D. Morgan

activity

20032005

collaborators

4 papers

cond-mat.mtrl-sci2005

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…

cond-mat.mtrl-sci2004

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…

cond-mat.mtrl-sci2004

Phase Separation in Li $_{x}$ FePO $_{4}$ 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 Li $_{x}$ FePO $_{4}$ compounds. Experimentally, Li $_{x}$ FePO $_{4}$ comp…

cond-mat.mtrl-sci2003

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…

Accuracy of ab initio methods in predicting the crystal structures of metals: review of 80 binary alloys

First-principles prediction of redox potentials in transition-metal compounds with LDA+U

Phase Separation in Lix​FePO4​ Induced by Correlation Effects

Predicting Crystal Structures with Data Mining of Quantum Calculations

Phase Separation in Li $_{x}$ FePO $_{4}$ Induced by Correlation Effects