User menu

Electronic structure and optical properties of lightweight metal hydrides

Bibliographic reference van Setten, Michiel ; Popa, V. A. ; de Wijs, G. A. ; Brocks, G.. Electronic structure and optical properties of lightweight metal hydrides. In: Physical review. B, Condensed matter and materials physics, Vol. 75, no.3, p. 035204 (2007)
Permanent URL
  1. Schüth F., Bogdanović B., Felderhoff M., Light metal hydrides and complex hydrides for hydrogen storage, 10.1039/b406522k
  2. Griessen R., Driessen A., Heat of formation and band structure of binary and ternary metal hydrides, 10.1103/physrevb.30.4372
  3. Bohmhammel K., Wolf U., Wolf G., Königsberger E., Thermodynamic optimization of the system magnesium–hydrogen, 10.1016/s0040-6031(99)00235-x
  4. Wolverton C., Ozoliņš V., Asta M., Hydrogen in aluminum: First-principles calculations of structure and thermodynamics, 10.1103/physrevb.69.144109
  5. Bogdanović Borislav, Schwickardi Manfred, Ti-doped alkali metal aluminium hydrides as potential novel reversible hydrogen storage materials, 10.1016/s0925-8388(96)03049-6
  6. Bogdanović B., Felderhoff M., Kaskel S., Pommerin A., Schlichte K., Schüth F., Improved Hydrogen Storage Properties of Ti-Doped Sodium Alanate Using Titanium Nanoparticles as Doping Agents, 10.1002/adma.200304711
  7. van Setten M. J., de Wijs G. A., Popa V. A., Brocks G., Ab initiostudy ofMg(AlH4)2, 10.1103/physrevb.72.073107
  8. Løvvik O. M., Opalka Susanne M., Brinks Hendrik W., Hauback Bjørn C., Crystal structure and thermodynamic stability of the lithium alanatesLiAlH4andLi3AlH6, 10.1103/physrevb.69.134117
  9. Løvvik O. M., Molin P. N., Density-functional band-structure calculations of magnesium alanateMg(AlH4)2, 10.1103/physrevb.72.073201
  10. Andreasen A., Vegge T., Pedersen A.S., Dehydrogenation kinetics of as-received and ball-milled LiAlH4, 10.1016/j.jssc.2005.09.027
  11. Mamatha M., Weidenthaler C., Pommerin A., Felderhoff M., Schüth F., Comparative studies of the decomposition of alanates followed by in situ XRD and DSC methods, 10.1016/j.jallcom.2005.09.004
  12. T. N. Dymova, Russ. J. Coord. Chem., 20, 263 (1994)
  13. Gremaud R., Borgschulte A., Lohstroh W., Schreuders H., Züttel A., Dam B., Griessen R., Ti-catalyzed Mg(AlH4)2: A reversible hydrogen storage material, 10.1016/j.jallcom.2005.01.140
  14. Olk C. H., Tibbetts G. G., Simon D., Moleski J. J., Combinatorial preparation and infrared screening of hydrogen sorbing metal alloys, 10.1063/1.1577815
  15. Huiberts J. N., Griessen R., Rector J. H., Wijngaarden R. J., Dekker J. P., de Groot D. G., Koeman N. J., Yttrium and lanthanum hydride films with switchable optical properties, 10.1038/380231a0
  16. Kremers M., Koeman N. J., Griessen R., Notten P. H. L., Tolboom R., Kelly P. J., Duine P. A., Optical transmission spectroscopy of switchable yttrium hydride films, 10.1103/physrevb.57.4943
  17. Griessen R., Kerssemakers J. W. J., van der Molen S. J., Koeman N. J., Günther R., 10.1038/35020024
  18. Richardson T. J., Slack J. L., Armitage R. D., Kostecki R., Farangis B., Rubin M. D., Switchable mirrors based on nickel–magnesium films, 10.1063/1.1371959
  19. Lohstroh W., Westerwaal R. J., Noheda B., Enache S., Giebels I. A. M. E., Dam B., Griessen R., Self-Organized Layered Hydrogenation in BlackMg2NiHxSwitchable Mirrors, 10.1103/physrevlett.93.197404
  20. Lohstroh W., Westerwaal R. J., van Mechelen J. L. M., Chacon C., Johansson E., Dam B., Griessen R., Structural and optical properties ofMg2NiHxswitchable mirrors upon hydrogen loading, 10.1103/physrevb.70.165411
  21. Kumar Pushpendra, Malhotra L.K., Electrochemical study of Pd capped samarium hydride thin film switchable mirror, 10.1016/j.tsf.2005.05.042
