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57 papers
First-principles thermal equation of state of fcc iridium
Kai Luo, Ruifeng Lu, R. E. Cohen
The thermal equation of states for fcc iridium (Ir) is obtained from first-principles molecular dynamics up to 3000 K and 540 GPa. The equation of state (EoS) is globally fitted to…
First-principles Calculations of Raman and Infrared Spectroscopy For Phase Identification and Strain Calibration of Hafnia
Aldo Raeliarijaona, R. E. Cohen
Using density functional perturbation theory (DFPT) we computed the phonon frequencies, Raman and IR activities of hafnia polymorphs (P4nmc, Pca2, Pmn2, Pbca OI,…
Stable Polar Oxynitrides through Epitaxial Strain
Li Zhu, Hiroyuki Takenaka, R. E. Cohen
We investigate energetically favorable structures of ABON oxynitrides as functions of pressure and strain via swarm-intelligence-based structure prediction methods, DFT lattice…
Reconciliation of experiments and theory on transport properties of iron and the geodynamo
Zhang Youjun, Hou Mingqiang, Liu Guangtao +6
The amount of heat transport from the core, which constrains the dynamics and thermal evolution of the region, depends on the transport properties of iron. Ohta et al.(2016) and Ko…
Prediction of an Extended Ferroelectric Clathrate
Li Zhu, Timothy A. Strobel, R. E. Cohen
Using first-principles calculations, we predict a lightweight room-temperature ferroelectric carbon-boron framework in a host/guest clathrate structure. This ferroelectric clathrat…
Giant electrocaloric effect at the antiferroelectric-to-ferroelectric phase boundary in PbZrTiO
A. V. Kimmel, O. T. Gindele, D. M. Duffy +1
Molecular dynamics simulations predict a giant electrocaloric effect at the ferroelectric-antiferroelectric phase boundary in PZT (PbTiO-PbZrO). These large-scale simulatio…