We consistently used the [Math Processing Error]Uopt values for our LDA+U calculations throughout the paper. We also used LDA+U with the optimal U values to obtain the PDOS of the perovskites because the FNDMC tuning of DFT+U has been reported to improve the reliability of DFT to study...
Electric Fields of the Brain: The Neurophysics of EEG Oxford University Press (2006). Honey, C. J. et al. Slow cortical dynamics and the accumulation of information over long timescales. Neuron 76, 423–434 (2012). Article CAS Google Scholar Lachaux, J. P. et al. Relationship between ...
Isomaltulose (α-D-glucopyranosyl-1, 6-D-fructofuranose) is a naturally occurring isomer of sucrose commonly referred to as palatinose. As a nutritional sugar found in honey with trace amount [1], it can prevent tooth decay and control insulin levels in the bloodstream. Furthermore, it is...
The remainder of this paper is organized as follows. Section Results "Dislocation core structure and mobility" contains a benchmark study on the screw dislocation core structure and energetics, showing that the potential developed in ref.21can be used for simulating kink-pair mechanism. Section Resu...
Predicting the rate of degradation in LIBs is far from trivial since the processes that lead to degradation are not entirely understood and are difficult to measure, which compromises the accuracy and applicability of detailed physics-based models. An early popular approach, which continues to be ad...
As already indicated by the name, physics-based models are based on the detailed electrochemical understanding of the cell’s operation and dynamic. This behavior is determined by physical equations describing the processes and reactions occurring in the battery cell. Data driven models and Equivalent...