This title appears in the Scientific Report :
2015
Please use the identifier:
http://dx.doi.org/10.1088/0953-8984/27/8/085402 in citations.
A density-functional study on the electronic and vibrational properties of layered antimony telluride
A density-functional study on the electronic and vibrational properties of layered antimony telluride
We present a comprehensive survey of electronic and lattice-dynamical properties of crystalline antimony telluride (Sb2Te3). In a first step, the electronic structure and chemical bonding have been investigated, followed by calculations of the atomic force constants, phonon dispersion relationships...
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Personal Name(s): | P Stoffel, Ralf |
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L Deringer, Volker / Dronskowski, Richard (Corresponding Author) / Simon, Ronnie / Hermann, Raphael | |
Contributing Institute: |
Streumethoden; JCNS-2 JARA - HPC; JARA-HPC JARA-FIT; JARA-FIT Streumethoden; PGI-4 |
Published in: | Journal of physics / Condensed matter, 27 (2015) 8, S. 085402 |
Imprint: |
Bristol
IOP Publ.
2015
|
DOI: |
10.1088/0953-8984/27/8/085402 |
Document Type: |
Journal Article |
Research Program: |
Chemical stability, oxidation, and failure mechanisms of nanoscale phase-change memory materials Jülich Centre for Neutron Research (JCNS) Materials and Processes for Energy and Transport Technologies Controlling Collective States Controlling Collective States |
Publikationsportal JuSER |
We present a comprehensive survey of electronic and lattice-dynamical properties of crystalline antimony telluride (Sb2Te3). In a first step, the electronic structure and chemical bonding have been investigated, followed by calculations of the atomic force constants, phonon dispersion relationships and densities of states. Then, (macroscopic) physical properties of Sb2Te3 have been computed, namely, the atomic thermal displacement parameters, the Grüneisen parameter γ, the volume expansion of the lattice, and finally the bulk modulus B. We compare theoretical results from three popular and economic density-functional theory (DFT) approaches: the local density approximation (LDA), the generalized gradient approximation (GGA), and a posteriori dispersion corrections to the latter. Despite its simplicity, the LDA shows excellent performance for all properties investigated—including the Grüneisen parameter, which only the LDA is able to recover with confidence. In the absence of computationally more demanding hybrid DFT methods, the LDA seems to be a good choice for further lattice dynamical studies of Sb2Te3 and related layered telluride materials. |