183 citations · 420 across the 11 of their papers we have counts for
9 papers · 1 filter
Electronic Characterization of a Charge-Transfer Complex Monolayer on Graphene
Avijit Kumar, Kaustuv Banerjee, Mikko M. Ervasti +5
Organic charge-transfer complexes (CTCs) formed by strong electron acceptor and strong electron donor molecules are known to exhibit exotic effects such as superconductivity and ch…
Bimodal grain-size scaling of thermal transport in polycrystalline graphene from large-scale molecular dynamics simulations
Zheyong Fan, Petri Hirvonen, Luiz Pereira +5
Grain boundaries in graphene are inherent in wafer-scale samples prepared by chemical vapor deposition. They can strongly influence the mechanical properties and electronic and hea…
Thermal conductivity decomposition in two-dimensional materials: Application to graphene
Zheyong Fan, Luiz Felipe C. Pereira, Petri Hirvonen +5
Two-dimensional materials have unusual phonon structures due to the presence of flexural (out-of-plane) modes. Although molecular dynamics simulations have been extensively used to…
Single- and many-particle description of scanning tunneling spectroscopy
Mikko M. Ervasti, Fabian Schulz, Peter Liljeroth +1
Scanning tunneling spectroscopy measures how a single electron with definite energy propagates between a sample surface and the tip of a scanning tunneling microscope. In the simpl…
Multiscale modeling of polycrystalline graphene: A comparison of structure and defect energies of realistic samples from phase field crystal models
Petri Hirvonen, Mikko M. Ervasti, Zheyong Fan +7
We extend the phase field crystal (PFC) framework to quantitative modeling of polycrystalline graphene. PFC modeling is a powerful multiscale method for finding the ground state co…
Silicon and silicon-nitrogen impurities in graphene: structure, energetics and effects on electronic transport
Mikko M. Ervasti, Zheyong Fan, Andreas Uppstu +2
We theoretically study the atomic structure and energetics of silicon and silicon-nitrogen impurities in graphene. Using density-functional theory, we get insight into the atomic s…
Scaling behavior of spin transport in hydrogenated graphene
M. R. Thomsen, M. Ervasti, A. Harju +1
We calculate the spin transport of hydrogenated graphene using the Landauer-Büttiker formalism with a spin-dependent tight-binding Hamiltonian. The advantages of using this method…
Scaling in the correlation energies of two-dimensional artificial atoms
Alexander Odriazola, Mikko M Ervasti, Ilja Makkonen +4
We find an unexpected scaling in the correlation energy of artificial atoms, i.e., harmonically confined two-dimensional quantum dots. The scaling relation is found through extensi…
Exchange-correlation potentials for inhomogeneous electron systems in two dimensions from exact diagonalization: comparison with the local-spin-density approximation
Ilja Makkonen, Mikko M. Ervasti, Ville Kauppila +1
We consider electronic exchange and correlation effects in density-functional calculations of two-dimensional systems. Starting from wave function calculations of total energies an…