651 citations · 859 across the 6 of their papers we have counts for
6 papers
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…
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…
Density functional study of the electronic and vibrational properties of TiOCl
L. Pisani, R. Valenti, B. Montanari +1
We present the phonon spectrum of TiOCl computed using hybrid density functional theory (DFT). A complete analysis of the spectrum is performed for the space group Pmmn (high symme…
A Defective Graphene Phase Predicted to be a Room Temperature Ferromagnetic Semiconductor
L. Pisani, B. Montanari, N. M. Harrison
Theoretical calculations, based on hybrid exchange density functional theory, are used to show that in graphene a periodic array of defects generates a ferromagnetic ground state a…
Electronic structure and magnetic properties of graphitic ribbons
L. Pisani, J. A. Chan, B. Montanari +1
First principles calculations are used to establish that the electronic structure of graphene ribbons with zig-zag edges is unstable with respect to magnetic polarisation of the ed…