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Density functional perturbation theory with spin-orbit coupling: Phonon band structure of lead

Bibliographic reference Verstraete, Matthieu J. ; Torrent, Marc ; Jollet, Francois ; Zerah, Gilles ; Gonze, Xavier. Density functional perturbation theory with spin-orbit coupling: Phonon band structure of lead. In: Physical review. B, Condensed matter and materials physics, Vol. 78, no. 4, p. 045119 : 1-9 (2008)
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  1. Baroni Stefano, Giannozzi Paolo, Testa Andrea, Green’s-function approach to linear response in solids, 10.1103/physrevlett.58.1861
  2. Gonze Xavier, First-principles responses of solids to atomic displacements and homogeneous electric fields: Implementation of a conjugate-gradient algorithm, 10.1103/physrevb.55.10337
  3. 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
  4. 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
  5. Giannozzi Paolo, de Gironcoli Stefano, Pavone Pasquale, Baroni Stefano, Ab initiocalculation of phonon dispersions in semiconductors, 10.1103/physrevb.43.7231
  6. Baroni Stefano, Giannozzi Paolo, Testa Andrea, Elastic Constants of Crystals from Linear-Response Theory, 10.1103/physrevlett.59.2662
  7. Hamann D. R., Wu Xifan, Rabe Karin M., Vanderbilt David, Metric tensor formulation of strain in density-functional perturbation theory, 10.1103/physrevb.71.035117
  8. Ferreira L. G., Wei Su-Huai, Zunger Alex, First-principles calculation of alloy phase diagrams: The renormalized-interaction approach, 10.1103/physrevb.40.3197
  9. Pickard Chris J., Mauri Francesco, All-electron magnetic response with pseudopotentials: NMR chemical shifts, 10.1103/physrevb.63.245101
  10. Sebastiani Daniel, Parrinello Michele, A New ab-Initio Approach for NMR Chemical Shifts in Periodic Systems, 10.1021/jp002807j
  11. Savrasov S. Y., Savrasov D. Y., Electron-phonon interactions and related physical properties of metals from linear-response theory, 10.1103/physrevb.54.16487
  12. Lee Changyol, Gonze Xavier, Ab initiocalculation of the thermodynamic properties and atomic temperature factors ofSiO2α-quartz and stishovite, 10.1103/physrevb.51.8610
  13. Fleszar A., Gonze X., First-principles thermodynamical properties of semiconductors, 10.1103/physrevlett.64.2961
  14. Deinzer G., Strauch D., Raman tensor calculated from the2n+1theorem in density-functional theory, 10.1103/physrevb.66.100301
  15. Lazzeri Michele, Mauri Francesco, First-Principles Calculation of Vibrational Raman Spectra in Large Systems: Signature of Small Rings in CrystallineSiO2, 10.1103/physrevlett.90.036401
  16. Veithen Marek, Gonze Xavier, Ghosez Philippe, First-Principles Study of the Electro-Optic Effect in Ferroelectric Oxides, 10.1103/physrevlett.93.187401
  17. 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
  18. E. K. U. Gross, LDA Density Approximations in Quantum Chemistry and Solid State Physics (1986)
  19. Kane C. L., Mele E. J., Quantum Spin Hall Effect in Graphene, 10.1103/physrevlett.95.226801
  20. Surh Michael P., Li Ming-Fu, Louie Steven G., Spin-orbit splitting of GaAs and InSb bands near Γ, 10.1103/physrevb.43.4286
  21. Diviš Martin, Richter Manuel, Eschrig Helmut, Steinbeck Lutz, Ab initioelectronic structure, magnetism, and magnetocrystalline anisotropy ofUGa2, 10.1103/physrevb.53.9658
  22. Hartwigsen C., Goedecker S., Hutter J., Relativistic separable dual-space Gaussian pseudopotentials from H to Rn, 10.1103/physrevb.58.3641
  23. Theurich Gerhard, Hill Nicola A., Self-consistent treatment of spin-orbit coupling in solids using relativistic fully separableab initiopseudopotentials, 10.1103/physrevb.64.073106
  24. Gonze X., Beuken J.-M., Caracas R., Detraux F., Fuchs M., Rignanese G.-M., Sindic L., Verstraete M., Zerah G., Jollet F., Torrent M., Roy A., Mikami M., Ghosez Ph., Raty J.-Y., Allan D.C., First-principles computation of material properties: the ABINIT software project, 10.1016/s0927-0256(02)00325-7
  25. Kleinman Leonard, Bylander D. M., Efficacious Form for Model Pseudopotentials, 10.1103/physrevlett.48.1425
  26. Gonze Xavier, A brief introduction to the ABINIT software package, 10.1524/zkri.220.5.558.65066
  27. Richard Nicolas, Bernard Stéphane, Jollet François, Torrent Marc, Plane-wave pseudopotential study of the light actinides, 10.1103/physrevb.66.235112
