Probing coupling between 'rattling' and extended lattice modes using time-of-flight neutron scattering combined with ab-initio calculations-introducing the PALD method

Nuclear Instruments and Methods in Physics Research, Section A: Accelerators, Spectrometers, Detectors and Associated Equipment

Volumn 600, Issue 1, 2009, Pages 226-228

  Johnson, M R ^a   Koza, M M ^a   Capogna, L ^a   Mutka, H ^a  

^a INSTITUT LAUE LANGEVIN   (France)

Author keywords

Ab initio calculations; Inelastic neutron scattering; Lattice dynamics; Rattling modes; Time of flight spectroscopy

Indexed keywords

CRYSTAL LATTICES; DYNAMICS; INELASTIC NEUTRON SCATTERING; LATTICE VIBRATIONS; NEGATIVE IONS; NEUTRON DIFFRACTION; NEUTRON SCATTERING; NEUTRONS; OXIDE SUPERCONDUCTORS; POLYCRYSTALLINE MATERIALS; POWDERS; SCATTERING; THERMOELECTRICITY;

AB-INITIO; AB-INITIO CALCULATIONS; ATOMIC SPECIES; DETAILED MODELING; INELASTIC RESPONSE; LATTICE DYNAMICS; LATTICE MODES; MATERIAL SCIENCE; NEW CLASS; PHASE COHERENCES; PHONON CALCULATIONS; POLY-CRYSTALLINE; POLYCRYSTALLINE SAMPLES; RATTLING MODES; THERMOELECTRIC MATERIALS; TIME OF FLIGHTS; TIME-OF-FLIGHT SPECTROSCOPY; WAVE VECTORS;

SOLIDS;

EID: 59649101569     PISSN: 01689002     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.nima.2008.11.127     Document Type: Article

References (6)

1. M. Koza, et al., in: XXV International Conference on Thermoelectrics, IEEE Publication Cat no. 06TH8931, 2006.
2. Koza M., et al. Nat. Mater. 7 (2008) 805
3. For the basic focusing principles see e.g., H. Mutka, Nucl. Instr. and Meth. A 338 (1994) 144 and also J.R. Stewart, et al., J. Neutron Res. 15 (2007) 95.
4. Vienna Ab-Initio Simulation Package, G. Kresse, J. Furtmueller, Phys. Rev B 54 (1996) 11169, see also 〈http://cms.mpi.univie.ac.at/VASP/〉.
5. K. Parlinski, in: Neutrons and Numerical Methods, AIP Conference proceedings, vol. 479, 1999, See also 〈http://wolf.ifj.edu.pl/phonon/〉.
6. Sales B.C., Mandrus D., Chakoumakos B.C., Keppens V., and Thompson J.R. Phys. Rev. B 56 (1997) 15081