Phonon linewidths in YNi2B2C

Pramana - Journal of Physics

Volumn 71, Issue 4, 2008, Pages 687-693

  Pintschovius, L ^a   Weber, F ^a,b   Reichardt, W ^a   Kreyssig, A ^c,d   Heid, R ^a   Reznik, D ^a,e   Stuckert, O ^f   Hradil, K ^g  

^a KARLSRUHE INSTITUTE OF TECHNOLOGY   (Germany)

^b UNIVERSITY OF KARLSRUHE   (Germany)

^c DRESDEN UNIVERSITY OF TECHNOLOGY   (Germany)

^d IOWA STATE UNIVERSITY   (United States)

^e CEA SACLAY   (France)

^f MAX PLANCK INSTITUTE FOR CHEMICAL PHYSICS OF SOLIDS   (Germany)

^g UNIVERSITY OF GÖTTINGEN   (Germany)

Author keywords

Density functional theory; Electron phonon coupling; Inelastic neutron scattering

Indexed keywords

ELECTRON CORRELATIONS; ELECTRON-PHONON INTERACTIONS; ELECTRONS; FORECASTING; INELASTIC NEUTRON SCATTERING; LINEWIDTH; TEMPERATURE DISTRIBUTION;

CONDUCTION ELECTRONS; CONVENTIONAL SUPERCONDUCTORS; ELECTRON PHONON COUPLINGS; EXPERIMENTAL VERIFICATION; INELASTIC NEUTRONS; PHONON DISPERSIONS; SUPERCONDUCTING STATE; TEMPERATURE DEPENDENCE;

DENSITY FUNCTIONAL THEORY;

EID: 54249137808     PISSN: 03044289     EISSN: None     Source Type: Journal    
DOI: 10.1007/s12043-008-0257-z     Document Type: Conference Paper

References (10)

1. The DFT calculations were carried out within the framework of the mixed basis pseudopotential method using the local density approximation. A density functional perturbation approach was used for calculating properties of the lattice dynamics and electron-phonon coupling. Details can be found in R Heid and K-P Bohnen, Phys. Rev. B60, R3709 (1999)
2. H Kawano et al, Phys. Rev. Lett. 77, 4628 (1996)
3. P B Allen et al, Phys. Rev. B55, 5552 (1997)
4. F Weber, A Kreyssig, L Pintschovius, R Heid, W Reichardt, D Reznik, O Stockert and K Hradil, to be published
5. F Weber, W Reichardt, L Pintschovius, A Kreyssig, R Heid, D Reznik, O Stockert and K Hradil, in preparation
6. For the Gaussian smearing used in our calculations, a smearing by 1 meV corresponds approximately to a temperature of 5.5 K
7. The calculations required about three months of computer time for each value of the smearing parameter, using a very fast work station. Reducing the smearing parameter to 10 meV would require usage of a much denser mesh in q-space and hence an order of magnitude longer computer time
8. W Reichardt, R Heid and K-P Bohnen, J. Superconductivity 18, 759 (2005)
9. We note that many calculations published in the literature were done with ΔE = 200 meV, i.e. the largest value used in our study
10. A better approximation was recently proposed by M Calandra, and F Mauri, Phys. Rev. B71, 064501 (2005), which needs, however, a very large computational effort