User menu

First-principles study of excitonic effects in Raman intensities

Bibliographic reference Gillet, Yannick ; Giantomassi, Matteo ; Gonze, Xavier. First-principles study of excitonic effects in Raman intensities. In: Physical review. B, Condensed matter and materials physics, Vol. 88, no.9, p. 094305/1-9 (17 September 2013)
Permanent URL http://hdl.handle.net/2078.1/135677
  1. Raman Scattering in Materials Science, ISBN:9783642086564, 10.1007/978-3-662-04221-2
  2. Stock Gerhard, Woywod Clemens, Domcke Wolfgang, Swinney Tim, Hudson Bruce S., Resonance Raman spectroscopy of theS1andS2states of pyrazine: Experiment and first principles calculation of spectra, 10.1063/1.470689
  3. Dresselhaus M.S., Dresselhaus G., Saito R., Jorio A., Raman spectroscopy of carbon nanotubes, 10.1016/j.physrep.2004.10.006
  4. Malard L.M., Pimenta M.A., Dresselhaus G., Dresselhaus M.S., Raman spectroscopy in graphene, 10.1016/j.physrep.2009.02.003
  5. Venezuela Pedro, Lazzeri Michele, Mauri Francesco, Theory of double-resonant Raman spectra in graphene: Intensity and line shape of defect-induced and two-phonon bands, 10.1103/physrevb.84.035433
  6. Hohenberg P., Kohn W., Inhomogeneous Electron Gas, 10.1103/physrev.136.b864
  7. Kohn W., Sham L. J., Self-Consistent Equations Including Exchange and Correlation Effects, 10.1103/physrev.140.a1133
  8. Martin Richard M., Electronic Structure : Basic Theory and Practical Methods, ISBN:9780511805769, 10.1017/cbo9780511805769
  9. Baroni Stefano, Giannozzi Paolo, Testa Andrea, Green’s-function approach to linear response in solids, 10.1103/physrevlett.58.1861
  10. Gonze Xavier, Lee Changyol, Dynamical matrices, Born effective charges, dielectric permittivity tensors, and interatomic force constants from density-functional perturbation theory, 10.1103/physrevb.55.10355
  11. Baroni Stefano, de Gironcoli Stefano, Dal Corso Andrea, Giannozzi Paolo, Phonons and related crystal properties from density-functional perturbation theory, 10.1103/revmodphys.73.515
  12. Baroni S., Resta R., Ab initiocalculation of the low-frequency Raman cross section in silicon, 10.1103/physrevb.33.5969
  13. Veithen Marek, Gonze Xavier, Ghosez Philippe, First-Principles Study of the Electro-Optic Effect in Ferroelectric Oxides, 10.1103/physrevlett.93.187401
  14. Veithen M., Gonze X., Ghosez Ph., Nonlinear optical susceptibilities, Raman efficiencies, and electro-optic tensors from first-principles density functional perturbation theory, 10.1103/physrevb.71.125107
  15. Hermet P., Fraysse G., Lignie A., Armand P., Papet Ph., Density Functional Theory Predictions of the Nonlinear Optical Properties in α-Quartz-type Germanium Dioxide, 10.1021/jp300855q
  16. Zhang J., Li X.F., Xu B., Yao K.L., First-principles study of the ferroelectric and optical properties of BaTeMo2O9, 10.1016/j.jallcom.2011.01.171
  17. Caracas R., Bobocioiu E., The WURM project--a freely available web-based repository of computed physical data for minerals, 10.2138/am.2011.3532
  18. P. Y. Yu, Fundamentals of Semiconductors: Physics and Material Properties (2010)
  19. Aulbur Wilfried G., Jönsson Lars, Wilkins John W., Quasiparticle Calculations in Solids, Solid State Physics (2000) ISBN:9780126077544 p.1-218, 10.1016/s0081-1947(08)60248-9
  20. Onida Giovanni, Reining Lucia, Rubio Angel, Electronic excitations: density-functional versus many-body Green’s-function approaches, 10.1103/revmodphys.74.601
  21. Runge Erich, Gross E. K. U., Density-Functional Theory for Time-Dependent Systems, 10.1103/physrevlett.52.997
