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2000[X]
41Author    J. Roth, M. Uhrmacher, R. De, La Presa, L. Ziegeler, K. P. LiebRequires cookie*
 Title    Structural Phase Transitions in BaTi0 3 Studied via Perturbed Angular Correlations  
 Abstract    Phase transitions in the ferroelectric perovskite BaTi0 3 were studied for 111 In-implanted poly-crystalline samples by measuring the electric field gradients by means of Perturbed Angular Correla-tion spectroscopy. The phase transitions between the orthorhombic rhombohedral tetragonal cubic lattices were investigated in 2 -10 K steps, for increasing and decreasing temperatures, in order to determine their hysteresis. The transition parameters are compared with results from measurements of the spontaneous polarization, electric susceptibility and neutron scattering. 
  Reference    Z. Naturforsch. 55a, 242—246 (2000); received August 24 1999 
  Published    2000 
  Keywords    Perturbed Angular Correlations, BaTi0 3, Phase Transitions, Hysteresis, 1 " In 
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 TEI-XML for    default:Reihe_A/55/ZNA-2000-55a-0242.pdf 
 Identifier    ZNA-2000-55a-0242 
 Volume    55 
42Author    P. F. Meier, T. A. Claxton, P. Hüsser, S. Plibersek, E. P. StollRequires cookie*
 Title    Cluster Calculations of Hyperfine Interactions in Superconducting Copper Compounds  
 Abstract    This paper discusses first-principles cluster investigations on the electronic structure of YBa2Cu3Ü7 and La2CuC>4 performed at the University of Zürich. In particular, electric field gradients have been calculated at the copper sites and their dependence on applying uniaxial strain is studied. Magnetic hyperfine interactions have been evaluated from spin-polarized calculations, and the transfer of spin density from neighboring copper ions is explained. An interpretation is given of the nuclear quadrupole resonance spectra in doped La2CuC>4. 
  Reference    Z. Naturforsch. 55a, 247—255 (2000); received August 26 1999 
  Published    2000 
  Keywords    Cluster Calculations, Electric Field Gradients, High-Temperature Superconductors, Hyperfine Fields, Nuclear Quadrupole Resonance 
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 TEI-XML for    default:Reihe_A/55/ZNA-2000-55a-0247.pdf 
 Identifier    ZNA-2000-55a-0247 
 Volume    55 
43Author    M. Dietrich, A. Burchard, D. Degering, M. Deicher, J. Kortus, R. Magerle, A. Möller, V. Samokhvalov, S. Unterricker, R. ViandenRequires cookie*
 Title    Quadrupole Interaction in Ternary Chalcopyrite Semiconductors: Experiments and Theory  
 Abstract    Electric field gradients have been measured at substitutional lattice sites in ternary semiconduc-tors using Perturbed 7-7 Angular Correlation spectroscopy (PAC). The experimental results for A I B III C 2 chalcopyrite structure compounds and • A 1I B2 C4 1 defect chalcopyrites are compared with ab-initio calculations. The latter were carried out with the WIEN code that uses the Full Poten-tial Linearized Augmented Plane Wave method within a density functional theory. The agreement between experiment and theory is in most cases very good. Furthermore, the anion displacements in AgGaX 2 -compounds (X: S, Se, Te) have been determined theoretically by determining the minimum of the total energy of the electrons in an elementary cell. 
  Reference    Z. Naturforsch. 55a, 256—260 (2000); received September 11 1999 
  Published    2000 
  Keywords    Quadrupole Interaction, Chalcopyrite Semiconductors, First Principles Calculations, Perturbed Angular Correlations, Structure Parameters 
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 TEI-XML for    default:Reihe_A/55/ZNA-2000-55a-0256.pdf 
 Identifier    ZNA-2000-55a-0256 
 Volume    55 
44Author    R. E. Alonso, A. López-GarcíaRequires cookie*
 Title    Charge Distribution Model in Cubic Perovskite-type Compounds  
 Abstract    A non-zero electric field gradient tensor, detected by probes that occupy sites with cubic point group symmetry, was observed in many AB0 3 perovskite-type compounds. This breakdown of local cubic symmetry is commonly associated with the presence of oxygen vacancies around the probe. This effect in BaT^Hfi-^O-, with x = 0.7, 0.5, 0.3, 0.1, 0.05 and 0.01 is studied in this work. The cell parameters were obtained at laboratory temperature using XRD spectroscopy. The hyperfine parameters were measured at a 1X1 Ta probe in the B site using Perturbed Angular Correla-tions (PAC) spectroscopy as a function of both temperature and composition. As a common trend, a static asymmetric and distributed quadrupolar interaction, strongly dependent on composition has been observed. The results, together with those corresponding to 1 > x > 0.75, are analyzed using the point-charge model in terms of polarized oxygen vacancies, different covalence of the Ti-0 and Hf-0 bonds with computational simulation for the lattice positions of cations and oxygen vacancies. 
