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Paulo V.C. Medeiros
I am a Post-Doctoral Research Associate in the Cavendish Laboratory at The University of Cambridge. I am a member of Dr Andrew Morris' group, within the Theory of Condensed Matter (TCM) group.
My current research involves using the Ab initio random structure searching (AIRSS) methodology to unravel the atomic structures of one-dimensional (1D) nanowires encapsulated inside carbon nanotubes. I am also interested in the modeling of the electronic structure, as well as of the spectroscopic properties of such materials. We work closely with our theoretician and experimentalist partners at the University of Warwick to provide the most accurate characterization of such extreme nanowires. These materials are promising candidates for applications such as the design of nano-phase-change materials for use in high-efficiency solid-state storage devices, or even to be used as interconnecting elements between components in nanocircuits.
I am also interested in 2D, layered and surface systems, as well as in method development and their computational implementation in general. I am the author of BandUP, a free and open-source band unfolding code for plane wave based calculations. Please do contact me if you have queries about BandUP, and feel free to get in touch when you publish something using the code, so I can include your paper/preprint in the list of publications using BandUP.
In Plain English
I am currently working on the development, implementation and application of efficient methodologies to search for novel 1D materials and calculate their properties. I am also interested in other low-dimensional materials, such as 2D structures and surfaces, as well as in general methodologies and their computational implementation.
Featured PublicationsSingle-Atom Scale Structural Selectivity in Te Nanowires Encapsulated Inside Ultranarrow, Single-Walled Carbon Nanotubes
, ACS Nano 10.1021/acsnano.7b02225 2017
Highlighted as Research News in the official website of the University of Cambridge
Encapsulated nanowires: Boosting electronic transport in carbon nanotubes
, Phys. Rev. B (Rapid Communications) 95 121408 2016
Unfolding spinor wavefunctions and expectation values of general operators: Introducing the unfolding-density operator
, Phys. Rev. B (Rapid Communications) 91 041116 2015
Bonding, charge rearrangement and interface dipoles of benzene, graphene, and PAH molecules on Au(111) and Cu(111)
, Carbon 81 620 2015
Effects of extrinsic and intrinsic perturbations on the electronic structure of graphene: Retaining an effective primitive cell band structure by band unfolding
, Phys. Rev. B (Rapid Communications) 89 041407 2014
For a full list of publications and citations, please see my Google Scholar profile.