"V\u00FDvoj nov\u00FDch funk\u010Dn\u00EDchnanomateri\u00E1l\u016F nen\u00ED mo\u017En\u00FD bez pochopen\u00ED pravidel a mechanism\u016Foperuj\u00EDc\u00EDch p\u0159i nanoskopick\u00FDch \u0161k\u00E1l\u00E1ch. Na\u0161\u00EDm c\u00EDlem jep\u0159isp\u011Bt k objasn\u011Bn\u00ED vz\u00E1jemn\u00E9 souvislosti magnetismu a atom\u00E1rn\u00EDstruktury v nanostruktur\u00E1ch, zejm\u00E9na v nanostruktur\u00E1chobsahuj\u00EDc\u00EDch p\u0159echodov\u00E9 kovy s nezapln\u011Bn\u00FDmi 3d a 4delektronov\u00FDmi slupkami. Za t\u00EDm \u00FA\u010Delem provedeme ab-initiov\u00FDpo\u010Dty r\u016Fzn\u00FDch vlastnost\u00ED nanostruktur a budeme sledovat, jakse tyto vlastnosti m\u011Bn\u00ED v z\u00E1vislosti na tvaru, velikosti \u010Dichemick\u00E9m slo\u017Een\u00ED zkouman\u00FDch syst\u00E9m\u016F. N\u00E1\u0161 p\u0159\u00EDstup se op\u00EDr\u00E1o propojov\u00E1n\u00ED v\u00FDpo\u010Dt\u016F vych\u00E1zej\u00EDc\u00EDch z formalismu Greenov\u00FDchfunkc\u00ED a v\u00FDpo\u010Dt\u016F proveden\u00FDch metodou kone\u010Dn\u00FDch prvk\u016F (FEM). Sou\u010Dasn\u011B s t\u00EDm budeme d\u00E1le rozv\u00EDjet a vylep\u0161ovat metodukone\u010Dn\u00FDch prvk\u016F a roz\u0161\u00ED\u0159\u00EDme t\u00EDm mo\u017Enosti jej\u00EDho uplatn\u011Bn\u00EDv ab-initio materi\u00E1lov\u00E9m v\u00FDzkumu. Na\u0161e pr\u00E1ce tak podn\u00EDt\u00EDdal\u0161\u00ED experiment\u00E1ln\u00ED a technologick\u00FD v\u00FDzkum sm\u011B\u0159uj\u00EDc\u00ED kpraktick\u00E9mu vyu\u017Eit\u00ED nanomateri\u00E1l\u016F, zejm\u00E9na v za\u0159\u00EDzen\u00EDch prouchov\u00E1v\u00E1n\u00ED dat." . "2011-01-01+01:00"^^ . "material engineering nanostructures modelling"@en . "Development of new functional nanomaterials requires understanding nanoscale rules and mechanisms.\u00A0 Our aim is to elucidate the interdependence between magnetism and structure in nanostructures which contain transition metals with unfilled 3d and 4d orbitals.\u00A0 To achieve this we will perform ab-initio calculations of selected properties of nanostructures and observe how these properties change if the shape, size and composition of the nanostructure is varied.\u00A0 Our approach is based on combining calculations performed within the Green's function formalism with calculations performed by means of the finite elements method (FEM).\u00A0 As a by-product, this will also result in further improvements of FEM so that it could be used in ab-initio materials science more widely.\u00A0 Our work will facilitate experimental and technological research aimed at practical use of nanomaterials, especially in data storage devices."@en . . "Nanostructures with transition metals: Towards ab-initio material design"@en . "Nanostruktury obsahuj\u00EDc\u00ED tranzitivn\u00ED kovy: Sm\u011Brem k ab-initio materi\u00E1lov\u00E9mu designu" . "0"^^ . "http://www.isvav.cz/projectDetail.do?rowId=GAP108/11/0853"^^ . "22"^^ . . . "22"^^ . . . . "1"^^ . . "2015-12-31+01:00"^^ . . . . . . "2"^^ . "GAP108/11/0853" . . . . "2014-04-18+02:00"^^ . . . "2015-04-23+02:00"^^ . . .