3.3k citations
- University College LondonGB138 papers
- Imperial College LondonGB123 papers
- London Centre for NanotechnologyGB105 papers
- University of CambridgeGB55 papers
- University of Naples Federico IIIT21 papers
- University of OxfordGB13 papers
- Diamond Light SourceGB11 papers
- Peking UniversityCN11 papers
- University of WarwickGB11 papers
- Lawrence Berkeley National LaboratoryUS10 papers
- University of California, BerkeleyUS10 papers
- Yonsei UniversityKR10 papers
7 papers · 2 filters
Interaction between water and carbon nanostructures: How good are current density functional approximations?
Jan Gerit Brandenburg, Andrea Zen, Dario Alfè +1
Due to their current and future technological applications, including realisation of water filters and desalination membranes, water adsorption on graphitic sp-bonded carbon…
Small polarons and the Janus nature of
Ji Chen, Christopher Penschke, Ali Alavi +1
Polarons are ubiquitous in many semiconductors and have been linked with conductivity and optical response of materials for photovoltaics and heterogeneous catalysis, yet how surfa…
Intrinsic point defects and the - and -type dopability of the narrow gap semiconductors GaSb and InSb
J. Buckeridge, T. D. Veal, C. R. A. Catlow +1
The presence of defects in the narrow-gap semiconductors GaSb and InSb affects their dopability and hence applicability for a range of optoelectronic applications. Here, we report…
Wannier90 as a community code: new features and applications
Giovanni Pizzi, Valerio Vitale, Ryotaro Arita +28
Wannier90 is an open-source computer program for calculating maximally-localised Wannier functions (MLWFs) from a set of Bloch states. It is interfaced to many widely used electron…
A fast anharmonic free energy method with an application to vacancies in ZrC
Thomas A. Mellan, Andrew I. Duff, Blazej Grabowski +1
We propose an approach to calculate the anharmonic part of the volumetric-strain and temperature dependent free energy of a crystal. The method strikes an effective balance between…
The electronic band structure and optical properties of boron arsenide
John Buckeridge, David O. Scanlon
We compute the electronic band structure and optical properties of boron arsenide using the relativistic quasiparticle self-consistent approach, including electron-hole intera…