Search Results - "Ceder, G."

Kinetics of non-equilibrium lithium incorporation in LiFePO4 by Malik, Rahul, Zhou, Fei, Ceder, G.

“…The energy and power density of lithium-ion batteries depends to a large extent on storing lithium by incorporation in the crystal structure of the cathode…”
Get full text

Named Entity Recognition and Normalization Applied to Large-Scale Information Extraction from the Materials Science Literature by Weston, L, Tshitoyan, V, Dagdelen, J, Kononova, O, Trewartha, A, Persson, K. A, Ceder, G, Jain, A

“…The number of published materials science articles has increased manyfold over the past few decades. Now, a major bottleneck in the materials discovery…”
Get full text

Efficient band gap prediction for solids by Chan, M K Y, Ceder, G

“…An efficient method for the prediction of fundamental band gaps in solids using density functional theory (DFT) is proposed. Generalizing the Delta…”
Get full text

Li diffusion in LiCoO2 thin films prepared by pulsed laser deposition by HUI XIA, LI LU, CEDER, G

“…Preferred c-axis oriented LiCoO2 thin films were prepared on a Si substrate by pulsed laser deposition (PLD). The chemical diffusion coefficients, , of Li in…”
Get full text

A First-Principles Approach to Studying the Thermal Stability of Oxide Cathode Materials by Wang, L, Maxisch, T, Ceder, G

“…We present a new method for predicting the thermodynamics of thermal degradation of charged cathode materials for rechargeable Li batteries and demonstrate it…”
Get full text

The effect of lattice vibrations on substitutional alloy thermodynamics by van de Walle, A., Ceder, G.

Get full text

First-principles prediction of redox potentials in transition-metal compounds with LDA+U by ZHOU, F, COCOCCIONI, M, MARIANETTI, C. A, MORGAN, D, CEDER, G

Get full text

Hybrid density functional calculations of redox potentials and formation energies of transition metal compounds by Chevrier, V. L., Ong, S. P., Armiento, R., Chan, M. K. Y., Ceder, G.

“…We compare the accuracy of conventional semilocal density functional theory (DFT), the DFT+U method, and the Heyd-Scuseria-Ernzerhof (HSE06) hybrid functional…”
Get full text

New Insight on the Unusually High Ionic Mobility in Chevrel Phases by Levi, E, Gershinsky, G, Aurbach, D, Isnard, O, Ceder, G

“…Chevrel Phases (CPs), M x Mo6T8 (M = metal, T = S, Se) are unique materials, which allow for a fast and reversible insertion of various cations at RT. Earlier,…”
Get full text

A Combined Computational/Experimental Study on LiNi1/3Co1/3Mn1/3O2 by Hwang, B. J, Tsai, Y. W, Carlier, D, Ceder, G

“…A combined computational/experimental study on LiNi1/3Co1/3Mn1/ 3O2 is presented. Both density functional theory and experiments are used to probe the active…”
Get full text

Response to “unsupported claims of ultrafast charging of Li-ion batteries” by Ceder, G., Kang, B.

Get full text

The alloy theoretic automated toolkit: A user guide by van de Walle, A., Asta, M., Ceder, G.

“…Although the formalism that allows the calculation of alloy thermodynamic properties from first-principles has been known for decades, its practical…”
Get full text

High-throughput screening of perovskite alloys for piezoelectric performance and thermodynamic stability by Armiento, R., Kozinsky, B., Hautier, G., Fornari, M., Ceder, G.

“…We screen a large chemical space of perovskite alloys for systems with optimal properties to accommodate a morphotropic phase boundary (MPB) in their…”
Get full text

Lithium diffusion mechanisms in layered intercalation compounds by Van der Ven, A., Ceder, G.

“…We investigate the mechanisms of lithium diffusion in layered intercalation compounds from first-principles. We focus on Li x CoO 2 and find that lithium…”
Get full text

Automating first-principles phase diagram calculations by VAN DE WALLE, A, CEDER, G

“…Devising a computational tool that assesses the thermodynamic stability of materials is among the most important steps required to build a 'virtual…”
Get full text

First-principles study of native point defects in ZnO by Kohan, A. F., Ceder, G., Morgan, D., Van de Walle, Chris G.

“…The characterization of native point defects in ZnO is still a question of debate. For example, experimental evidence for ZnO with an excess of Zn is…”
Get full text

In-Situ X-ray Absorption Spectroscopic Study on Variation of Electronic Transitions and Local Structure of LiNi1/3Co1/3Mn1/3O2 Cathode Material during Electrochemical Cycling by Tsai, Y. W, Hwang, B. J, Ceder, G, Sheu, H. S, Liu, D. G, Lee, J. F

“…In-situ X-ray absorption spectroscopic investigations have been carried out to examine the changes of the electronic transitions and local structure at the Mn,…”
Get full text

First principles calculation of the interdiffusion coefficient in binary alloys by VAN DER VEN, A, CEDER, G

“…The atomic mechanisms of diffusion in alloys are complex due to the variations of migration energies with environment and the correlations induced by…”
Get full text

Surface segregation and ordering of alloy surfaces in the presence of adsorbates by HAN, B. C, VAN DER VEN, A, CEDER, G, HWANG, Bing-Joe

Get full text

Ordering in Li x (Ni 0.5Mn 0.5)O 2 and its relation to charge capacity and electrochemical behavior in rechargeable lithium batteries by Van der Ven, A., Ceder, G.

“…Li(Ni 0.5Mn 0.5)O 2 is an exciting new Li-intercalation material for which high reversible capacity in rechargeable lithium batteries has been demonstrated,…”
Get full text