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4 papers · 2 filters
Experimental and theoretical evidence for pressure-induced metallization in FeO with the rock-salt type structure
Kenji Ohta, R. E. Cohen, Kei Hirose +3
Electrical conductivity of FeO was measured up to 141 GPa and 2480 K in a laserheated diamond-anvil cell. The results show that rock-salt (B1) type structured FeO metallizes at aro…
Spiral Chain O4 Form of Dense Oxygen
Li Zhu, Ziwei Wang, Yanchao Wang +3
Oxygen is in many ways a unique element: the only known diatomic molecular magnet and the capability of stabilization of the hitherto unexpected O8 cluster structure in its solid f…
First principles based atomistic modeling of phase stability in PMN-xPT
M. Sepliarsky, R. E. Cohen
We have performed molecular dynamics simulations using a shell model potential developed by fitting first principles results to describe the behavior of the relaxor-ferroelectric (…
Orbital ordering, ferroelasticity, and the large pressure induced volume collapse in PbCrO3
P. Ganesh, R. E. Cohen
We report a new tetragonal ground-state for perovskite-structured PbCrO3 from DFT+U calculations, and explain its anomalously large volume. The new structure is stabilized due to o…