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Band structure of gold from many-body perturbation theory

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  1. Christensen N. Egede, Seraphin B. O., Relativistic Band Calculation and the Optical Properties of Gold, 10.1103/physrevb.4.3321
  2. Heimann P, Neddermeyer H, Ultraviolet photoemission from single crystals and the bandstructure of gold, 10.1088/0305-4608/7/1/008
  3. Pyykko Pekka, Desclaux Jean Paul, Relativity and the periodic system of elements, 10.1021/ar50140a002
  4. Maggs A. C., Ashcroft N. W., Electronic fluctuation and cohesion in metals, 10.1103/physrevlett.59.113
  5. Courths R., Zimmer H. -G., Goldmann A., Saalfeld H., Electronic structure of gold: An angle-resolved photoemission study along theΛline, 10.1103/physrevb.34.3577
  6. Romaniello P., de Boeij P. L., The role of relativity in the optical response of gold within the time-dependent current-density-functional theory, 10.1063/1.1884985
  7. Marini Andrea, Onida Giovanni, Del Sole Rodolfo, Quasiparticle Electronic Structure of Copper in theGWApproximation, 10.1103/physrevlett.88.016403
  8. Marini Andrea, Del Sole Rodolfo, Onida Giovanni, First-principles calculation of the plasmon resonance and of the reflectance spectrum of silver in theGWapproximation, 10.1103/physrevb.66.115101
  9. Yi Zhijun, Ma Yuchen, Rohlfing Michael, Silkin V. M., Chulkov E. V., Quasiparticle band structures and lifetimes in noble metals using Gaussian orbital basis sets, 10.1103/physrevb.81.125125
  10. Gatti Matteo, Bruneval Fabien, Olevano Valerio, Reining Lucia, Understanding Correlations in Vanadium Dioxide from First Principles, 10.1103/physrevlett.99.266402
  11. Bruneval Fabien, Vast Nathalie, Reining Lucia, Effect of self-consistency on quasiparticles in solids, 10.1103/physrevb.74.045102
  12. van Schilfgaarde M., Kotani Takao, Faleev S., Quasiparticle Self-ConsistentGWTheory, 10.1103/physrevlett.96.226402
  13. Kotani Takao, van Schilfgaarde Mark, Faleev Sergey V., Quasiparticle self-consistentGWmethod: A basis for the independent-particle approximation, 10.1103/physrevb.76.165106
  14. Kotani Takao, Schilfgaarde Mark van, Faleev Sergey V, Chantis Athanasios, Quasiparticle self-consistent GW method: a short summary, 10.1088/0953-8984/19/36/365236
  15. Heyd Jochen, Scuseria Gustavo E., Ernzerhof Matthias, Hybrid functionals based on a screened Coulomb potential, 10.1063/1.1564060
  16. Heyd Jochen, Scuseria Gustavo E., Ernzerhof Matthias, Erratum: “Hybrid functionals based on a screened Coulomb potential” [J. Chem. Phys. 118, 8207 (2003)], 10.1063/1.2204597
  17. Heyd Jochen, Scuseria Gustavo E., Assessment and validation of a screened Coulomb hybrid density functional, 10.1063/1.1668634
  18. Heyd Jochen, Scuseria Gustavo E., Efficient hybrid density functional calculations in solids: Assessment of the Heyd–Scuseria–Ernzerhof screened Coulomb hybrid functional, 10.1063/1.1760074
  19. Heyd Jochen, Peralta Juan E., Scuseria Gustavo E., Martin Richard L., Energy band gaps and lattice parameters evaluated with the Heyd-Scuseria-Ernzerhof screened hybrid functional, 10.1063/1.2085170
  20. Peralta Juan E., Heyd Jochen, Scuseria Gustavo E., Martin Richard L., Spin-orbit splittings and energy band gaps calculated with the Heyd-Scuseria-Ernzerhof screened hybrid functional, 10.1103/physrevb.74.073101
  21. ITOH TAKASHI, Derivation of Nonrelativistic Hamiltonian for Electrons from Quantum Electrodynamics, 10.1103/revmodphys.37.159
