4 papers · 1 filter
Accuracy of ab initio methods in predicting the crystal structures of metals: review of 80 binary alloys
Stefano Curtarolo, Dane Morgan, Gerbrand Ceder
Predicting and characterizing the crystal structure of materials is a key problem in materials research and development. We report the results of ab initio LDA/GGA computations for…
First-principles prediction of redox potentials in transition-metal compounds with LDA+U
Fei Zhou, Matteo Cococcioni, Chris A. Marianetti +2
First-principles calculations within the Local Density Approximation (LDA) or Generalized Gradient Approximation (GGA), though very successful, are known to underestimate redox pot…
Phase Separation in LiFePO Induced by Correlation Effects
F. Zhou, C. A. Marianetti, M. Cococcioni +2
We report on a significant failure of LDA and GGA to reproduce the phase stability and thermodynamics of mixed-valence LiFePO compounds. Experimentally, LiFePO comp…
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…