  Reference    Z. Naturforsch. 55a, 261—266 (2000); received August 25 1999 
  Published    2000 
  Keywords    Perovskites, Ferroelectrics Materials, Defects, Polarized Oxygen Vacancies, Electric Field Gardient 
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 TEI-XML for    default:Reihe_A/55/ZNA-2000-55a-0261.pdf 
 Identifier    ZNA-2000-55a-0261 
 Volume    55 
45Author    LeonardoA. Errico, Gabriel Fabricius, Mario RenteríaRequires cookie*
 Title    FP-LAPW Study of the EFG at Impurity Sites in Oxides: Cd in Rutile TiO 2  
 Abstract    We report here first-principles determination of the electric-field gradient (EFG) tensor at the Cd im-purity located at cation sites in rutile Ti0 2 . As far as we know, these represent the first ab initio calcu-lations at impurity sites with the FP-LAPW method in oxide systems. We used super-cells to simulate the diluted impurity in the crystal. The free-relaxation process performed in our study shows that the changes in distances of the oxygen nearest-neighbours to the impurity are not isotropic as was suppo-sed in a previous study within the muffin-tin approximation. Our prediction for the EFG component of major absolute value agrees well with the experiment and is opposite in sign and direction if isotropic relaxations are assumed. Our value of the asymmetry parameter r\ also compares very well with the ex-perimental value. 
  Reference    Z. Naturforsch. 55a, 267—270 (2000); received August 26 1999 
  Published    2000 
  Keywords    Electric-Field Gradient, FP-LAPW, Impurity-Induced Lattice Relaxation, Electronic Struc-ture, Ti0 2 
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 TEI-XML for    default:Reihe_A/55/ZNA-2000-55a-0267.pdf 
 Identifier    ZNA-2000-55a-0267 
 Volume    55 
46Author    O. Kh, J. N. Poleshchuk, B. Latosińska, NogajRequires cookie*
 Title    Analysis of the Quadrupole Coupling Constants and Mössbauer Iso- meric Shifts in Halogen Compounds Within the Gaussian98 Code  
 Abstract    A comparison of the experimental and calculated nuclear quadrupole coupling constants of diatomic halogen, interhalogen, trihalide ions and complexes of pyridine is a good test of reliability of semiempirical and non-empirical theories as well as their usefulness in the interpretation of quadrupole coupling data from the qualitative and quantitative point of view. Therefore, a practical way of gaining insight into the bonding properties and electronic structure of such systems consists of combining semiempirical MO calculations with experimental data to derive reliable information. In the present work we report the results of ab initio studies of several iodine containing molecules and ions using the calculated NQCC as a test of the quality of the wavefunctions. To demonstrate the quality of our calculations, we compare the calculated halogen-halogen bond length and QCC with the corresponding experimental values for the compounds studied. With a few exceptions, the overall agreement with experiment is most satisfactory. The results on dipole moments and energy levels are also in a good agreement with the experimental data, however these quantities were measured only in the few cases. 
  Reference    Z. Naturforsch. 55a, 271—275 (2000); received September 11 1999 
  Published    2000 
  Keywords    DFT, QCC, Isomeric Mössbauer Shifts, Halogen Compounds 
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 TEI-XML for    default:Reihe_A/55/ZNA-2000-55a-0271.pdf 
 Identifier    ZNA-2000-55a-0271 
 Volume    55 
47Author    O. Kh, Poleshchuk, J. N. LatosińskaRequires cookie*
 Title    Quadrupole Coupling Constants and Mössbauer Isomeric Shifts in Antimony Compounds within Gaussian 98  
 Abstract    The electron density and quadrupole coupling constants of molecules containing Sb are analysed. The NQCC for antimony, calculated using the extended basis 6-311G** are much lower than the experimental data, while the use of the small 3-21G* basis led to NQCC closer to the experimental ones. 
