LixCoO2 (0&lt;x&lt;-1): A new cathode material for batteries of high energy density

Mizushima, Koichi; Jones, P. C.; Wiseman, Philip J.; Goodenough, John B

doi:10.1016/0025-5408(80)90012-4

Cited by 3,323 publications

(1,745 citation statements)

References 8 publications

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“…All the structures were optimized after doping. For GGA and GGA+U, the final optimized structure for LiM 0.5 Mn 1.5 O 4 was found to be base centered monoclinic and for LiMMnO 4 it was found to be body centered orthorhombic. Fig.…”

Section: B Doped Limn 2 Omentioning

confidence: 98%

“…In the pristine structure the Mn atoms were replaced by M (Cr and Mg) one by one so as to obtain LiCr x Mn 2-x O 4 and LiMg x Mn 2-x O 4 for x=0.5, 1.0. All the structures were optimized after doping.…”

Section: B Doped Limn 2 Omentioning

confidence: 99%

“…Spinel LiMn 2 O 4 and layered LiMnO 2 are being used as lithium ion battery cathode materials [1][2][3][4][5][6]. LiMn 2 O 4 is known to be cubic spinel at room temperature.…”

Section: Introductionmentioning

confidence: 99%

“…A study on chromium doped LiMn 2 O 4 using the local density approximation (LDA) has been carried out by Shi et al [18]. Spin polarized (anti-ferromagnetic) generalized gradient approximation (GGA) calculations were performed only for the end compounds such as LiMn 2 O 4 and LiCrMnO 4 . Mishra and Ceder, in their study on structural stability of lithium manganese oxides, have stressed the use of GGA.…”

Section: Introductionmentioning

confidence: 99%

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Suppression of Jahn–Teller distortion by chromium and magnesium doping in spinel LiMn2O4: A first-principles study using GGA and GGA+U

Singh

Gupta

Prasad

et al. 2009

Journal of Physics and Chemistry of Solids

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The effect of doping spinel LiMn 2 O 4 with chromium and magnesium has been studied using the first-principles spin density functional theory within GGA (generalized gradient approximation) and GGA+U. We find that GGA and GGA+U give different ground states for pristine LiMn 2 O 4 and same ground state for doped systems. For LiMn 2 O 4 the body centered tetragonal phase was found to be the ground state structure using GGA and face centered orthorhombic using GGA+U, while for LiM 0.5 Mn 1.5 O 4 (M= Cr or Mg) it was base centered monoclinic and for LiMMnO 4 (M= Cr or Mg) it was body centered orthorhombic in both GGA and GGA+U. We find that GGA predicts the pristine LiMn 2 O 4 to be metallic while GGA+U predicts it to be the insulating which is in accordance with the experimental observations. For doped spinels, GGA predicts the ground state to be half metallic while GGA+U predicts it to be insulating or metallic depending on the doping concentration. GGA+U predicts insulator-metal-insulator transition as a function of doping in case of Cr and in case of Mg the ground state is found to go from insulating to a half metallic state as a function of doping. Analysis of the charge density and the density of 2 states suggest a charge transfer from the dopants to the neighboring oxygen atoms and manganese atoms. We have calculated the Jahn-Teller active mode displacement Q 3 for doped compounds using GGA and GGA+U. The bond lengths calculated from GGA+U are found to be in better agreement with the experimental bond lengths. Based on the bond lengths of metal and oxygen, we have also estimated the average oxidation states of the dopants.

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Section: B Doped Limn 2 Omentioning

confidence: 98%

Section: B Doped Limn 2 Omentioning

confidence: 99%

“…Spinel LiMn 2 O 4 and layered LiMnO 2 are being used as lithium ion battery cathode materials [1][2][3][4][5][6]. LiMn 2 O 4 is known to be cubic spinel at room temperature.…”

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Suppression of Jahn–Teller distortion by chromium and magnesium doping in spinel LiMn2O4: A first-principles study using GGA and GGA+U

Singh

Gupta

Prasad

et al. 2009

Journal of Physics and Chemistry of Solids

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“…In particular, there have been many studies on cobalt-based A x CoO 2 because the A + concentration is easily controlled and these oxides possess a two-dimensional electronic structure. Li x CoO 2 (0 ≤ x ≤ 1) is one of the best cathode active materials in commercial Li-ion batteries because the Li + concentration can be controlled by an electrochemical process [33,34]. Meanwhile, Na x CoO 2 (x ∼ 0.8) is a promising thermoelectric material, which can directly convert a temperature difference into electricity.…”

Section: Na ≈2/3 Mno 2 Epitaxial Filmmentioning

confidence: 99%

Fabrication, Characterization, and Modulation of Functional Nanolayers

Ohta

Hiramatsu

2018

Nanoinformatics

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Regions of a few nanometers at the surface or interface of a material exhibit various functional properties, which differ from those of the bulk because the electrons and/or ions receive different potentials due to the incoherent atomic arrangement. High-quality epitaxial films of functional materials called "nanolayers" are important to utilize such functional properties. However, fabrication of high-quality nanolayers of complex materials with complicated crystal structures is usually challenging due to the difference in the thermochemical properties of the constituents. In this chapter, epitaxial growth techniques, especially "reactive solid-phase epitaxy" of functional oxides and chalcogenides, are reviewed based on the authors' efforts. Additionally, this chapter reviews several modulation methods of optical, electrical, and magnetic properties of functional oxide nanolayers.

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Surface and bulk composition of lithium manganese oxides

Regan

Groutso

Metson

et al. 1999

Surf. Interface Anal.

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Lithium manganese oxides, and in particular the spinel-structured LiMn 2 O 4 , have been investigated as potential active cathode materials for lithium ion batteries. Recently both orthorhombic and monoclinic LiMnO 2 have attracted considerable attention. It has been reported that Al doping allows the preparation of monoclinic LiAl x Mn 1−x O 2 under suitable reaction conditions, and furthermore improves the capacity retention of both o-LiAl x Mn 1−x O 2 and m-LiAl x Mn 1−x O 2 . The aim of this study was to elucidate the structural effects of Al doping with particular attention to the surface properties of the material. X-ray diffraction data reveal that Al induces monoclinic stacking faults in orthorhombic LiAl x Mn 1−x O 2 and at Al contents of ~5% the preferred cation ordering becomes that of monoclinic LiAl x Mn 1−x O 2 . X-ray photoelectron spectroscopy measurements show that the Al is homogeneously incorporated throughout the grains up to its solubility limit, and no surface enrichment of Al is observed. The XPS data indicate that Mn in the near-surface region of the material is predominantly present in its Y3 oxidation state, even when annealed to temperatures of up to 250 °C.

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LixCoO2 (0<x<-1): A new cathode material for batteries of high energy density

Cited by 3,323 publications

References 8 publications

Suppression of Jahn–Teller distortion by chromium and magnesium doping in spinel LiMn2O4: A first-principles study using GGA and GGA+U

Suppression of Jahn–Teller distortion by chromium and magnesium doping in spinel LiMn2O4: A first-principles study using GGA and GGA+U

Fabrication, Characterization, and Modulation of Functional Nanolayers

Surface and bulk composition of lithium manganese oxides

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