"P\u00E1sov\u00E1 struktura je po\u010D\u00EDtan\u00E1 pomoc\u00ED prvn\u00EDch princip\u016F DFT v p\u0159ibl\u00ED\u017Een\u00ED lok\u00E1ln\u00ED hustoty (LDA). Lok\u00E1ln\u00ED potenci\u00E1ly byly generov\u00E1ny podle sch\u00E9matu uveden\u00E9ho Troullier a Martins. Potenci\u00E1l byl rozvinut\u00FD do rovinn\u00FDch vln a\u017E do energie 80 Ry. Nezapo\u010D\u00EDt\u00E1n\u00ED efektu 3d orbital\u016F m\u00E1 za n\u00E1sledek velmi \u00FAzk\u00FD zak\u00E1zan\u00FD p\u00E1s - 0.796 eV – co\u017E je v rozporu s experiment\u00E1ln\u00ED hodnotou 3.4 eV. Po aplikovan\u00ED GW p\u0159ibl\u00ED\u017Een\u00ED jsme z\u00EDskali v\u00EDc realistick\u00FD v\u00FDsledek 3.19 eV. Software umo\u017E\u0148uje simulaci dopovan\u00E9ho ZnO, v\u010Detn\u011B kysl\u00EDku a dus\u00EDku."@cs . . "450823" . "Software na v\u00FDpo\u010Det p\u00E1sov\u00E9ho diagramu z prvn\u00EDch princip\u016F pro ZnO s pou\u017Eit\u00EDm GW korekce" . . "RIV/49777513:23640/07:00000006!RIV08-MSM-23640___" . "DFT; ab initio; GW approximation; ZnO band diagram; band gap correction"@en . "23640" . . "\u0160utta, Pavol" . . . "Software of ab initio calculation of ZnO band diagram within GW correction"@en . "RIV/49777513:23640/07:00000006" . . . "The software is performed on first principles pseudopotential method based on the local density approximation. Norm-conserving non local pseudopotentials were generated by the scheme of Troullier and Martins. An energy cutoff of 80 Ry for the plain wave expansion was used. The direct inclusion of the Zn-3d orbital in core state gives a rather small band gap of 0.796 eV, well bellow the experimental gap of 3.4 eV. Application of GW approximation gives the gap of 3.191eV which is much closer to the experimental value. The software also enables calculation of ZnO with various dopant including oxygen and nitrogen."@en . "Software of ab initio calculation of ZnO band diagram within GW correction"@en . . . . . "Software na v\u00FDpo\u010Det p\u00E1sov\u00E9ho diagramu z prvn\u00EDch princip\u016F pro ZnO s pou\u017Eit\u00EDm GW korekce" . "Simulace p\u00E1sov\u00E9 struktury ZnO vrstev dopovan\u00FDch hlin\u00EDkem, kysl\u00EDkem a dus\u00EDkem." . "2"^^ . "NTC-SW-07-07" . "Software na v\u00FDpo\u010Det p\u00E1sov\u00E9ho diagramu z prvn\u00EDch princip\u016F pro ZnO s pou\u017Eit\u00EDm GW korekce"@cs . "1"^^ . "Software na v\u00FDpo\u010Det p\u00E1sov\u00E9ho diagramu z prvn\u00EDch princip\u016F pro ZnO s pou\u017Eit\u00EDm GW korekce"@cs . . "Volba vhodn\u00E9ho dopantu ZnO vrstev (vyu\u017Eit\u00ED pro fotovoltaick\u00E9 aplikace) v n\u00E1vaznosti na optimalizaci technologie depozice." . . "Ballo, Peter" . . . . "[C5F49EABEE44]" . . "P\u00E1sov\u00E1 struktura je po\u010D\u00EDtan\u00E1 pomoc\u00ED prvn\u00EDch princip\u016F DFT v p\u0159ibl\u00ED\u017Een\u00ED lok\u00E1ln\u00ED hustoty (LDA). Lok\u00E1ln\u00ED potenci\u00E1ly byly generov\u00E1ny podle sch\u00E9matu uveden\u00E9ho Troullier a Martins. Potenci\u00E1l byl rozvinut\u00FD do rovinn\u00FDch vln a\u017E do energie 80 Ry. Nezapo\u010D\u00EDt\u00E1n\u00ED efektu 3d orbital\u016F m\u00E1 za n\u00E1sledek velmi \u00FAzk\u00FD zak\u00E1zan\u00FD p\u00E1s - 0.796 eV – co\u017E je v rozporu s experiment\u00E1ln\u00ED hodnotou 3.4 eV. Po aplikovan\u00ED GW p\u0159ibl\u00ED\u017Een\u00ED jsme z\u00EDskali v\u00EDc realistick\u00FD v\u00FDsledek 3.19 eV. Software umo\u017E\u0148uje simulaci dopovan\u00E9ho ZnO, v\u010Detn\u011B kysl\u00EDku a dus\u00EDku." . . "\u0160utta, Pavol" . . . "SOLARTEC s.r.o." . "P(1M06031)" .