Gast ::
| Hauptseite > Publikationsdatenbank > A density-functional study on the electronic and vibrational properties of layered antimony telluride > print |
| Hauptseite > Publikationsdatenbank > A density-functional study on the electronic and vibrational properties of layered antimony telluride > print |
| 001 | 189317 | ||
| 005 | 20250129094248.0 | ||
| 024 | 7 | _ | |a 10.1088/0953-8984/27/8/085402 |2 doi |
| 024 | 7 | _ | |a 0953-8984 |2 ISSN |
| 024 | 7 | _ | |a 1361-648X |2 ISSN |
| 024 | 7 | _ | |a WOS:000349605300010 |2 WOS |
| 024 | 7 | _ | |a altmetric:21825697 |2 altmetric |
| 024 | 7 | _ | |a 25662735 |2 pmid |
| 037 | _ | _ | |a FZJ-2015-02495 |
| 082 | _ | _ | |a 530 |
| 100 | 1 | _ | |a P Stoffel, Ralf |0 P:(DE-HGF)0 |b 0 |
| 245 | _ | _ | |a A density-functional study on the electronic and vibrational properties of layered antimony telluride |
| 260 | _ | _ | |a Bristol |c 2015 |b IOP Publ. |
| 336 | 7 | _ | |a article |2 DRIVER |
| 336 | 7 | _ | |a Output Types/Journal article |2 DataCite |
| 336 | 7 | _ | |a Journal Article |b journal |m journal |0 PUB:(DE-HGF)16 |s 1600233027_29739 |2 PUB:(DE-HGF) |
| 336 | 7 | _ | |a ARTICLE |2 BibTeX |
| 336 | 7 | _ | |a JOURNAL_ARTICLE |2 ORCID |
| 336 | 7 | _ | |a Journal Article |0 0 |2 EndNote |
| 520 | _ | _ | |a 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. |
| 536 | _ | _ | |a 144 - Controlling Collective States (POF3-144) |0 G:(DE-HGF)POF3-144 |c POF3-144 |f POF III |x 0 |
| 536 | _ | _ | |a 524 - Controlling Collective States (POF3-524) |0 G:(DE-HGF)POF3-524 |c POF3-524 |f POF III |x 1 |
| 536 | _ | _ | |a 6213 - Materials and Processes for Energy and Transport Technologies (POF3-621) |0 G:(DE-HGF)POF3-6213 |c POF3-621 |f POF III |x 2 |
| 536 | _ | _ | |a 6G4 - Jülich Centre for Neutron Research (JCNS) (POF3-623) |0 G:(DE-HGF)POF3-6G4 |c POF3-623 |f POF III |x 3 |
| 536 | _ | _ | |a Chemical stability, oxidation, and failure mechanisms of nanoscale phase-change memory materials (jara0033_20141101) |0 G:(DE-Juel1)jara0033_20141101 |c jara0033_20141101 |f Chemical stability, oxidation, and failure mechanisms of nanoscale phase-change memory materials |x 4 |
| 588 | _ | _ | |a Dataset connected to CrossRef, juser.fz-juelich.de |
| 700 | 1 | _ | |a L Deringer, Volker |0 P:(DE-HGF)0 |b 1 |
| 700 | 1 | _ | |a Dronskowski, Richard |0 P:(DE-HGF)0 |b 2 |e Corresponding Author |
| 700 | 1 | _ | |a Simon, Ronnie |0 P:(DE-Juel1)145536 |b 3 |
| 700 | 1 | _ | |a Hermann, Raphael |0 P:(DE-Juel1)130706 |b 4 |
| 773 | _ | _ | |a 10.1088/0953-8984/27/8/085402 |g Vol. 27, no. 8, p. 085402 - |0 PERI:(DE-600)1472968-4 |n 8 |p 085402 |t Journal of physics / Condensed matter |v 27 |y 2015 |x 1361-648X |
| 856 | 4 | _ | |u https://juser.fz-juelich.de/record/189317/files/0953-8984_27_8_085402.pdf |y Restricted |
| 856 | 4 | _ | |u https://juser.fz-juelich.de/record/189317/files/0953-8984_27_8_085402.pdf?subformat=pdfa |x pdfa |y Restricted |
| 909 | C | O | |p VDB |o oai:juser.fz-juelich.de:189317 |
| 910 | 1 | _ | |a Forschungszentrum Jülich GmbH |0 I:(DE-588b)5008462-8 |k FZJ |b 3 |6 P:(DE-Juel1)145536 |
| 910 | 1 | _ | |a Forschungszentrum Jülich GmbH |0 I:(DE-588b)5008462-8 |k FZJ |b 4 |6 P:(DE-Juel1)130706 |
| 913 | 0 | _ | |a DE-HGF |b Schlüsseltechnologien |l Grundlagen für zukünftige Informationstechnologien |1 G:(DE-HGF)POF2-420 |0 G:(DE-HGF)POF2-422 |2 G:(DE-HGF)POF2-400 |v Spin-based and quantum information |x 0 |
