Výsledky vyhledávání - "Nicholls Rebecca J."

Report

Accurate and efficient structure factors in ultrasoft pseudopotential and projector augmented wave DFT

Autor: Shi, Benjamin X., Nicholls, Rebecca J., Yates, Jonathan R.

Structure factors obtained from diffraction experiments are one of the most important quantities for characterizing the electronic and structural properties of materials. Methods for calculating this quantity from plane-wave density functional theory

Externí odkaz: http://arxiv.org/abs/2209.12227

Zobrazit plný text záznamu

Report

Direct Imaging of Charge Redistribution due to Bonding at Atomic Resolution via Electron Ptychography

Autor: Martinez, Gerardo T., Shi, Benjamin X., Naginey, Timothy C., Jones, Lewys, O'Leary, Colum M., Pennycook, Timothy J., Nicholls, Rebecca J., Yates, Jonathan R., Nellist, Peter D.

Phase imaging in electron microscopy is sensitive to the local potential, including charge redistribution from bonding. We demonstrate that electron ptychography provides the necessary sensitivity to detect this subtle effect by directly imaging the

Externí odkaz: http://arxiv.org/abs/1907.12974

Zobrazit plný text záznamu