  22. Sakuma R., Friedrich C., Miyake T., Blügel S., Aryasetiawan F., GWcalculations including spin-orbit coupling: Application to Hg chalcogenides, 10.1103/physrevb.84.085144
  23. Hedin Lars, New Method for Calculating the One-Particle Green's Function with Application to the Electron-Gas Problem, 10.1103/physrev.139.a796
  24. Hedin Lars, Lundqvist Stig, Effects of Electron-Electron and Electron-Phonon Interactions on the One-Electron States of Solids, Solid State Physics (1970) ISBN:9780126077230 p.1-181, 10.1016/s0081-1947(08)60615-3
  25. Hybertsen Mark S., Louie Steven G., First-Principles Theory of Quasiparticles: Calculation of Band Gaps in Semiconductors and Insulators, 10.1103/physrevlett.55.1418
  26. Hybertsen Mark S., Louie Steven G., Electron correlation in semiconductors and insulators: Band gaps and quasiparticle energies, 10.1103/physrevb.34.5390
  27. Godby R. W., Schlüter M., Sham L. J., Accurate Exchange-Correlation Potential for Silicon and Its Discontinuity on Addition of an Electron, 10.1103/physrevlett.56.2415
  28. Godby R. W., Schlüter M., Sham L. J., Self-energy operators and exchange-correlation potentials in semiconductors, 10.1103/physrevb.37.10159
  29. Pulci O., Marsili M., Luppi E., Hogan C., Garbuio V., Sottile F., Magri R., Del Sole R., Electronic excitations in solids: Density functional and Green's function theory, 10.1002/pssb.200541115
  30. Godby R. W., Needs R. J., Metal-insulator transition in Kohn-Sham theory and quasiparticle theory, 10.1103/physrevlett.62.1169
  31. F. Aryasetiawan, Advances in Condensed Matter Science (2000)
  32. Kotani Takao, van Schilfgaarde Mark, All-electron GW approximation with the mixed basis expansion based on the full-potential LMTO method, 10.1016/s0038-1098(02)00028-5
  33. Lebègue S., Arnaud B., Alouani M., Bloechl P. E., Implementation of an all-electron GW approximation based on the projector augmented wave method without plasmon pole approximation: Application to Si, SiC, AlAs, InAs, NaH, and KH, 10.1103/physrevb.67.155208
  34. Aryasetiawan F., Biermann S., Generalized Hedin’s Equations for Quantum Many-Body Systems with Spin-Dependent Interactions, 10.1103/physrevlett.100.116402
  35. Aryasetiawan Ferdi, Biermann Silke, Generalized Hedin equations and σGσW approximation for quantum many-body systems with spin-dependent interactions, 10.1088/0953-8984/21/6/064232
  36. N. W. Ashcroft, Solid State Physics (1966)
  37. 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
  38. Kresse G., Hafner J., Ab initiomolecular dynamics for liquid metals, 10.1103/physrevb.47.558
  39. Kresse G., Furthmüller J., Efficient iterative schemes forab initiototal-energy calculations using a plane-wave basis set, 10.1103/physrevb.54.11169
  40. Perdew John P., Burke Kieron, Ernzerhof Matthias, Generalized Gradient Approximation Made Simple, 10.1103/physrevlett.77.3865
  41. Teter Michael, Additional condition for transferability in pseudopotentials, 10.1103/physrevb.48.5031
  42. Grinberg Ilya, Ramer Nicholas J., Rappe Andrew M., Transferable relativistic Dirac-Slater pseudopotentials, 10.1103/physrevb.62.2311
  43. Monkhorst Hendrik J., Pack James D., Special points for Brillouin-zone integrations, 10.1103/physrevb.13.5188
  44. Botti Silvana, Vast Nathalie, Reining Lucia, Olevano Valerio, Andreani Lucio Claudio, Ab InitioCalculations of the Anisotropic Dielectric Tensor ofGaAs/AlAsSuperlattices, 10.1103/physrevlett.89.216803
  45. Shaltaf R., Rignanese G.-M., Gonze X., Giustino Feliciano, Pasquarello Alfredo, Band Offsets at theSi/SiO2Interface from Many-Body Perturbation Theory, 10.1103/physrevlett.100.186401
