11 citations · 68 across the 18 of their papers we have counts for
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cond-mat.mtrl-sci2022★ 1 cited
Accurate and efficient structure factors in ultrasoft pseudopotential and projector augmented wave DFT
Benjamin X. Shi, Rebecca J. Nicholls, Jonathan R. Yates
Structure factors obtained from diffraction experiments are one of the most important quantities for characterizing the electronic and structural properties of materials. Methods f…
cond-mat.mtrl-sci2022
General embedded cluster protocol for accurate modeling of oxygen vacancies in metal-oxides
Benjamin Xu Shi, Venkat Kapil, Andrea Zen +3
The O vacancy (Ov) formation energy, , is an important property of a metal-oxide, governing its performance in applications such as fuel cells or heterogeneous catal…