33 citations · 40 across the 3 of their papers we have counts for
3 papers
cond-mat.mtrl-sci2023★ 2 cited
Heteroanionic Stabilization of Ni with Nonplanar Coordination in Layered Nickelates
Jaye K. Harada, Nenian Charles, Nathan Z. Koocher +4
We present electronic structure calculations on layered nickelate oxyfluorides derived from the Ruddlesden-Popper arisotype structure in search of unidentified materials that may h…
cond-mat.mtrl-sci2016★ 33 cited
Assessing exchange-correlation functional performance for structure and property predictions of oxyfluoride compounds from first principles
Nenian Charles, James M. Rondinelli
Motivated by the resurgence of electronic and optical property design in ordered fluoride and oxyfluoride compounds, we present a density functional theory (DFT) study on 19 materi…
cond-mat.mtrl-sci2014★ 5 cited
Microscopic origin of pressure-induced isosymmetric transitions in fluoromanganate cryolites
Nenian Charles, James M. Rondinelli
Using first-principles density functional theory calculations, we investigate the hydrostatic pressure-induced reorientation of the Mn--F Jahn-Teller bond axis in the fluoride cryo…