  Reference    Z. Naturforsch. 55a, 276—280 (2000); received August 23 1999 
  Published    2000 
  Keywords    DFT, QCC, Isomeric Mössbauer Shifts, Antimony Compounds 
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 TEI-XML for    default:Reihe_A/55/ZNA-2000-55a-0276.pdf 
 Identifier    ZNA-2000-55a-0276 
 Volume    55 
48Author    V.S S Sastry, K. Venu, S. Uma Maheswari, R. K. SubramanianRequires cookie*
 Title    NQR Study of Dynamics in Incommensurate Phases Presented at the XVth International Symposium on Nuclear Quadrupole Interactions  
 Abstract    Dynamic processes in solids exhibiting structurally incommensurate phases are briefly reviewed, and the application of NMR and NQR is discussed. The unique utility of these methods, -arising due to, on one hand, the microscopic resonant nature of the probe used and, on the other, the presence of periodic, though incommensurable, structure -, is brought out by presenting recent results in a prototype system (Rb 2 ZnCl 4) in the presence of randomly quenched disorder. In particular, the interesting new metho-dology of measuring, by analysing NQR spin echo modulation, ultra-slow diffusion like collective moti-ons of ensembles of atoms in the presence of pinning effects due to disorder is illustrated with new results. 
  Reference    Z. Naturforsch. 55a, 281—290 (2000); received September 11 1999 
  Published    2000 
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 TEI-XML for    default:Reihe_A/55/ZNA-2000-55a-0281.pdf 
 Identifier    ZNA-2000-55a-0281 
 Volume    55 
49Author    T. J. BastowRequires cookie*
 Title    47,49jj NMR in Metals, Inorganics, and Gels  
 Abstract    Some recent progress in solid state 47,49 Ti NMR is described and reviewed. The metallic-state work described covers metals such as hep titanium, TiB 2 , a number of intermetallics such as TiAl 2 and TiAl 3 . The inorganic work covers the various titanium oxide based materials including the Ti0 2 polymorphs, anatase, rutile and brookite. The gel work covers the evolution of crystalline titania from gels formed by hydrolysis of titanium isopropoxide. Some complementary data from 17 0 and 13 C NMR and powder X-ray diffraction is also included. 
  Reference    Z. Naturforsch. 55a, 291—297 (2000); received September 11 1999 
  Published    2000 
  Keywords    Titanium, NMR, Metals, Oxides, Gels 
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 TEI-XML for    default:Reihe_A/55/ZNA-2000-55a-0291.pdf 
 Identifier    ZNA-2000-55a-0291 
 Volume    55 
50Author    R. Blinc, A. Gregorovič, B. ZalarRequires cookie*
 Title    Deuteron NMR Lineshapes in the Antiferroelectric Liquid Crystalline Phase of MHPOBC  
  Reference    Z. Naturforsch. 55a, 298—300 (2000); received October 13 1999 
  Published    2000 
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 TEI-XML for    default:Reihe_A/55/ZNA-2000-55a-0298.pdf 
 Identifier    ZNA-2000-55a-0298 
 Volume    55 
51Author    N. Ulbrich, W. Tröger, T. Butz, P. Blaha, Nukleare FestkörperphysikRequires cookie*
 Title    Investigation of the Negative Thermal Expansion of ZrW 2 O g  
 Abstract    The negative thermal expansion in ZrW 2 0 8 was investigated on a microscopic scale by temperature dependent measurements of the electric field gradients at the nuclear probe 187 W (ß~) 187 Re using time differential perturbed angular correlation spectroscopy. Two distinct nuclear quadrupole interactions I VJ? cl l= 18.92(4) • 10 21 V/m 2 , q Rcl = 0.0 and I V5 e2 l = 4.55(2) • 10 21 V/m 2 , r? Re2 = 0.053(3) were observed at 295 K, which are assigned to the two crystallographically distinct W0 4 tetrahedra of the room temperature structure. Ab initio calculations of electron densities and electric field gradients with 1:7 Re-impurities using the full potential linearized augmented plane wave package WIEN97 yield the electric field gradients VJ? C| = 12.63 • 10 21 V/m 2 ,7y Rcl = 0.0 and vJ? e2 =4.90 • 10 21 V/m 2 , rj Re2 =0.0. The observed temperature dependence of the nuclear quadrupole interactions agrees well with the structu-ral phase transition at 428 K observed by neutron and x-ray diffraction. Our experiments corroborate the suggested mechanism of coupled librations of rigid Zr0 6 octahedra and W0 4 tetrahedra, which is an alternative description of transverse vibrations of oxygen atoms in Zr-O-W bonds, for the negative thermal expansion in ZrW 2 0 8 . 
