Density functional theory calculations on microscopic aspects of oxygen diffusion in ceria-based materials
暂无分享,去创建一个
Samir F. Matar | Michel Pouchard | M. Pouchard | S. Matar | Christine Frayret | Antoine Villesuzanne | A. Villesuzanne | C. Frayret
[1] Elisabeth Sjöstedt,et al. Efficient linearization of the augmented plane-wave method , 2001 .
[2] K. Schwarz,et al. Electronic structure calculations of solids using the WIEN2k package for material sciences , 2002 .
[3] G. Kresse,et al. Ab initio molecular dynamics for liquid metals. , 1993 .
[4] A. B. Lidiard. Atomistic calculations of defects in ionic solids-their development and their significance , 1993 .
[5] C. Grey,et al. Probing Oxygen Motion in Disordered Anionic Conductors with 17O and 51V MAS NMR Spectroscopy , 2002, Science.
[6] D.J.M. Bevan,et al. Ordered intermediate phases in the system CeO2Ce2O3 , 1955 .
[7] Stefano de Gironcoli,et al. Vacancy self-diffusion parameters in tungsten: Finite electron-temperature LDA calculations , 1998 .
[8] W. Petry,et al. Potential and Limits of Nuclear Methods in Diffusion Studies , 1987 .
[9] T. Rahman,et al. Role of Lattice Vibrations in Adatom Diffusion , 1997 .
[10] G. Vineyard. Frequency factors and isotope effects in solid state rate processes , 1957 .
[11] Wang,et al. Accurate and simple analytic representation of the electron-gas correlation energy. , 1992, Physical review. B, Condensed matter.
[12] J. Bassat,et al. Oxygen transport properties of La2Ni1−xCuxO4+δ mixed conducting oxides , 2003 .
[13] R. Bader. Atoms in molecules : a quantum theory , 1990 .
[14] R. D. Shannon. Revised effective ionic radii and systematic studies of interatomic distances in halides and chalcogenides , 1976 .
[15] R. Rüffer,et al. DIFFUSION IN A CRYSTAL LATTICE WITH NUCLEAR RESONANT SCATTERING OF SYNCHROTRON RADIATION , 1998 .
[16] Richard F. W. Bader. A quantum theory of molecular structure and its applications , 1991 .
[17] J. Kilner,et al. The effects of dopant cation-oxygen vacancy complexes on the anion transport properties of non-stoichiometric fluorite oxides , 1982 .
[18] Kresse,et al. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. , 1996, Physical review. B, Condensed matter.
[19] C. Catlow. Static lattice simulation of structure and transport in superionic conductors , 1983 .
[20] R. Rüffer,et al. Diffusion in solids studied by nuclear resonant X-ray and neutron scattering. , 2002, Journal of synchrotron radiation.
[21] J. Harding. Computer simulation of defects in ionic solids , 1990 .
[22] G. Petot-ervas,et al. Microstructure and transport properties of Y-doped zirconia and Gd-doped ceria , 2003 .
[23] B. Lundqvist,et al. Quantum origin of the oxygen storage capability of ceria. , 2002, Physical review letters.
[24] R. Grimes,et al. Defect cluster formation in M2O3-doped CeO2 , 1999 .
[25] K. Kawamura,et al. Molecular dynamics calculations on ceria-based solid electrolytes with different radius dopants , 2000 .
[26] R. Hempelmann. Quasielastic Neutron Scattering and Solid State Diffusion , 2000 .
[27] K. Kishio,et al. Study on vacancy motion in Y2O3-doped CeO2 by 17O NMR technique , 1985 .
[28] B. Steele,et al. Material science and engineering: The enabling technology for the commercialisation of fuel cell systems , 2001 .
[29] G. Kresse,et al. From ultrasoft pseudopotentials to the projector augmented-wave method , 1999 .
[30] Blöchl,et al. Projector augmented-wave method. , 1994, Physical review. B, Condensed matter.
[31] David J. Singh,et al. An alternative way of linearizing the augmented-plane-wave method , 2000 .
[32] K. Kishio,et al. 17 O NMR study of Y2O3-doped CeO2 , 1984 .
[33] Burke,et al. Generalized Gradient Approximation Made Simple. , 1996, Physical review letters.
[34] Y. Aray,et al. An implementation of the atoms in molecules theory to the FPLAPW method , 2002 .
[35] Á. M. Pendás,et al. Ions in crystals: The topology of the electron density in ionic materials. I. Fundamentals , 1997 .
[36] J. Kilner,et al. Oxygen migration in La2NiO4 + δ , 2000 .
[37] Georg Kresse,et al. Migration of O vacancies in α-quartz: The effect of excitons and electron holes , 2001 .
[38] Gerbrand Ceder,et al. First-principles theory of ionic diffusion with nondilute carriers , 2001 .
[39] Takanori Inoue,et al. Electrical properties of ceria-based oxides and their application to solid oxide fuel cells , 1992 .
[40] C. Catlow,et al. Dopant ion radius and ionic conductivity in cerium dioxide , 1983 .
[41] G. Kresse,et al. Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set , 1996 .
[42] R. Bader,et al. A Bond Path: A Universal Indicator of Bonded Interactions , 1998 .
[43] Börje Johansson,et al. Electronic, bonding, and optical properties of CeO 2 and Ce 2 O 3 from first principles , 2001 .
[44] I. Riess,et al. Nonstoichiometric phases in cerium oxide , 1988 .