142 citations · 454 across the 10 of their papers we have counts for
10 papers
Influence of water intercalation and hydration on chemical decomposition and ion transport in methylammonium lead halide perovskites
Un-Gi Jong, Chol-Jun Yu, Gum-Chol Ri +4
The use of methylammonium (MA) lead halide perovskites \ce{CH3NH3PbX3} (X=I, Br, Cl) in perovskite solar cells (PSCs) has made great progress in performance efficiency during recen…
Linear-scaling time-dependent density-functional theory in the linear response formalism
Tim J. Zuehlsdorff, Nicholas D. M. Hine, James S. Spencer +3
We present an implementation of time-dependent density-functional theory (TDDFT) in the linear response formalism enabling the calculation of low energy optical absorption spectra…
Comment on "First-principles study of the influence of (110)-oriented strain on the ferroelectric properties of rutile TiO2" [arXiv:1106.2820]
Keith Refson, Barbara Montanari, Pavlin D. Mitev +2
In a recent article, Grünebohm et al. [Phys. Rev. B 84 132105 (2011), arXiv:1106.2820] report that they fail to reproduce the A2u ferroelectric instability of TiO2 in the rutile st…
Ab initio complex band structure of conjugated polymers: Effects of hydrid DFT and GW schemes
Andrea Ferretti, Giuseppe Mallia, Layla Martin-Samos +4
The non-resonant tunneling regime for charge transfer across nanojunctions is critically dependent on the so-called β parameter, governing the exponential decay of the current as t…
Cotunnite-structured titanium dioxide: the hardest known oxide
L. S. Dubrovinsky, N. A. Dubrovinskaia, V. Swamy +4
Despite great technological importance and many investigations, a material with measured hardness comparable to that of diamond or cubic boron nitride has yet to be identified. Com…
Modelling spin qubits in carbon peapods
Ling Ge, Barbara Montanari, John H. Jefferson +3
We have calculated electron spin interactions in chains of Sc@C82 endohedral fullerenes in isolation and inserted into a semiconducting or metallic single-walled carbon nanotube to…