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8 papers · 2 filters
Thermal Dynamics of Graphene Edges Investigated by Polarized Raman Spectroscopy
Ya Nan Xu, Da Zhan, Lei Liu +5
In this report, we present Raman spectroscopy investigation of the thermal stability and dynamics of graphene edges. It was found that graphene edges (both armchair and zigzag) are…
Exotic behavior and crystal structures of calcium under pressure
A. R. Oganov, Y. M. Ma, Y. Xu +3
Experimental studies established that calcium undergoes several counterintuitive transitions under pressure: fcc \rightarrow bcc \rightarrow simple cubic \rightarrow Ca-IV \rightar…
Evolutionary crystal structure prediction and novel high-pressure phases
A. R. Oganov, Y. Ma, A. O. Lyakhov +2
Prediction of stable crystal structures at given pressure-temperature conditions, based only on the knowledge of the chemical composition, is a central problem of condensed matter…
Crystal Structure Prediction via Particle Swarm Optimization
Yanchao Wang, Jian Lv, Li Zhu +1
We have developed a powerful method for crystal structure prediction from "scratch" through particle swarm optimization (PSO) algorithm within the evolutionary scheme. PSO techniqu…
First-principles calculations of phase transition, low elastic modulus, and superconductivity for zirconium
Bao-Tian Wang, Peng Zhang, Han-Yu Liu +2
The elasticity, dynamic properties, and superconductivity of , , and Zr are investigated by using first-principles methods. Our calculated elastic constants, elastic modu…
Valence evaluation of LiMnO2 and related battery materials by x-ray absorption spectroscopy
H. Wadati, D. G. Hawthorn, T. Z. Regier +5
We present an x-ray absorption study of the oxidation states of transition-metal-ions of LiMnO2 and its related materials, widely used as cathodes in Li-ion batteries. The comparis…