  22. Lokhorst A.C., Dam B., Giebels I.A.M.E., Welling M.S., Lohstroh W., Griessen R., Thermochromic metal-hydride bilayer devices, 10.1016/j.jallcom.2005.01.128
  23. Dilts J. A., Ashby E. C., Thermal decomposition of complex metal hydrides, 10.1021/ic50112a015
  24. T. N. Dymova, Koord. Khim., 21, 175 (1995)
  25. Gross K.J, Majzoub E.H, Spangler S.W, The effects of titanium precursors on hydriding properties of alanates, 10.1016/s0925-8388(03)00141-5
  26. Züttel A., Rentsch S., Fischer P., Wenger P., Sudan P., Mauron Ph., Emmenegger Ch., Hydrogen storage properties of LiBH4, 10.1016/s0925-8388(02)01253-7
  27. Fichtner Maximilian, Engel Jens, Fuhr Olaf, Glöss Andreas, Rubner Oliver, Ahlrichs Reinhart, The Structure of Magnesium Alanate, 10.1021/ic034160y
  28. Arroyo y de Dompablo M.E, Ceder G, First principles investigations of complex hydrides AMH4 and A3MH6 (A=Li, Na, K, M=B, Al, Ga) as hydrogen storage systems, 10.1016/s0925-8388(03)00522-x
  29. Peles A., Alford J. A., Ma Zhu, Yang Li, Chou M. Y., First-principles study ofNaAlH4andNa3AlH6complex hydrides, 10.1103/physrevb.70.165105
  30. 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
  31. Kresse G., Joubert D., From ultrasoft pseudopotentials to the projector augmented-wave method, 10.1103/physrevb.59.1758
  32. Blöchl P. E., Projector augmented-wave method, 10.1103/physrevb.50.17953
  33. Kresse G., Furthmüller J., Efficient iterative schemes forab initiototal-energy calculations using a plane-wave basis set, 10.1103/physrevb.54.11169
  34. 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
  35. Kresse G., Hafner J., Ab initiomolecular dynamics for liquid metals, 10.1103/physrevb.47.558
  36. Vajeeston P., Ravindran P., Vidya R., Fjellvåg H., Kjekshus A., Design of Potential Hydrogen-Storage Materials Using First-Principle Density-Functional Calculations, 10.1021/cg0342260
  37. Løvvik Ole Martin, Swang Ole, Opalka Susanne M., Modeling alkali alanates for hydrogen storage by density-functional band-structure calculations, 10.1557/jmr.2005.0397
  38. Aryasetiawan F, Gunnarsson O, TheGWmethod, 10.1088/0034-4885/61/3/002
  39. Onida Giovanni, Reining Lucia, Rubio Angel, Electronic excitations: density-functional versus many-body Green’s-function approaches, 10.1103/revmodphys.74.601
  40. W. G. Aulbur, Solid State Phys., Adv. Res. Appl., 54, 1 (2000)
  41. Perdew J. P., Zunger Alex, Self-interaction correction to density-functional approximations for many-electron systems, 10.1103/physrevb.23.5048
  42. Hybertsen Mark S., Louie Steven G., Spin-orbit splitting in semiconductors and insulators from theab initiopseudopotential, 10.1103/physrevb.34.2920
  43. Godby R. W., Schlüter M., Sham L. J., Self-energy operators and exchange-correlation potentials in semiconductors, 10.1103/physrevb.37.10159
  44. van Schilfgaarde M., Kotani Takao, Faleev S., Quasiparticle Self-ConsistentGWTheory, 10.1103/physrevlett.96.226402
  45. van Gelderen P., Bobbert P. A., Kelly P. J., Brocks G., Parameter-Free Quasiparticle Calculations forYH3, 10.1103/physrevlett.85.2989
  46. 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
  47. Troullier N., Martins José Luriaas, Efficient pseudopotentials for plane-wave calculations, 10.1103/physrevb.43.1993
  48. Rojas H. N., Godby R. W., Needs R. J., Space-Time Method forAb InitioCalculations of Self-Energies and Dielectric Response Functions of Solids, 10.1103/physrevlett.74.1827
  49. Rieger Martin M., Steinbeck L., White I.D., Rojas H.N., Godby R.W., The GW space-time method for the self-energy of large systems, 10.1016/s0010-4655(98)00174-x
  50. van der Horst J.-W., Bobbert P. A., de Jong P. H. L., Michels M. A. J., Brocks G., Kelly P. J., Ab initioprediction of the electronic and optical excitations in polythiophene: Isolated chains versus bulk polymer, 10.1103/physrevb.61.15817
