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Prediction of a novel monoclinic carbon allotrope
Prediction novel monoclinic carbon allotrope
2012/2/29
A novel allotrope of carbon with $P2/m$ symmetry was identified during an \emph{ab-initio} minima-hopping structural search which we call $M10$-carbon. This structure is predicted to be more stable th...
The Complemented System Approach: A Novel Method for Calculating the X-ray Scattering from Computer Simulations
Complemented System Approach Method for Calculating the X-ray Scattering Computer Simulations
2010/11/19
In this paper, we review the main problem concerning the calculation of X-ray scattering of simulated model systems, namely their finite size. A novel method based on the Rayleigh–Debye–Gans approxima...
Novel time-saving first-principles calculation method for electron-transport properties
first-principles calculation method electron-transport properties
2010/10/27
We present a time-saving simulator within the framework of the density functional theory to
calculate the transport properties of electrons through nanostructures suspended between semiinfinite elect...