User menu

Optical response of the sodium alanate system:GW0-BSE calculations and thin film measurements

Bibliographic reference van Setten, Michiel ; Gremaud, R. ; Brocks, G. ; Dam, B. ; Kresse, G. ; et. al. Optical response of the sodium alanate system:GW0-BSE calculations and thin film measurements. In: Physical review. B, Condensed matter and materials physics, Vol. 83, no.3, p. 035422 (2011)
Permanent URL
  1. Z�ttel Andreas, Hydrogen storage methods, 10.1007/s00114-004-0516-x
  2. Satyapal Sunita, Petrovic John, Read Carole, Thomas George, Ordaz Grace, The U.S. Department of Energy's National Hydrogen Storage Project: Progress towards meeting hydrogen-powered vehicle requirements, 10.1016/j.cattod.2006.09.022
  3. SAKINTUNA B, LAMARIDARKRIM F, HIRSCHER M, Metal hydride materials for solid hydrogen storage: A review☆, 10.1016/j.ijhydene.2006.11.022
  4. Bogdanović Borislav, Schwickardi Manfred, Ti-doped alkali metal aluminium hydrides as potential novel reversible hydrogen storage materials, 10.1016/s0925-8388(96)03049-6
  5. Karazhanov S. Zh., Ulyashin A. G., Similarity of electronic structure and optical properties of Mg2NiH4and Si, 10.1209/0295-5075/82/48004
  6. Maekawa Hideki, Matsuo Motoaki, Takamura Hitoshi, Ando Mariko, Noda Yasuto, Karahashi Taiki, Orimo Shin-ichi, Halide-Stabilized LiBH4, a Room-Temperature Lithium Fast-Ion Conductor, 10.1021/ja807392k
  7. Gremaud R., Broedersz C. P., Borsa D. M., Borgschulte A., Mauron P., Schreuders H., Rector J. H., Dam B., Griessen R., Hydrogenography: An Optical Combinatorial Method To Find New Light-Weight Hydrogen-Storage Materials, 10.1002/adma.200602560
  8. van Gelderen P., Bobbert P. A., Kelly P. J., Brocks G., Parameter-Free Quasiparticle Calculations forYH3, 10.1103/physrevlett.85.2989
  9. Gelderen P. van, Bobbert P. A., Kelly P. J., Brocks G., Tolboom R., Parameter-free calculation of single-particle electronic excitations inYH3, 10.1103/physrevb.66.075104
  10. Lebègue S, Alouani M, Arnaud B, Pickett W. E, Pressure-induced simultaneous metal-insulator and structural-phase transitions in LiH: A quasiparticle study, 10.1209/epl/i2003-00562-1
  11. 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
  12. Isidorsson J., Giebels I. A. M. E., Arwin H., Griessen R., Optical properties ofMgH2measuredin situby ellipsometry and spectrophotometry, 10.1103/physrevb.68.115112
  13. Moysés Araújo C., Lebègue S., Eriksson O., Arnaud B., Alouani M., Ahuja R., Electronic and optical properties of α, γ, and β phases of MgH2: A first-principles GW investigation, 10.1063/1.2128041
  14. Peles A., Alford J. A., Ma Zhu, Yang Li, Chou M. Y., First-principles study ofNaAlH4andNa3AlH6complex hydrides, 10.1103/physrevb.70.165105
  15. van Setten M. J., Popa V. A., de Wijs G. A., Brocks G., Electronic structure and optical properties of lightweight metal hydrides, 10.1103/physrevb.75.035204
  16. van Setten Michiel J., de Wijs Gilles A., Brocks Geert, Ab initiostudy of the effects of transition metal doping ofMg2NiH4, 10.1103/physrevb.76.075125
  17. van Setten Michiel J., Er Süleyman, Brocks Geert, de Groot Robert A., de Wijs Gilles A., First-principles study of the optical properties ofMgxTi1−xH2, 10.1103/physrevb.79.125117
  18. Er Süleyman, van Setten Michiel J, de Wijs Gilles A, Brocks Geert, First-principles modelling of magnesium titanium hydrides, 10.1088/0953-8984/22/7/074208