  46. Stankovski M., Antonius G., Waroquiers D., Miglio A., Dixit H., Sankaran K., Giantomassi M., Gonze X., Côté M., Rignanese G.-M., G0W0band gap of ZnO: Effects of plasmon-pole models, 10.1103/physrevb.84.241201
  47. Mostofi Arash A., Yates Jonathan R., Lee Young-Su, Souza Ivo, Vanderbilt David, Marzari Nicola, wannier90: A tool for obtaining maximally-localised Wannier functions, 10.1016/j.cpc.2007.11.016
  48. Yates Jonathan R., Wang Xinjie, Vanderbilt David, Souza Ivo, Spectral and Fermi surface properties from Wannier interpolation, 10.1103/physrevb.75.195121
  49. Hamann D. R., Vanderbilt David, Maximally localized Wannier functions for GW quasiparticles, 10.1103/physrevb.79.045109
  50. Rohlfing Michael, Krüger Peter, Pollmann Johannes, Quasiparticle Band Structure of CdS, 10.1103/physrevlett.75.3489
  51. Olevano Valerio, Reining Lucia, Excitonic Effects on the Silicon Plasmon Resonance, 10.1103/physrevlett.86.5962
  52. Koelling D D, Harmon B N, A technique for relativistic spin-polarised calculations, 10.1088/0022-3719/10/16/019
  53. Takeda T., The scalar relativistic approximation, 10.1007/bf01322185
  54. Gollisch H., Fritsche L., Relativistic one-particle equation for electron states of heavy metals, 10.1002/pssb.2220860116
  55. Del Sole Rodolfo, Adragna Giovanni, Olevano Valerio, Reining Lucia, Long-range behavior and frequency dependence of exchange-correlation kernels in solids, 10.1103/physrevb.67.045207
  56. Cazzaniga Marco, Manini Nicola, Molinari Luca Guido, Onida Giovanni, Ab initioself-energy corrections in systems with metallic screening, 10.1103/physrevb.77.035117
  57. Mills K. A., Davis R. F., Kevan S. D., Thornton G., Shirley D. A., Angle-resolved photoemission determination ofΛ-line valence bands in Pt and Au using synchrotron radiation, 10.1103/physrevb.22.581
  58. A. Baalmann, Ann. Israel Phys. Soc., 6, 351 (1983)
  59. Jaklevic R. C., Davis L. C., Band signatures in the low-energy-electron reflectance spectra of fcc metals, 10.1103/physrevb.26.5391
  60. Szczepanek Paul, Glosser R., Piezo-optical constants of gold, 10.1016/0038-1098(74)91395-7
  61. Jaklevic R. C., Lambe John, Experimental study of quantum size effects in thin metal films by electron tunneling, 10.1103/physrevb.12.4146
  62. Chen An-Ban, Segall B., Piezooptical response associated with the interconduction band transitions in the noble metals, 10.1016/0038-1098(76)91421-6
  63. Marel D.v.d., Sawatzky G.A., Zeller R., Hillebrecht F.U., Fuggle J.C., Unoccupied band critical point energies of noble metals determined with Bremsstrahlung isochromat spectroscopy, 10.1016/0038-1098(84)90057-7
  64. Jain Manish, Chelikowsky James R., Louie Steven G., Reliability of Hybrid Functionals in Predicting Band Gaps, 10.1103/physrevlett.107.216806
  65. Paier J., Marsman M., Hummer K., Kresse G., Gerber I. C., Ángyán J. G., Screened hybrid density functionals applied to solids, 10.1063/1.2187006
  66. Marsman M, Paier J, Stroppa A, Kresse G, Hybrid functionals applied to extended systems, 10.1088/0953-8984/20/6/064201
  67. Hartwigsen C., Goedecker S., Hutter J., Relativistic separable dual-space Gaussian pseudopotentials from H to Rn, 10.1103/physrevb.58.3641
Bibliographic reference Rangel, T. ; Kecik, D. ; Trevisanutto, P.E. ; Rignanese, Gian-Marco ; Van Swygenhoven, H. ; et. al. Band structure of gold from many-body perturbation theory. In: Physical Review B, Vol. 86, no.12, p. 125125 (2012)
Permanent URL http://hdl.handle.net/2078/117227