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The Role of hybridization in NaxCoO2 and the Effect of Hydration
C. A. Marianetti, G. Kotliar, G. Ceder
Density functional theory (DFT) within the local density approximation (LDA) is used to understand the electronic properties of Na1/3CoO2 and Na1/3CoO2(H2O)4/3, which was recently…
Predicting Crystal Structures with Data Mining of Quantum Calculations
Stefano Curtarolo, Dane Morgan, Kristin Persson +2
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 mech…
Using bond-length dependent transferable force constants to predict vibrational entropies in Au-Cu, Au-Pd, and Cu-Pd alloys
Eric J. Wu, Gerbrand Ceder, Axel van de Walle
A model is tested to rapidly evaluate the vibrational properties of alloys with site disorder. It is shown that length-dependent transferable force constants exist, and can be used…