329 citations · 391 across the 4 of their papers we have counts for
3 papers · 1 filter
Pressure-volume-temperature equation of state of MgSiO3 perovskite from molecular dynamics and constraints on lower mantle composition
Frederic C. Marton, Joel Ita, Ronald E. Cohen
The composition of the lower mantle can be investigated by examining densities and seismic velocities of compositional models as functions of depth. In order to do this it is neces…
Vacancy Formation Energy at High Pressures in Tantalum
Sonali Mukherjee, R. E. Cohen, Oguz Gulseren
We have computed the variation of the vacancy formation energy with pressure for Ta. Total energy calculations were performed for 16 and 54 atom supercells using a mixed basis pseu…
Metal-insulator and magnetic collapse transitions in FeO at high pressure: predictions of the LDA+U method
S. A. Gramsch, R. E. Cohen, S. Y. Savrasov
The accuracy of LDA + U total energies is tested by predicting the high pressure behavior of rocksalt-structured FeO, including metal-insulator and magnetic transitions, equation o…