  51. V. G. Plekhanov, Sov. Phys. Solid State, 18, 2438 (1976)
  52. Baroni S., Pastori Parravicini G., Pezzica G., Quasiparticle band structure of lithium hydride, 10.1103/physrevb.32.4077
  53. Adler Stephen L., Quantum Theory of the Dielectric Constant in Real Solids, 10.1103/physrev.126.413
  54. Wiser Nathan, Dielectric Constant with Local Field Effects Included, 10.1103/physrev.129.62
  55. Del Sole R., Girlanda Raffaello, Optical properties of semiconductors within the independent-quasiparticle approximation, 10.1103/physrevb.48.11789
  56. Gajdoš M., Hummer K., Kresse G., Furthmüller J., Bechstedt F., Linear optical properties in the projector-augmented wave methodology, 10.1103/physrevb.73.045112
  57. Arnaud B., Alouani M., Local-field and excitonic effects in the calculated optical properties of semiconductors from first-principles, 10.1103/physrevb.63.085208
  58. Adolph B., Furthmüller J., Bechstedt F., Optical properties of semiconductors using projector-augmented waves, 10.1103/physrevb.63.125108
  59. 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
  60. 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
  61. Shirley Eric L., Many-body effects on bandwidths in ionic, noble gas, and molecular solids, 10.1103/physrevb.58.9579
  62. Isidorsson J., Giebels I. A. M. E., Arwin H., Griessen R., Optical properties ofMgH2measuredin situby ellipsometry and spectrophotometry, 10.1103/physrevb.68.115112
  63. 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
  64. Vajeeston P., Ravindran P., Kjekshus A., Fjellvåg H., Pressure-Induced Structural Transitions inMgH2, 10.1103/physrevlett.89.175506
  65. Martins José Luís, Equations of state of alkali hydrides at high pressures, 10.1103/physrevb.41.7883
  66. Bortz M, Bertheville B, Böttger G, Yvon K, Structure of the high pressure phase γ-MgH2 by neutron powder diffraction, 10.1016/s0925-8388(99)00028-6
  67. Yu Rici, Lam Pui K., Electronic and structural properties ofMgH2, 10.1103/physrevb.37.8730
  68. Turley June W., Rinn Harold W., Crystal structure of aluminum hydride, 10.1021/ic50071a005
  69. 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
  70. Chung Sai-Cheong, Morioka Hiroyuki, Thermochemistry and crystal structures of lithium, sodium and potassium alanates as determined by ab initio simulations, 10.1016/j.jallcom.2003.09.130
  71. Aguayo A., Singh D. J., Electronic structure of the complex hydrideNaAlH4, 10.1103/physrevb.69.155103
  72. Vajeeston P., Ravindran P., Vidya R., Fjellvåg H., Kjekshus A., Pressure-induced phase of NaAlH4: A potential candidate for hydrogen storage?, 10.1063/1.1566086
  73. Hauback B.C, Brinks H.W, Fjellvåg H, Accurate structure of LiAlD4 studied by combined powder neutron and X-ray diffraction, 10.1016/s0925-8388(02)00517-0
  74. Song Y., Singh R., Guo Z. X., A First-Principles Study of the Electronic Structure and Stability of a Lithium Aluminum Hydride for Hydrogen Storage, 10.1021/jp0603280
  75. Vajeeston P., Ravindran P., Vidya R., Fjellvåg H., Kjekshus A., Huge-pressure-induced volume collapse inLiAlH4and its implications to hydrogen storage, 10.1103/physrevb.68.212101
  76. Vajeeston P., Ravindran P., Kjekshus A., Fjellvåg H., Structural stability and electronic structure forLi3AlH6, 10.1103/physrevb.69.020104
  77. Brinks H.W., Hauback B.C., The structure of Li3AlD6, 10.1016/s0925-8388(02)01348-8
  78. 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
  79. de Boer P. K., de Groot R. A., The origin of the conduction band in table salt, 10.1119/1.19282
  80. de Boer P.K., de Groot R.A., Conduction bands and invariant energy gaps in alkali bromides, 10.1007/s100510050346
  81. Slater J. C., Shockley W., Optical Absorption by the Alkali Halides, 10.1103/physrev.50.705