This title appears in the Scientific Report :
2012
Please use the identifier:
http://dx.doi.org/10.1088/0953-8984/24/1/015802 in citations.
Amorphous Ge_15Te_85: density functional, high-energy x-ray and neutron diffraction study
Amorphous Ge_15Te_85: density functional, high-energy x-ray and neutron diffraction study
The structure and electronic properties of amorphous Ge(15)Te(85) have been studied by combining density functional (DF) simulations with high-energy x-ray and neutron diffraction measurements. Three models with 560 atoms have been constructed using reverse Monte Carlo methods constrained to (1) agr...
Saved in:
Personal Name(s): | Kalikka, J. |
---|---|
Akola, J. / Jones, R. O. / Kohara, S. / Usuki, T. | |
Contributing Institute: |
Quanten-Theorie der Materialien; PGI-1 |
Published in: | Journal of physics / Condensed matter, 24 (2012) S. 015802 |
Imprint: |
Bristol
IOP Publ.
2012
|
Physical Description: |
015802 |
DOI: |
10.1088/0953-8984/24/1/015802 |
PubMed ID: |
22155923 |
Document Type: |
Journal Article |
Research Program: |
Grundlagen für zukünftige Informationstechnologien |
Series Title: |
Journal of Physics: Condensed Matter
24 |
Subject (ZB): | |
Publikationsportal JuSER |
The structure and electronic properties of amorphous Ge(15)Te(85) have been studied by combining density functional (DF) simulations with high-energy x-ray and neutron diffraction measurements. Three models with 560 atoms have been constructed using reverse Monte Carlo methods constrained to (1) agree with the experimental structure factors S(Q), and have (2) energies close to the DF minimum and (3) a semiconducting band structure. The best structure is based on the melt-quenched DF structure and has a small number of Ge-Ge bonds. It shows interlocking networks of Te and GeTe with a significant fraction (22-24%) of voids (cavities). Ge occurs with both tetrahedral and 3 + 3 defective octahedral configurations, and the coordination of Te is slightly higher than indicated by the '8 - N rule' (N is the number of valence electrons). The GeTe network includes clusters of ABAB squares (A = Ge, B = Te), and the bonding is characterized by the chemical bond orders. |