  Reference    Z. Naturforsch. 55a, 301—310 (2000); received October 28 1999 
  Published    2000 
  Keywords    ZrW 2 0 8, Negative Thermal Expansion, Phase Transition, Time Differential Perturbed Angular Correlation (TDPAC), Hyperfine Spectroscopy 
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 TEI-XML for    default:Reihe_A/55/ZNA-2000-55a-0301.pdf 
 Identifier    ZNA-2000-55a-0301 
 Volume    55 
52Author    Ken-Ichi Kumagai, Sigenori Tsuji, Katsuhiko MakiRequires cookie*
 Title    NMR/NQR Study on Magnetism of Spin Ladder S^Ca^Cu^O^  
 Abstract    Long-range antiferromagnetic (AF) order in the doped spin ladder compound of Sr 2 5 Ca n 5 Cu 24 0 41 is investigated by heat capacity, magnetization and Cu-NMR/NQR measurements. We suggest that this AF order is primarily responsible for the chain Cu moments. 
  Reference    Z. Naturforsch. 55a, 311—314 (2000); received October 27 1999 
  Published    2000 
  Keywords    NMR, NQR, Spin Ladder Compound, Antiferromagnetic Order, Charge Order 
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 TEI-XML for    default:Reihe_A/55/ZNA-2000-55a-0311.pdf 
 Identifier    ZNA-2000-55a-0311 
 Volume    55 
53Author    Nobuo Nakamura, Hirotsugo Masui, Takahiro UedaRequires cookie*
 Title    Effect of Intermolecular Hydrogen Bonding on the Nuclear Quadrupole Interaction in Imidazole and its Derivatives as Studied by ab initio Molecular Orbital Calculations  
 Abstract    Ab initio Hartree-Fock molecular orbital calculations were applied to the crystalline imidazole and its derivatives in order to examine systematically the effect of possible N-H---N type hydrogen bond-ing on the nuclear quadrupole interaction parameters in these materials. The nitrogen quadrupole coupling constant (QCC) and the asymmetry parameter (r?) of the electric field gradient (EFG) were found to depend strongly on the size of the molecular clusters, from single molecule, to dimer, trimer and to the infinite molecular chain, i.e., crystalline state, implying that the intermolecular N-H -N hydrogen bond affects significantly the electronic structure of imidazole molecule. A certain correla-tion between the QCC of l4 N and the N-H bond distance R was also found and interpreted on the basis of the molecular orbital theory. However, we found that the value of the calculated EFG at the hy-drogen position of the N-H group, or the corresponding QCC value of 2 H, increases drastically as /C* when R is shorter than about 0.1 nm, due probably to the inapplicability of the Gaussian basis sets to the very short chemical bond as revealed in the actual imidazole derivatives. We suggested that the ob-served N-H distances in imidazole derivatives should be re-examined. 
  Reference    Z. Naturforsch. 55a, 315—322 (2000); received August 26 1999 
  Published    2000 
  Keywords    Hydrogen Bond, Nuclear Quadrupole Interaction, Molecular Orbital, Imidazole 
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 TEI-XML for    default:Reihe_A/55/ZNA-2000-55a-0315.pdf 
 Identifier    ZNA-2000-55a-0315 
 Volume    55 
54Author    Detlef BrinkmannRequires cookie*
 Title    Quadrupolar Relaxation -what would we do without it in High-r c Superconductor Studies?  