  28. Fritz D. M., Reis D. A., Adams B., Akre R. A., Arthur J., Blome C., Bucksbaum P. H., Cavalieri A. L., Engemann S., Fahy S., Falcone R. W., Fuoss P. H., Gaffney K. J., George M. J., Hajdu J., Hertlein M. P., Hillyard P. B., Horn-von Hoegen M., Kammler M., Kaspar J., Kienberger R., Krejcik P., Lee S. H., Lindenberg A. M., McFarland B., Meyer D., Montagne T., Murray E. D., Nelson A. J., Nicoul M., Pahl R., Rudati J., Schlarb H., Siddons D. P., Sokolowski-Tinten K., Tschentscher Th., von der Linde D., Hastings J. B., Ultrafast Bond Softening in Bismuth: Mapping a Solid's Interatomic Potential with X-rays, 10.1126/science.1135009
  29. Murray É. D., Fahy S., Prendergast D., Ogitsu T., Fritz D. M., Reis D. A., Phonon dispersion relations and softening in photoexcited bismuth from first principles, 10.1103/physrevb.75.184301
  30. Díaz-Sánchez L. E., Romero A. H., Gonze X., Phonon band structure and interatomic force constants for bismuth: Crucial role of spin-orbit interaction, 10.1103/physrevb.76.104302
  31. Díaz-Sánchez L. E., Romero A. H., Cardona M., Kremer R. K., Gonze X., Effect of the Spin-Orbit Interaction on the Thermodynamic Properties of Crystals: Specific Heat of Bismuth, 10.1103/physrevlett.99.165504
  32. Bouchet J., Lattice dynamics ofαuranium, 10.1103/physrevb.77.024113
  33. Vanderbilt David, Soft self-consistent pseudopotentials in a generalized eigenvalue formalism, 10.1103/physrevb.41.7892
  34. Corso Andrea Dal, Conte Adriano Mosca, Spin-orbit coupling with ultrasoft pseudopotentials: Application to Au and Pt, 10.1103/physrevb.71.115106
  35. Dal Corso Andrea, Density functional perturbation theory for lattice dynamics with fully relativistic ultrasoft pseudopotentials: Application to fcc-Pt and fcc-Au, 10.1103/physrevb.76.054308
  36. Troullier N., Martins José Luriaas, Efficient pseudopotentials for plane-wave calculations, 10.1103/physrevb.43.1993
  37. Hohenberg P., Kohn W., Inhomogeneous Electron Gas, 10.1103/physrev.136.b864
  38. Kohn W., Sham L. J., Self-Consistent Equations Including Exchange and Correlation Effects, 10.1103/physrev.140.a1133
  39. Gonze Xavier, Perturbation expansion of variational principles at arbitrary order, 10.1103/physreva.52.1086
  40. Sternheimer R. M., Electronic Polarizabilities of Ions from the Hartree-Fock Wave Functions, 10.1103/physrev.96.951
  41. Gonze X., Vigneron J.-P., Density-functional approach to nonlinear-response coefficients of solids, 10.1103/physrevb.39.13120
  42. Pick Robert M., Cohen Morrel H., Martin Richard M., Microscopic Theory of Force Constants in the Adiabatic Approximation, 10.1103/physrevb.1.910
  43. Fleszar A., Resta R., Real-space force constants for lattice dynamics in silicon and germanium in the adiabatic bond-charge model, 10.1103/physrevb.34.7140
  44. Kleinman Leonard, Relativistic norm-conserving pseudopotential, 10.1103/physrevb.21.2630
  45. Bachelet Giovanni B., Schlüter M., Relativistic norm-conserving pseudopotentials, 10.1103/physrevb.25.2103
  46. Gonze Xavier, Stumpf Roland, Scheffler Matthias, Analysis of separable potentials, 10.1103/physrevb.44.8503
  47. Perdew John P., Burke Kieron, Ernzerhof Matthias, Generalized Gradient Approximation Made Simple, 10.1103/physrevlett.77.3865
  48. Brockhouse B. N., Arase T., Caglioti G., Rao K. R., Woods A. D. B., Crystal Dynamics of Lead. I. Dispersion Curves at 100°K, 10.1103/physrev.128.1099
  49. Liu Amy Y., Quong Andrew A., Linear-response calculation of electron-phonon coupling parameters, 10.1103/physrevb.53.r7575
  50. Monkhorst Hendrik J., Pack James D., Special points for Brillouin-zone integrations, 10.1103/physrevb.13.5188
  51. Verstraete Matthieu J., Gonze Xavier, Phonon band structure and electron-phonon interactions in metallic nanowires, 10.1103/physrevb.74.153408
  52. Kohn W., Image of the Fermi Surface in the Vibration Spectrum of a Metal, 10.1103/physrevlett.2.393
  53. Pisani Leonardo, Valentí Roser, Ab initiophonon calculations for the layered compound TiOCl, 10.1103/physrevb.71.180409
  54. Audouze Christophe, Jollet François, Torrent Marc, Gonze Xavier, Projector augmented-wave approach to density-functional perturbation theory, 10.1103/physrevb.73.235101
  55. Audouze Christophe, Jollet François, Torrent Marc, Gonze Xavier, Comparison between projector augmented-wave and ultrasoft pseudopotential formalisms at the density-functional perturbation theory level, 10.1103/physrevb.78.035105
  56. Hemstreet L. A., Fong C. Y., Nelson J. S., First-principles calculations of spin-orbit splittings in solids using nonlocal separable pseudopotentials, 10.1103/physrevb.47.4238
  57. Gaál-Nagy Katalin, Acceleratingab initiocalculation of phonon dispersion curves:q-point convergence, 10.1103/physrevb.77.024309