About: Structure of glassy GaGeTe studied by ab-initio molecular modeling: Ga atoms location     Goto   Sponge   Distinct   Permalink

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  • GaGeTe7 amorphous material was studied. The amorphous model is formed by cycles bonded by chains which was analyzed on the ab-initio calculations basis. DFT level with PBE-sol exchange-corelation function was used for the calculations of big model (216 or 540 atoms). Small clusters (up to 30 atoms) were calculated with PBE exchange-corelation functional and DGDZVP basis set on Gausian 09 code.
  • GaGeTe7 amorphous material was studied. The amorphous model is formed by cycles bonded by chains which was analyzed on the ab-initio calculations basis. DFT level with PBE-sol exchange-corelation function was used for the calculations of big model (216 or 540 atoms). Small clusters (up to 30 atoms) were calculated with PBE exchange-corelation functional and DGDZVP basis set on Gausian 09 code. (en)
Title
  • Structure of glassy GaGeTe studied by ab-initio molecular modeling: Ga atoms location
  • Structure of glassy GaGeTe studied by ab-initio molecular modeling: Ga atoms location (en)
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  • Structure of glassy GaGeTe studied by ab-initio molecular modeling: Ga atoms location
  • Structure of glassy GaGeTe studied by ab-initio molecular modeling: Ga atoms location (en)
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  • RIV/00216275:25310/12:39896027!RIV13-MSM-25310___
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  • 171892
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  • RIV/00216275:25310/12:39896027
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  • PBE; DFT; molecular modeling; chalcogenide glass (en)
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  • [05E736FAEE87]
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  • Akola, Jaakko
  • Voleská, Iva
  • Wágner, Tomáš
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  • 25310
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