 Abstract    This paper emphasizes the fact that valuable information on the dynamics of high-T c super-conductors is concealed in that part of the spin-lattice relaxation which arises from quadrupolar interactions. We briefly discuss the problem how to disentangle magnetic and quadrupolar time dependent interactions if both are present, thus leading to multiexponential magnetization recovery laws. We then discuss two examples from our studies of the high-T C superconductor YBaaC^Os where the identification of a quadrupolar contribution to the spin-lattice relaxation has been es-sential to draw the relevant conclusions. One example is concerned with the charge fluctuations associated with an electronic crossover showing up in the oxygen relaxation. The second example is dealing with the separation of charge and spin excitations and the validity of the single-spin fluid model. 
  Reference    Z. Naturforsch. 55a, 323—326 (2000); received August 25 1999 
  Published    2000 
  Keywords    NQR, NMR, Quadrupolar Relaxation, High-Temperature Superconductors 
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 TEI-XML for    default:Reihe_A/55/ZNA-2000-55a-0323.pdf 
 Identifier    ZNA-2000-55a-0323 
 Volume    55 
55Author    J. M. Ramallo-López, F. G. Requejo, A. G. Bibiloni, M. Rentería, L. Gutierrez, E. E. MiróRequires cookie*
 Title    Combined TDPAC and EXAFS Study of InPt/FER Catalysts  
 Abstract    Time Differential Perturbed Angular Correlation (TDPAC) experiments using 111 In as probe were performed in order to determine the nature of In-sites in In-ferrierite (In/FER), before and after the incorporation of Pt through the hyperfine interaction between the nuclear quadrupole moment of the probe's nucleus and the extranuclear electric field gradient (EFG). Extended X-ray Absorption Fine Structure (EXAFS) measurements were performed to measure the absorbance above the Pt's L m absorption edge in the transmission mode in order to determine the local environment of Pt atoms in Pt/FER and InPt/FER catalysts. TDPAC spectra of 111 In in In/FER and InPt/FER taken at 500°C in air indicated that there are no changes in the indium surroundings after the incorporation of Pt. Three sites were found for indium in both samples. Two of them correspond to the two sites of indium in ln 2 0 3 and the third one is attributed to In in exchange sites of the zeolites. Their population, quadrupole frequencies and asymmetry parameters didn't change with the incorporation of Pt. EXAFS experiments showed similar near neighborhood Pt-0 distances and Pt coordination number in Pt/FER and InPt/FER samples. There is no evidence of the presence of any In-Pt bimetallic entity in InPt/FER catalyst. 
  Reference    Z. Naturforsch. 55a, 327—330 (2000); received August 26 1999 
  Published    2000 
  Keywords    Hyperfine Interactions, TDPAC, EXAFS, Catalysis, Ferrierite 
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 TEI-XML for    default:Reihe_A/55/ZNA-2000-55a-0327.pdf 
 Identifier    ZNA-2000-55a-0327 
 Volume    55 
56Author    L. Guibé, A. Péneau, M. Gourdji, A. PanichRequires cookie*
 Title    Thiourea and Thiourea Inclusion Compounds. A 14 N NQR Investigation  
 Abstract    A reinvestigation of the nitrogen-14 NQR in thiourea has permitted to record, apparently for the first time, the resonances above 169 K. The first order and second order of the transitions at 169 K and 202 K, respectively, appear clearly from the temperature dependence of the resonance frequencies; the mod-ulated structure, incommensurate or commensurate, is also seen on the 14 N NQR spectrum. This study is the first step of a new investigation of thiourea and its inclusion compounds. 
