Journal ArticleDOI
Effect of Al-doping on lithium nickel oxides
TLDR
In this article, the electronic structures of LiNiO2, LiAlO2 and LiNi0.5O2 were investigated using density-functional theory in the local density approximation (LDA).About:
This article is published in Journal of Power Sources.The article was published on 2004-05-03. It has received 26 citations till now. The article focuses on the topics: Lithium oxide & Lithium.read more
Citations
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Synthesis of LiNi0.8Co0.15Al0.05O2 with 5-sulfosalicylic acid as a chelating agent and its electrochemical properties
TL;DR: LiNi0.8Co0.15Al0.05O2 (LNCA) cathode material with excellent electrochemical performance for lithium-ion batteries is successfully synthesized with the precursor of Ni0.5Al 0.05(OH)2 by a continuous co-precipitation method as discussed by the authors, where a more environmentally friendly chelating agent, 5-sulfosalicylic acid (SSA, H3L), stable as well as non-toxic, is adopted in the synthesis process for the first time instead of traditional NH
Journal ArticleDOI
Unraveling the Effects of Al Doping on the Electrochemical Properties of LiNi0.5Co0.2Mn0.3O2 Using First Principles
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Experimental and First-Principles Thermodynamic Study of the Formation and Effects of Vacancies in Layered Lithium Nickel Cobalt Oxides
TL;DR: In this article, the formation of vacancies and the structural stability of layered lithium nickel oxide (LNO)-based cathode materials are investigated by first-principles density functional theory calculations.
Journal ArticleDOI
First principles study of dopant solubility and defect chemistry in LiCoO2
TL;DR: In this article, the defect formation energy and equilibrium concentrations of doped ions in LiCoO2 are estimated as extrinsic point defects, as well as those of the native defects, using first-principles calculations.
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Impedance as a Tool for Investigating Aging in Lithium-Ion Porous Electrodes II. Positive Electrode Examination
TL;DR: In this article, high power positive LixNi0.8Co0.15Al0.05O2 composite porous electrodes are known to be the main source of impedance increase in batteries based on GEN2 chemistry.
References
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Journal ArticleDOI
Self-Consistent Equations Including Exchange and Correlation Effects
Walter Kohn,L. J. Sham +1 more
TL;DR: In this paper, the Hartree and Hartree-Fock equations are applied to a uniform electron gas, where the exchange and correlation portions of the chemical potential of the gas are used as additional effective potentials.
Journal ArticleDOI
Full-potential, linearized augmented plane wave programs for crystalline systems
TL;DR: The WIEN package as discussed by the authors uses LAPW's to calculate the LSDA total energy, spin densities, Kohn-Sham eigenvalues, and the electric field gradients at nuclear sites for a broad variety of space groups.
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Full-potential self-consistent linearized-augmented-plane-wave method for calculating the electronic structure of molecules and surfaces: O 2 molecule
TL;DR: In this article, the authors generalized the linearized-augmented-plane-wave (LAPW) method for thin films by removing the remaining shape approximation to the potential inside the atomic spheres, and implemented a new technique for solving Poisson's equation for a general charge density and potential is described and implemented in the film LAPW method.
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Ab initio study of lithium intercalation in metal oxides and metal dichalcogenides
TL;DR: In this article, the average voltage to intercalate lithium in various metal oxides was studied and it was found that Li is fully ionized in the intercalated compounds with its charge transferred to the anion and to the metal.