activity
20052023
most citedThe importance of anisotropic Coulomb interactions and exchange to the band gap and antiferromagnetism of β-MnO2 from DFT+U

91 citations · 240 across the 5 of their papers we have counts for

collaborators

6 papers

cond-mat.mtrl-sci2023

Substitution of Lead with Tin Suppresses Ionic Transport in Halide Perovskite Optoelectronics

Krishanu Dey, Dibyajyoti Ghosh, Matthew Pilot +7

Despite the rapid rise in the performance of a variety of perovskite optoelectronic devices with vertical charge transport, the effects of ion migration remain a common and longsta…

cond-mat.mtrl-sci2022★ 3 cited

Temperature-Dependent Dynamic Disproportionation in LiNiO

Andrey D. Poletayev, Robert J. Green, Jack E. N. Swallow +10

Nickelate materials offer diverse functionalities for energy and computing applications. Lithium nickel oxide (LiNiO) is an archetypal layered nickelate, but the electronic str…

cond-mat.mtrl-sci2021★ 24 cited

The Persistence of Memory in Ionic Conduction Probed by Nonlinear Optics

Andrey D. Poletayev, Matthias C. Hoffmann, James A. Dawson +4

Predicting practical rates of ion transport from atomistic descriptors enables the rational design of materials, devices, and processes, which is especially critical to developing…

cond-mat.mtrl-sci2021★ 58 cited

Defect-Driven Anomalous Transport in Fast-Ion Conducting Solid Electrolytes

Andrey D. Poletayev, James A. Dawson, M. Saiful Islam +1

Solid-state ionic conduction is a key enabler of electrochemical energy storage and conversion. The mechanistic connections between material processing, defect chemistry, transport…

cond-mat.str-el2012★ 91 cited

The importance of anisotropic Coulomb interactions and exchange to the band gap and antiferromagnetism of β-MnO2 from DFT+U

David A. Tompsett, Derek S. Middlemiss, M. Saiful Islam

First principles density functional theory (DFT) is used to investigate the electronic structure of β-MnO2. From collinear spin polarized calculations we find that DFT+U_Eff predic…

cond-mat.mtrl-sci2005★ 64 cited

Effects of Cation Vacancy Distribution in Doped LaMnO3+d Perovskites

Lorenzo Malavasi, Clemens Ritter, Maria Cristina Mozzati +4

In this paper we report studies on the correlation between the presence and distribution of cation vacancies in doped manganites (La,M)MnO3+delta (where M = Na, Ca) and their magne…