| 913 | 0 | _ | |a DE-HGF |b Schlüsseltechnologien |l Grundlagen für zukünftige Informationstechnologien |1 G:(DE-HGF)POF2-420 |0 G:(DE-HGF)POF2-424 |2 G:(DE-HGF)POF2-400 |v Exploratory materials and phenomena |x 1 |
| 913 | 0 | _ | |a DE-HGF |b Struktur der Materie |l Forschung mit Photonen, Neutronen und Ionen (PNI) |1 G:(DE-HGF)POF2-540 |0 G:(DE-HGF)POF2-542 |2 G:(DE-HGF)POF2-500 |v Neutrons |x 2 |
| 913 | 0 | _ | |a DE-HGF |b Struktur der Materie |l Forschung mit Photonen, Neutronen und Ionen (PNI) |1 G:(DE-HGF)POF2-540 |0 G:(DE-HGF)POF2-544 |2 G:(DE-HGF)POF2-500 |v In-house Research with PNI |x 3 |
| 913 | 0 | _ | |a DE-HGF |b Struktur der Materie |l Forschung mit Photonen, Neutronen und Ionen (PNI) |1 G:(DE-HGF)POF2-540 |0 G:(DE-HGF)POF2-54G24 |2 G:(DE-HGF)POF2-500 |v JCNS |x 4 |
| 913 | 1 | _ | |a DE-HGF |l Future Information Technology - Fundamentals, Novel Concepts and Energy Efficiency (FIT) |1 G:(DE-HGF)POF3-140 |0 G:(DE-HGF)POF3-144 |2 G:(DE-HGF)POF3-100 |v Controlling Collective States |x 0 |4 G:(DE-HGF)POF |3 G:(DE-HGF)POF3 |b Energie |
| 913 | 1 | _ | |a DE-HGF |b Key Technologies |l Future Information Technology - Fundamentals, Novel Concepts and Energy Efficiency (FIT) |1 G:(DE-HGF)POF3-520 |0 G:(DE-HGF)POF3-524 |2 G:(DE-HGF)POF3-500 |v Controlling Collective States |x 1 |4 G:(DE-HGF)POF |3 G:(DE-HGF)POF3 |
| 913 | 1 | _ | |a DE-HGF |b Forschungsbereich Materie |l Von Materie zu Materialien und Leben |1 G:(DE-HGF)POF3-620 |0 G:(DE-HGF)POF3-621 |2 G:(DE-HGF)POF3-600 |v In-house research on the structure, dynamics and function of matter |9 G:(DE-HGF)POF3-6213 |x 2 |4 G:(DE-HGF)POF |3 G:(DE-HGF)POF3 |
| 913 | 1 | _ | |a DE-HGF |b Forschungsbereich Materie |l Von Materie zu Materialien und Leben |1 G:(DE-HGF)POF3-620 |0 G:(DE-HGF)POF3-623 |2 G:(DE-HGF)POF3-600 |v Facility topic: Neutrons for Research on Condensed Matter |9 G:(DE-HGF)POF3-6G4 |x 3 |4 G:(DE-HGF)POF |3 G:(DE-HGF)POF3 |
| 914 | 1 | _ | |y 2015 |
| 915 | _ | _ | |a JCR |0 StatID:(DE-HGF)0100 |2 StatID |
| 915 | _ | _ | |a WoS |0 StatID:(DE-HGF)0110 |2 StatID |b Science Citation Index |
| 915 | _ | _ | |a WoS |0 StatID:(DE-HGF)0111 |2 StatID |b Science Citation Index Expanded |
| 915 | _ | _ | |a DBCoverage |0 StatID:(DE-HGF)0150 |2 StatID |b Web of Science Core Collection |
| 915 | _ | _ | |a DBCoverage |0 StatID:(DE-HGF)0199 |2 StatID |b Thomson Reuters Master Journal List |
| 915 | _ | _ | |a DBCoverage |0 StatID:(DE-HGF)0200 |2 StatID |b SCOPUS |
| 915 | _ | _ | |a DBCoverage |0 StatID:(DE-HGF)0300 |2 StatID |b Medline |
| 915 | _ | _ | |a DBCoverage |0 StatID:(DE-HGF)0310 |2 StatID |b NCBI Molecular Biology Database |
| 915 | _ | _ | |a DBCoverage |0 StatID:(DE-HGF)1150 |2 StatID |b Current Contents - Physical, Chemical and Earth Sciences |
| 915 | _ | _ | |a IF < 5 |0 StatID:(DE-HGF)9900 |2 StatID |
| 920 | 1 | _ | |0 I:(DE-Juel1)JCNS-2-20110106 |k JCNS-2 |l Streumethoden |x 0 |
| 920 | 1 | _ | |0 I:(DE-Juel1)PGI-4-20110106 |k PGI-4 |l Streumethoden |x 1 |
| 920 | 1 | _ | |0 I:(DE-82)080009_20140620 |k JARA-FIT |l JARA-FIT |x 2 |
| 920 | 1 | _ | |0 I:(DE-82)080012_20140620 |k JARA-HPC |l JARA - HPC |x 3 |
| 980 | _ | _ | |a journal |
| 980 | _ | _ | |a VDB |
| 980 | _ | _ | |a I:(DE-Juel1)JCNS-2-20110106 |
| 980 | _ | _ | |a I:(DE-Juel1)PGI-4-20110106 |
| 980 | _ | _ | |a I:(DE-82)080009_20140620 |
| 980 | _ | _ | |a I:(DE-82)080012_20140620 |
| 980 | _ | _ | |a UNRESTRICTED |
| 981 | _ | _ | |a I:(DE-Juel1)JCNS-2-20110106 |
| 981 | _ | _ | |a I:(DE-Juel1)PGI-4-20110106 |
| Library | Collection | CLSMajor | CLSMinor | Language | Author |
|---|