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| Description
| - The atomic structure and electronic and vibrational properties of glassy Ga11Ge11Te78 have been studied by combining density functional (DF) simulations with x-ray (XRD) and neutron diffraction (ND), extended x-ray absorption fine structure (EXAFS), and Raman spectroscopies. The final DF structure (540 atoms) was refined using reverse Monte Carlo methods to reproduce the XRD and ND data as well as Ge and Ga K-edge EXAFS spectra, while maintaining a semiconducting band gap and a total energy close to the DF minimum. The local coordination of Ga is tetrahedral, while Ge has twice as many tetrahedral as defective octahedral configurations. The average coordination numbers are Ga, 4.1, Ge, 3.8, and Te, 2.6. The chemical bonding around Ga involves Ga 4s, Ga 4p, Te 5s, and Te 5p orbitals, and the bond strengths show bonding close to covalent, as in Ge. There are fewer Te chains and cavities than in amorphous Te, and a prepeak in the structure factor at 1.0 angstrom(-1) indicates medium-range order of the Ga/Ge network. Density functional calculations show that contributions of Te-Te, Ga-Te, and Ge-Te bonds dominate the experimental Raman spectra in the 110-150 cm(-1) range.
- The atomic structure and electronic and vibrational properties of glassy Ga11Ge11Te78 have been studied by combining density functional (DF) simulations with x-ray (XRD) and neutron diffraction (ND), extended x-ray absorption fine structure (EXAFS), and Raman spectroscopies. The final DF structure (540 atoms) was refined using reverse Monte Carlo methods to reproduce the XRD and ND data as well as Ge and Ga K-edge EXAFS spectra, while maintaining a semiconducting band gap and a total energy close to the DF minimum. The local coordination of Ga is tetrahedral, while Ge has twice as many tetrahedral as defective octahedral configurations. The average coordination numbers are Ga, 4.1, Ge, 3.8, and Te, 2.6. The chemical bonding around Ga involves Ga 4s, Ga 4p, Te 5s, and Te 5p orbitals, and the bond strengths show bonding close to covalent, as in Ge. There are fewer Te chains and cavities than in amorphous Te, and a prepeak in the structure factor at 1.0 angstrom(-1) indicates medium-range order of the Ga/Ge network. Density functional calculations show that contributions of Te-Te, Ga-Te, and Ge-Te bonds dominate the experimental Raman spectra in the 110-150 cm(-1) range. (en)
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| Title
| - Structure, electronic, and vibrational properties of glassy Ga11Ge11Te78: experimentally constrained density functional study
- Structure, electronic, and vibrational properties of glassy Ga11Ge11Te78: experimentally constrained density functional study (en)
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| skos:prefLabel
| - Structure, electronic, and vibrational properties of glassy Ga11Ge11Te78: experimentally constrained density functional study
- Structure, electronic, and vibrational properties of glassy Ga11Ge11Te78: experimentally constrained density functional study (en)
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| skos:notation
| - RIV/00216275:25310/12:39895372!RIV13-MSM-25310___
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| http://linked.open...avai/riv/aktivita
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| http://linked.open...avai/riv/aktivity
| - I, P(EE2.3.20.0254), P(EE2.3.30.0021)
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| http://linked.open...iv/cisloPeriodika
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| http://linked.open...vai/riv/dodaniDat
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| http://linked.open...aciTvurceVysledku
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| http://linked.open.../riv/druhVysledku
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| http://linked.open...iv/duvernostUdaju
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| http://linked.open...titaPredkladatele
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| http://linked.open...dnocenehoVysledku
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| http://linked.open...ai/riv/idVysledku
| - RIV/00216275:25310/12:39895372
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| http://linked.open...riv/jazykVysledku
| |
| http://linked.open.../riv/klicovaSlova
| - spectra; sensors; mechanism; tellurium; dynamics; Darwin mission; chalcogenide glasses; infrared-transmitting glasses (en)
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| http://linked.open.../riv/klicoveSlovo
| |
| http://linked.open...odStatuVydavatele
| - US - Spojené státy americké
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| http://linked.open...ontrolniKodProRIV
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| http://linked.open...i/riv/nazevZdroje
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| http://linked.open...in/vavai/riv/obor
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| http://linked.open...ichTvurcuVysledku
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| http://linked.open...cetTvurcuVysledku
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| http://linked.open...vavai/riv/projekt
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| http://linked.open...UplatneniVysledku
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| http://linked.open...v/svazekPeriodika
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| http://linked.open...iv/tvurceVysledku
| - Akola, Jaakko
- Voleská, Iva
- Wágner, Tomáš
- Gutwirth, Jan
- Jones, Robert O.
- Yannopoulos, Spyros N.
- Jóvári, Pál
- Vasileiadis, Th.
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| http://linked.open...ain/vavai/riv/wos
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| issn
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| number of pages
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| http://bibframe.org/vocab/doi
| - 10.1103/PhysRevB.86.094108
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| http://localhost/t...ganizacniJednotka
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