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Author |
Michel, K.H.; Verberck, B. |
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Title |
Phonon dispersions and piezoelectricity in bulk and multilayers of hexagonal boron nitride |
Type |
A1 Journal article |
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Year |
2011 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
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Volume |
83 |
Issue |
11 |
Pages |
115328-115328,14 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
A unified theory of phonon dispersions and piezoelectricity in bulk and multilayers of hexagonal boron nitride (h-BN) is derived. The dynamical matrix is calculated on the basis of an empirical force constant model of intralayer valence and interlayer van der Waals interactions. Coulomb interactions are calculated by Ewalds method, adapted for the three-dimensional (3D) and the multilayer case. The deformation of the ionic charge distribution with long-wave lattice displacements is taken into account. Special attention is devoted to the nonanalytic long-range Coulomb contribution to the dynamical matrix which is different for the 3D crystal and the multilayer case. Consequently there is a splitting of the transverse optical (TO) and longitudinal optical (LO) phonon branches of E1u symmetry and a discontinuity of the A2u branch at the Γ point in 3D h-BN. No such splitting and discontinuity at Γ are present in multilayer crystals with a finite number N of layers. There a diverging bundle of N overbending optical phonon branches emerges from Γ. Borns long-wave theory is applied and extended for the study of piezoelectricity in layered crystals. While 3D h-BN and h-BN multilayers with an even number of layers (symmetry D6h) are not piezoelectric, multilayers with an uneven number of Nu layers (symmetry D3h) are piezoelectric; the piezoelectric coefficient e1,11 is inversely proportional to Nu. |
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Wos |
000288783700005 |
Publication Date |
2011-03-24 |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1098-0121;1550-235X; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.836 |
Times cited |
82 |
Open Access |
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Notes |
; Discussions with G. Heger, B. Partoens, and F. M. Peeters are gratefully acknowledged. This work has been supported by the Flemish Science Foundation (FWO-V1) and the Bijzonder Onderzoeksfonds, Universiteit Antwerpen (BOF-UA). ; |
Approved |
Most recent IF: 3.836; 2011 IF: 3.691 |
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Call Number |
UA @ lucian @ c:irua:89602 |
Serial |
2603 |
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Permanent link to this record |
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Author |
Beheshtian, J.; Sadeghi, A.; Neek-Amal, M.; Michel, K.H.; Peeters, F.M. |
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Title |
Induced polarization and electronic properties of carbon-doped boron nitride nanoribbons |
Type |
A1 Journal article |
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Year |
2012 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
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Volume |
86 |
Issue |
19 |
Pages |
195433-195438 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
The electronic properties of boron nitride nanoribbons (BNNRs) doped with a line of carbon atoms are investigated using density functional calculations. By replacing a line of alternating B and N atoms with carbons, three different configurations are possible depending on the type of the atoms which bond to the carbons. We found very different electronic properties for these configurations: (i) the NCB arrangement is strongly polarized with a large dipole moment having an unexpected direction, (ii) the BCB and NCN arrangements are nonpolar with zero dipole moment, (iii) the doping by a carbon line reduces the band gap regardless of the local arrangement of the borons and the nitrogens around the carbon line, and (iv) the polarization and energy gap of the carbon-doped BNNRs can be tuned by an electric field applied parallel to the carbon line. Similar effects were found when either an armchair or zigzag line of carbon was introduced. |
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Wos |
000311694200006 |
Publication Date |
2012-11-29 |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1098-0121;1550-235X; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.836 |
Times cited |
41 |
Open Access |
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Notes |
; We would like to thank J. M. Pereira and S. Goedecker for helpful discussions. This work was supported by the Flemish Science Foundation (FWO-Vl), the ESF-EuroGRAPHENE project CONGRAN. M. N.-A is supported by EU-Marie Curie IIF postdoc Fellowship/299522. ; |
Approved |
Most recent IF: 3.836; 2012 IF: 3.767 |
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Call Number |
UA @ lucian @ c:irua:105136 |
Serial |
1603 |
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Permanent link to this record |
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Author |
Michel, K.H.; Verberck, B. |
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Title |
Theory of rigid-plane phonon modes in layered crystals |
Type |
A1 Journal article |
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Year |
2012 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
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Volume |
85 |
Issue |
9 |
Pages |
094303-094303,11 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
The lattice dynamics of low-frequency rigid-plane modes in metallic (graphene multilayers, GML) and in insulating (hexagonal boron-nitride multilayers, BNML) layered crystals is investigated. The frequencies of shearing and compression (stretching) modes depend on the layer number N and are presented in the form of fan diagrams. The results for GML and BNML are very similar. In both cases, only the interactions (van der Waals and Coulomb) between nearest-neighbor planes are effective, while the interactions between more distant planes are screened. A comparison with recent Raman scattering results on low-frequency shear modes in GML [Tan et al., Nat. Mater., in press, doi: 10.1038/nmat3245, (2012)] is made. Relations with the low-lying rigid-plane phonon dispersions in the bulk materials are established. Master curves, which connect the fan diagram frequencies for any given N, are derived. Static and dynamic thermal correlation functions for rigid-layer shear and compression modes are calculated. The results might be of use for the interpretation of friction force experiments on multilayer crystals. |
