Showing items with similar title or keywords.

• Computational modelling of boron nitride nanostructures based on density-functional tight-binding 

  Nokelainen, Johannes (2014)

  Boorinitridin (BN) nanorakenteet ovat sekä rakenteellisesti että lujuusominaisuuksiensa puolesta hyvin samankaltaisia vastaavien hiilirakenteiden kanssa. Suurimpana erona on BN:n sähköinen eristävyys kun taas hiilirakenteet ...

• A Self-Consistent Charge Density-Functional Tight-Binding Parameterization for Pt-Ru Alloys 

  Shi, Hongbo; Koskinen, Pekka; Ramasubramaniam, Ashwin (American Chemical Society, 2017)

  We present a self-consistent charge density-functional tight-binding (SCC-DFTB) parametrization for PtRu alloys, which is developed by employing a training set of alloy cluster energies and forces obtained from Kohn–Sham ...

• Growth of two-dimensional Au patches in graphene pores : a density-functional study 

  Antikainen, Saku (2016)

  Grafeenin löytämisen myötä kaksiulotteisten (2D) materiaalien tutkimus on edennyt huomattavasti viimeisen vuosikymmenen aikana. Myös 2D-metalleja on tutkittu, ja esimerkiksi atominpaksuinen rautakerros on onnistuttu ...

• Density-functional tight-binding modeling of electromechanics of phosphorene 

  Pihlajamäki, Antti (2018)

  Single-layer black phosphorus or phosphorene is a two-dimensional material made from a puckered honeycomb structure. It is a semiconductor with a tunable band gap and both its mechanical and electronic properties are highly ...

• Density-Functional Tight-Binding Simulations of Curvature-Controlled Layer Decoupling and Band-Gap Tuning in Bilayer MoS2 

  Koskinen, Pekka; Fampiou, Ioanna; Ramasubramaniam, Ashwin (American Physical Society, 2014)

  Monolayer transition-metal dichalcogenides (TMDCs) display valley-selective circular dichroism due to the presence of time-reversal symmetry and the absence of inversion symmetry, making them promising candidates for ...