  22. Botti Silvana, Sottile Francesco, Vast Nathalie, Olevano Valerio, Reining Lucia, Weissker Hans-Christian, Rubio Angel, Onida Giovanni, Del Sole Rodolfo, Godby R. W., Long-range contribution to the exchange-correlation kernel of time-dependent density functional theory, 10.1103/physrevb.69.155112
  23. Gross E.K.U., Kohn W., Time-Dependent Density-Functional Theory, Advances in Quantum Chemistry (1990) ISBN:9780120348213 p.255-291, 10.1016/s0065-3276(08)60600-0
  24. Sharma S., Dewhurst J. K., Sanna A., Gross E. K. U., Bootstrap Approximation for the Exchange-Correlation Kernel of Time-Dependent Density-Functional Theory, 10.1103/physrevlett.107.186401
  25. Compaan A., Trodahl H. J., Resonance Raman scattering in Si at elevated temperatures, 10.1103/physrevb.29.793
  26. Renucci J. B., Tyte R. N., Cardona M., Resonant Raman scattering in silicon, 10.1103/physrevb.11.3885
  27. A. L. Fetter, Quantum Theory of Many-Particle Systems (1971)
  28. Gonze Xavier, A brief introduction to the ABINIT software package, 10.1524/zkri.220.5.558.65066
  29. Gonze X., Amadon B., Anglade P.-M., Beuken J.-M., Bottin F., Boulanger P., Bruneval F., Caliste D., Caracas R., Côté M., Deutsch T., Genovese L., Ghosez Ph., Giantomassi M., Goedecker S., Hamann D.R., Hermet P., Jollet F., Jomard G., Leroux S., Mancini M., Mazevet S., Oliveira M.J.T., Onida G., Pouillon Y., Rangel T., Rignanese G.-M., Sangalli D., Shaltaf R., Torrent M., Verstraete M.J., Zerah G., Zwanziger J.W., ABINIT: First-principles approach to material and nanosystem properties, 10.1016/j.cpc.2009.07.007
  30. Monkhorst Hendrik J., Pack James D., Special points for Brillouin-zone integrations, 10.1103/physrevb.13.5188
  31. R. W. G. Wyckoff, Crystal Structures (1963)
  32. Bruneval Fabien, Gonze Xavier, AccurateGWself-energies in a plane-wave basis using only a few empty states: Towards large systems, 10.1103/physrevb.78.085125
  33. Ku Wei, Eguiluz Adolfo G., Band-Gap Problem in Semiconductors Revisited: Effects of Core States and Many-Body Self-Consistency, 10.1103/physrevlett.89.126401
  34. Arnaud B., Alouani M., All-electron projector-augmented-waveGWapproximation: Application to the electronic properties of semiconductors, 10.1103/physrevb.62.4464
  35. Landolt-Bornstein, Zahlenwerte und Funktionen aus Naturwissenschaften und Technik (1982)
  36. Levine Zachary H., Allan Douglas C., Linear optical response in silicon and germanium including self-energy effects, 10.1103/physrevlett.63.1719
  37. Renucci M. A., Renucci J. B., Zeyher R., Cardona M., Second-order Raman scattering in germanium in the vicinity of theE1,E1+Δ1edges, 10.1103/physrevb.10.4309
  38. Haydock Roger, The recursive solution of the Schrödinger equation, 10.1016/0010-4655(80)90101-0
  39. M. A. L. Cauchy, Mémoire sur la dispersion de la lumière (1836)
  40. Kammerlander David, Botti Silvana, Marques Miguel A. L, Marini Andrea, Attaccalite Claudio, Speeding up the solution of the Bethe-Salpeter equation by a double-grid method and Wannier interpolation, 10.1103/physrevb.86.125203
  41. Johnson David Linton, Local field effects and the dielectric response matrix of insulators: A model, 10.1103/physrevb.9.4475
  42. D. Pines, Elementary Excitations in Solids (1963)
  43. Jellison G. E., Modine F. A., Optical functions of silicon between 1.7 and 4.7 eV at elevated temperatures, 10.1103/physrevb.27.7466
  44. Marini Andrea, Ab InitioFinite-Temperature Excitons, 10.1103/physrevlett.101.106405
  45. Godby R. W., Needs R. J., Metal-insulator transition in Kohn-Sham theory and quasiparticle theory, 10.1103/physrevlett.62.1169
  46. Ghosez Ph., Gonze X., Godby R. W., Long-wavelength behavior of the exchange-correlation kernel in the Kohn-Sham theory of periodic systems, 10.1103/physrevb.56.12811