Gerbrand Ceder

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A study of the average voltage to intercalate lithium in various metal oxides is presented. By combining the ab initio pseudopotential method with basic thermodynamics the average intercalation voltage can be predicted without the need for experimental data. This procedure is used to systematically study the effect of metal chemistry, anion chemistry, and(More)
This thesis explores important issues associated with the calculation of phase diagrams from first principles. A long standing limitation of first-principles phase diagram calculations is the difficulty to account for the impact of lattice vibrations on phase stability. The vast literature addressing this topic is thoroughly reviewed and a clear picture of(More)
Pyrite (FeS2), being a promising material for future solar technologies, has so far exhibited in experiments an open-circuit voltage (OCV) of around 0.2 V, which is much lower than the frequently quoted 'accepted' value for the fundamental bandgap of ∼0.95 eV. Absorption experiments show large subgap absorption, commonly attributed to defects or structural(More)
Development of materials that deliver more energy at high rates is important for high-power applications, including portable electronic devices and hybrid electric vehicles. For lithium-ion (Li+) batteries, reducing material dimensions can boost Li+ ion and electron transfer in nanostructured electrodes. By manipulating two genes, we equipped viruses with(More)
Predicting and characterizing the crystal structure of materials is a key problem in materials research and development. It is typically addressed with highly accurate quantum mechanical computations on a small set of candidate structures, or with empirical rules that have been extracted from a large amount of experimental information, but have limited(More)
Modern methods of quantum mechanics have proved to be effective tools to understand and even predict materials properties. An essential element of the materials design process, relevant to both new materials and the optimization of existing ones, is knowing which crystal structures will form in an alloy system. Crystal structure can only be predicted(More)
0927-0256/$ see front matter 2012 Elsevier B.V. A ⇑ Corresponding author. E-mail addresses: (S.P. Ong), wrich (A. Jain), gov (M. Kocher), (S. Cholia), dk (V.L. Chevrier), kapers (G. Ceder). URL:(More)
Diffusion constants are typically considered to be independent of particle size with the benefit of nanosizing materials arising solely from shortened transport paths. We show that for materials with one-dimensional atomic migration channels, the diffusion constant depends on particle size with diffusion in bulk being much slower than in nanoparticles. This(More)
Lithium-ion batteries are a key technology for multiple clean energy applications. Their energy and power density is largely determined by the cathode materials, which store Li by incorporation into their crystal structure. Most commercialized cathode materials, such as LiCoO(2) (ref. 1), LiMn(2)O(4) (ref. 2), Li(Ni,Co,Al)O(2) or Li(Ni,Co,Mn)O(2) (ref. 3),(More)