  Reference    Z. Naturforsch. 55a, 331—334 (2000); received October 13 1999 
  Published    2000 
  Keywords    Thiourea, Nitrogen-14 NQR, Phase Transitions, Commensurate, Incommensurate Modu-lations, Inclusion Compounds 
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 TEI-XML for    default:Reihe_A/55/ZNA-2000-55a-0331.pdf 
 Identifier    ZNA-2000-55a-0331 
 Volume    55 
57Author    G. N. Chekhova, S. D. Goren, JuH. Krieger, D. Linsky, V. Lusternik, A. M. Panich, A. R. Semenov, A. VoronelRequires cookie*
 Title    Specific Heat and Nuclear Quadrupole Resonance Study of Thiourea-Hexachloroethane Inclusion Compound  
 Abstract    Specific heat and 35 C1 nuclear quadrupole resonance (NQR) measurements of the channel thio-urea-hexachloroethane inclusion compound are presented. Experimental NQR data confirm the results of atom-atom potential calculations that the guest sublattice comprises two types of nearly commensurate finite molecular chains, having different structure and separated by domain walls. Specific heat measurements show phase transition near 96 K. 
  Reference    Z. Naturforsch. 55a, 335—338 (2000); received August 23 1999 
  Published    2000 
  Keywords    NQR, Specific Heat, Inclusion Compound, Thiourea, Hexachloroethane 
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 TEI-XML for    default:Reihe_A/55/ZNA-2000-55a-0335.pdf 
 Identifier    ZNA-2000-55a-0335 
 Volume    55 
58Author    Ichi Suzuki, Shin'. Ichi, Ishimaru, Ryuichi IkedaRequires cookie*
 Title    Koh  
 Abstract    133 Cs NMR spin-lattice relaxation times(Ti) in crystalline Cs 2 CdI 4 were measured at 225 -373 K. The critical exponent (of T\ observed near the normal-incommensurate transition in the normal phase was determined to be 0.62 ± 0.03, in good agreement with the predicted value for three-dimensional XK-model. The frequency dependent T\ in the incommensurate phase could be explained by the fluctuation of amplitudon and small gap phason. 
  Reference    Z. Naturforsch. 55a, 339—342 (2000); received August 27 1999 
  Published    2000 
  Keywords    l33 Cs NMR, T\ \ Incommensurate, Phase Transition, Critical Exponent 
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 TEI-XML for    default:Reihe_A/55/ZNA-2000-55a-0339.pdf 
 Identifier    ZNA-2000-55a-0339 
 Volume    55 
59Author    35, J. N. Latosińska, J. KasprzakRequires cookie*
 Title    Solid State Effects in 4,6-Dichloropyrimidine Studied by Cl-NQR Spectroscopy and ab initio Calculations  
 Abstract    Quantum chemistry methods -ab initio -have been used for the assignment of the 35 C1-NQR resonance frequencies to particular chlorine atoms substituted in positions 4 and 6 of pyrimidine. The so-called solid state effect, that is the influence of intermolecular interactions, in particular hydrogen bond formation, on the NQR parameters has also been studied. 
  Reference    Z. Naturforsch. 55a, 343—347 (2000); received August 28 1999 
  Published    2000 
  Keywords    35 C1-NQR, 4,6-Dichloropyrimidine, Electronic Structure, B3LYP/6-31G* 
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 TEI-XML for    default:Reihe_A/55/ZNA-2000-55a-0343.pdf 
 Identifier    ZNA-2000-55a-0343 
 Volume    55 
60Author    Hirotsugu Masui, Takahiro Ueda, Keisuke Miyakubo, Taro Eguchi, Nobuo NakamuraRequires cookie*
 Title    Na NMR Study of NASICON-type Compounds, Na 1+x Sc x Ti 2 x (P0 4 ) 3  
 Abstract    The structure of NASICON-type compounds, Nai +x Sc x Ti 2 _z(P0 4)3 (0 < x < 2), and the dynamics of Na + have been investigated by 23 Na NMR spectroscopy. It was found that the 23 Na ID and 2D MQMAS spectra depend on the Na concentration, suggesting strongly that the Na + ions are distributed between two crystallographically nonequivalent sites, one is a special position with axial symmetry, and the other a position of low symmetry. The chemical exchange between these different sites in the crystal takes place at room temperature, which may cause the high Na ion conduction of this material. 
  Reference    Z. Naturforsch. 55a, 348—352 (2000); received August 30 1999 
  Published    2000 
  Keywords    NASICON, Superionic Conductor, 2D MQMAS NMR, Chemical Exchange 
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 TEI-XML for    default:Reihe_A/55/ZNA-2000-55a-0348.pdf 
 Identifier    ZNA-2000-55a-0348 
 Volume    55 
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