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Statements

Subject Item
n2:RIV%2F00216275%3A25310%2F11%3A39895988%21RIV13-MSM-25310___
rdf:type
n8:Vysledek skos:Concept
dcterms:description
The amorphous TeGeI and TeGeGa or TeGeSe systems are derived from GeTe and Ge2Sb2Te5 materials. [1, 2] The materials are known as the chalcogenide covalently bonded glasses. The Te-based materials have properties as semiconductivity, reversible amorphous-crystal phase changes, and transparent in IR region. The calculations were performed within the periodic DFT model, using the CPMD code. [3] The periodic model of the simple cubic unit cell of TeGeI (Te78Ge11I11) system contained 216 atoms. The equilibrium volume of unit cell was fitted from experimental density at temperature 300 K. [4] The structure of samples was based on the GST geometry. The PBEsol [5] as exchange-correlation functional with Troullier-Martins pseudopotential [6] and plane-wave basis set with a kinetic energy cut-off 20 Ry were used. The Brillouin zone sampling was restricted to the single point (k = 0). The Nosé-Hoover thermostat with frequency 800 cm-1, NVT ensemble and times step 0.1694 fs as parameters for BOMD was used. The sample was heated to temperature 600 K (T } Tg) and later cooled to temperature 300 K in 50 K steps. The final geometry and two snapshots of TeGeI were studied. The bond order distributions and the bond strenght maps for atom pairs were analyzed. The partial distribution functions were plotted: the model is containing more GeI than ITe bonds. The total coordination numbers with radial cutoff of 3.2 ? and average effective charges of elements (Bader, Voronoi, Mulliken) [7] were calculated. The same properties and parameters are analyzed for TeGeGa and TeGeSe. The results can be compared with experimental data (EXAFS, X-ray and neutron diffraction). The amorphous TeGeI and TeGeGa or TeGeSe systems are derived from GeTe and Ge2Sb2Te5 materials. [1, 2] The materials are known as the chalcogenide covalently bonded glasses. The Te-based materials have properties as semiconductivity, reversible amorphous-crystal phase changes, and transparent in IR region. The calculations were performed within the periodic DFT model, using the CPMD code. [3] The periodic model of the simple cubic unit cell of TeGeI (Te78Ge11I11) system contained 216 atoms. The equilibrium volume of unit cell was fitted from experimental density at temperature 300 K. [4] The structure of samples was based on the GST geometry. The PBEsol [5] as exchange-correlation functional with Troullier-Martins pseudopotential [6] and plane-wave basis set with a kinetic energy cut-off 20 Ry were used. The Brillouin zone sampling was restricted to the single point (k = 0). The Nosé-Hoover thermostat with frequency 800 cm-1, NVT ensemble and times step 0.1694 fs as parameters for BOMD was used. The sample was heated to temperature 600 K (T } Tg) and later cooled to temperature 300 K in 50 K steps. The final geometry and two snapshots of TeGeI were studied. The bond order distributions and the bond strenght maps for atom pairs were analyzed. The partial distribution functions were plotted: the model is containing more GeI than ITe bonds. The total coordination numbers with radial cutoff of 3.2 ? and average effective charges of elements (Bader, Voronoi, Mulliken) [7] were calculated. The same properties and parameters are analyzed for TeGeGa and TeGeSe. The results can be compared with experimental data (EXAFS, X-ray and neutron diffraction).
dcterms:title
Amorphous TeGeI: Structure and Comparison with Similar Systems Amorphous TeGeI: Structure and Comparison with Similar Systems
skos:prefLabel
Amorphous TeGeI: Structure and Comparison with Similar Systems Amorphous TeGeI: Structure and Comparison with Similar Systems
skos:notation
RIV/00216275:25310/11:39895988!RIV13-MSM-25310___
n8:predkladatel
n9:orjk%3A25310
n4:aktivita
n18:P
n4:aktivity
P(EE2.3.09.0104)
n4:dodaniDat
n12:2013
n4:domaciTvurceVysledku
n14:6880983 n14:1580388
n4:druhVysledku
n15:O
n4:duvernostUdaju
n10:S
n4:entitaPredkladatele
n6:predkladatel
n4:idSjednocenehoVysledku
185373
n4:idVysledku
RIV/00216275:25310/11:39895988
n4:jazykVysledku
n13:eng
n4:klicovaSlova
structure; Tellurium; periodic DFT; molecular modeling; chalcogenide glass
n4:klicoveSlovo
n7:Tellurium n7:periodic%20DFT n7:chalcogenide%20glass n7:structure n7:molecular%20modeling
n4:kontrolniKodProRIV
[43D92D883E29]
n4:obor
n5:CA
n4:pocetDomacichTvurcuVysledku
2
n4:pocetTvurcuVysledku
3
n4:projekt
n17:EE2.3.09.0104
n4:rokUplatneniVysledku
n12:2011
n4:tvurceVysledku
Akola, Jaakko Wágner, Tomáš Voleská, Iva
n16:organizacniJednotka
25310