  19. Hedin Lars, New Method for Calculating the One-Particle Green's Function with Application to the Electron-Gas Problem, 10.1103/physrev.139.a796
  20. Aryasetiawan F, Gunnarsson O, TheGWmethod, 10.1088/0034-4885/61/3/002
  21. W. G. Aulbur, Solid State Physics (2000)
  22. Onida Giovanni, Reining Lucia, Rubio Angel, Electronic excitations: density-functional versus many-body Green’s-function approaches, 10.1103/revmodphys.74.601
  23. Blöchl P. E., Projector augmented-wave method, 10.1103/physrevb.50.17953
  24. Shishkin M., Kresse G., Implementation and performance of the frequency-dependentGWmethod within the PAW framework, 10.1103/physrevb.74.035101
  25. Shishkin M., Kresse G., Self-consistentGWcalculations for semiconductors and insulators, 10.1103/physrevb.75.235102
  26. Sham L. J., Rice T. M., Many-Particle Derivation of the Effective-Mass Equation for the Wannier Exciton, 10.1103/physrev.144.708
  27. Albrecht Stefan, Reining Lucia, Del Sole Rodolfo, Onida Giovanni, Ab InitioCalculation of Excitonic Effects in the Optical Spectra of Semiconductors, 10.1103/physrevlett.80.4510
  28. Paier Joachim, Marsman Martijn, Kresse Georg, Dielectric properties and excitons for extended systems from hybrid functionals, 10.1103/physrevb.78.121201
  29. Ramos L. E., Paier J., Kresse G., Bechstedt F., Optical spectra of Si nanocrystallites: Bethe-Salpeter approach versus time-dependent density-functional theory, 10.1103/physrevb.78.195423
  30. Kresse G., Furthmüller J., Efficient iterative schemes forab initiototal-energy calculations using a plane-wave basis set, 10.1103/physrevb.54.11169
  31. Kresse G., Furthmüller J., Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set, 10.1016/0927-0256(96)00008-0
  32. Kresse G., Hafner J., Ab initiomolecular dynamics for liquid metals, 10.1103/physrevb.47.558
  33. Kresse G., Joubert D., From ultrasoft pseudopotentials to the projector augmented-wave method, 10.1103/physrevb.59.1758
  34. E. Zintl, Z. Phys. Chem. B, 14, 265 (1931)
  35. Shull C. G., Wollan E. O., Morton G. A., Davidson W. L., Neutron Diffraction Studies of NaH and NaD, 10.1103/physrev.73.842
  36. Perdew John P., Chevary J. A., Vosko S. H., Jackson Koblar A., Pederson Mark R., Singh D. J., Fiolhais Carlos, Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation, 10.1103/physrevb.46.6671
  37. Hauback B.C, Brinks H.W, Jensen C.M, Murphy K, Maeland A.J, Neutron diffraction structure determination of NaAlD4, 10.1016/s0925-8388(03)00136-1
  38. Rönnebro Ewa, Noréus Dag, Kadir Karim, Reiser Alexander, Bogdanovic Borislav, Investigation of the perovskite related structures of NaMgH3, NaMgF3 and Na3AlH6, 10.1016/s0925-8388(99)00665-9
  39. Filippi M., Rector J. H., Gremaud R., van Setten M. J., Dam B., Lightweight sodium alanate thin films grown by reactive sputtering, 10.1063/1.3236525
  40. M. Born, Principles of Optics (1999)
  41. O’Leary Stephen K., Johnson S. R., Lim P. K., The relationship between the distribution of electronic states and the optical absorption spectrum of an amorphous semiconductor: An empirical analysis, 10.1063/1.365643
  42. Perdew John P., Burke Kieron, Ernzerhof Matthias, Generalized Gradient Approximation Made Simple, 10.1103/physrevlett.77.3865
  43. M. Fox, Optical Properties of Solids (2010)