F. Zhou

collaborators

2 papers

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…

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

Phase Separation in Lix​FePO4​ Induced by Correlation Effects

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