Structure, electronic, and vibrational properties of glassy Ga11Ge11Te78: experimentally constrained density functional study
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216275%3A25310%2F12%3A39895372" target="_blank" >RIV/00216275:25310/12:39895372 - isvavai.cz</a>
Result on the web
<a href="http://prb.aps.org/abstract/PRB/v86/i9/e094108" target="_blank" >http://prb.aps.org/abstract/PRB/v86/i9/e094108</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1103/PhysRevB.86.094108" target="_blank" >10.1103/PhysRevB.86.094108</a>
Alternative languages
Result language
angličtina
Original language name
Structure, electronic, and vibrational properties of glassy Ga11Ge11Te78: experimentally constrained density functional study
Original language 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), andRaman 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 theDF 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, Ga4p, 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
Czech name
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Czech description
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Classification
Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
JH - Ceramics, fire-proof materials and glass
OECD FORD branch
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Result continuities
Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2012
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Physical Review B
ISSN
1098-0121
e-ISSN
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Volume of the periodical
86
Issue of the periodical within the volume
9
Country of publishing house
US - UNITED STATES
Number of pages
9
Pages from-to
"094108-1"-"094108-9"
UT code for WoS article
000308689400001
EID of the result in the Scopus database
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