²,

Ogasawara³

et al. 2015

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Section: Resultssupporting

confidence: 80%

“…Table 11.1 gives the average potential for lithium insertion in Li 1.1 M 0.9 O 2 obtained by first principle calculations; in these calculations, Li 2.1 M 0.9 O 2 was regarded as the charged state. The detailed calculation process has been described elsewhere Kim et al 1998;Koyama et al 1999a, b).…”

Section: Resultsmentioning

confidence: 99%

The DV-Xα Molecular-Orbital Calculation Method

Ishii¹,

Wakita²,

Ogasawara³

et al. 2015

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“…12 The electronic structure of lithium-intercalated TiS 2 was analyzed with finite-size cluster models at semi-empirical level and with first-principles methods. 13,14 Ionic relaxation and its effect on the electronic structure of Li intercalated metal dichalcogenides were studied with the ab initio pseudopotential method. 15 Orderdisorder transitions in Li x TiS 2 were investigated with a mean-field approach using a triangular lattice gas model.…”

Section: Introductionmentioning

confidence: 99%

Electric field gradient calculations forLixTiS2and comparison withLi
Bredow
¹
,
Heitjans
²
,
Wilkening
³

2004
Phys. Rev. B
95
6
87
0
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The elements of the electric field gradient tensor at Li position in the intercalation compound Li x TiS 2 (with x = 0.25, 0.33, 0.67, and 1.0) were calculated with first-principles methods and periodic supercell models. The theoretical results obtained with density functional and Hartree-Fock hybrid methods were compared with experimental field gradients extracted from 7 Li NMR spectra from the literature and from our measurements presented here. The dependence of calculated field gradients on the basis set and the explicit form of the exchange-correlation density functional was investigated. In agreement with earlier studies a pronounced effect of polarization functions at the Li site was observed. After optimization of internal degrees of freedom in LiTiS 2 all methods under consideration give quadrupole coupling constants in close agreement with experiment. For x Ͻ 1 the calculated quadrupole coupling constants were found to depend more sensitively on the method which was attributed to differences in the description of spin localization. The calculations allow one to distinguish between Li atoms placed at octahedral and tetrahedral interstitial sites of the host lattice TiS 2 .

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“…The structure is the same as for LiTiX 2 (X = S, Se and Te) [2,3] and AgTiTe 2 [4,5], alternatively described as Li/Ag ions having been intercalated in the van der Waals gap between the X-ions in the titanium dichalcogenide framework (CdI 2 -type). There also exist other 1:1:2 chalcogenide structures where the stacking sequence of the non-metal is based on mainly c c p instead, which results in longer c axes [6][7][8][9].…”

Section: Introductionmentioning

confidence: 99%