Näytetään aineistoja, joilla on samankaltainen nimeke tai asiasanat.

• 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 ...

• Modeling of borophene with density-functional tight-binding 

  Ukkola, Eerik (2020)

  Borophene is a recently discovered two-dimensional allotrope of boron that hasshown unique electromechanical properties. In this study mechanical properties ofborophene are modeled with density-functional tight-binding ...

• Density-functional tight-binding for beginners 

  Koskinen, Pekka; Mäkinen, Ville (Elsevier, 2009)

  This article is a pedagogical introduction to density-functional tight-binding (DFTB) method. We derive it from the density-functional theory, give the details behind the tight-binding formalism, and give practical recipes ...