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Wos |
000301646000006 |
Publication Date |
2012-03-19 |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1098-0121;1550-235X; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.836 |
Times cited |
38 |
Open Access |
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Notes |
; The authors are indebted to J. Maultzsch for bringing Ref. 20 to their attention. They thank D. Lamoen, F.M. Peeters, B. Trauzettel, and C. Van Haesendonck for useful discussions. This work has been financially supported by the Research Foundation Flanders (FWO). ; |
Approved |
Most recent IF: 3.836; 2012 IF: 3.767 |
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Call Number |
UA @ lucian @ c:irua:97787 |
Serial |
3619 |
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Permanent link to this record |
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Author |
Michel, K.H.; Costamagna; Peeters, F.M. |
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Title |
Theory of anharmonic phonons in two-dimensional crystals |
Type |
A1 Journal article |
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Year |
2015 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
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Volume |
91 |
Issue |
91 |
Pages |
134302 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Anharmonic effects in an atomic monolayer thin crystal with honeycomb lattice structure are investigated by analytical and numerical lattice dynamical methods. Starting from a semiempirical model for anharmonic couplings of third and fourth orders, we study the in-plane and out-of-plane (flexural) mode components of the generalized wave vector dependent Gruneisen parameters, the thermal tension and the thermal expansion coefficients as a function of temperature and crystal size. From the resonances of the displacement-displacement correlation functions, we obtain the renormalization and decay rate of in-plane and flexural phonons as a function of temperature, wave vector, and crystal size in the classical and in the quantum regime. Quantitative results are presented for graphene. There, we find that the transition temperature T-alpha from negative to positive thermal expansion is lowered with smaller system size. Renormalization of the flexural mode has the opposite effect and leads to values of T-alpha approximate to 300 K for systems of macroscopic size. Extensive numerical analysis throughout the Brillouin zone explores various decay and scattering channels. The relative importance of normal and umklapp processes is investigated. The work is complementary to crystalline membrane theory and computational studies of anharmonic effects in two-dimensional crystals. |
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Place of Publication |
Lancaster, Pa |
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Wos |
000353031000001 |
Publication Date |
2015-04-17 |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1098-0121; 1550-235x |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.836 |
Times cited |
38 |
Open Access |
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Notes |
; We thank B. Verberck, D. Lamoen, and A. Dobry for useful comments. We acknowledge funding from the FWO (Belgium)-MINCyT (Argentina) collaborative research project. This work is supported by the EuroGRAPHENE project CONGRAN. ; |
Approved |
Most recent IF: 3.836; 2015 IF: 3.736 |
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Call Number |
UA @ lucian @ c:irua:132512 |
Serial |
4263 |
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Permanent link to this record |
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Author |
Neek-Amal, M.; Beheshtian, J.; Sadeghi, A.; Michel, K.H.; Peeters, F.M. |
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Title |
Boron nitride mono layer : a strain-tunable nanosensor |
Type |
A1 Journal article |
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Year |
2013 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
J Phys Chem C |
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Volume |
117 |
Issue |
25 |
Pages |
13261-13267 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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Abstract |
The influence of triaxial in-plane strain on the electronic properties of a hexagonal boron-nitride sheet is investigated using density functional theory. Different from graphene, the triaxial strain localizes the molecular orbitals of the boron-nitride flake in its center depending on the direction of the applied strain. The proposed technique for localizing the molecular orbitals that are close to the Fermi level in the center of boron nitride flakes can be used to actualize engineered nanosensors, for instance, to selectively detect gas molecules. We show that the central part of the strained flake adsorbs polar molecules more strongly as compared with an unstrained sheet. |
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Place of Publication |
Washington, D.C. |
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Wos |
000321236400041 |
Publication Date |
2013-06-03 |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1932-7447;1932-7455; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.536 |
Times cited |
38 |
Open Access |
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Notes |
; This work was supported by the EU-Marie Curie IIF postdoc Fellowship/299855 (for M.N.-A.), the ESF EuroGRAPHENE project CONGRAN, the Flemish Science Foundation (FWO-VI), and the Methusalem Funding of the Flemish government. AS. would like to thank the Universiteit Antwerpen for its hospitality. ; |
Approved |
Most recent IF: 4.536; 2013 IF: 4.835 |
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Call Number |
UA @ lucian @ c:irua:109829 |
Serial |
249 |
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Permanent link to this record |
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Author |
Van Slycken, S.; Witters, N.; Meers, E.; Peene, A.; Michels, E.; Adriaensen, K.; Ruttens, A.; Vangronsveld, J.; Du Laing, G.; Wierinck, I.; Van Dael, M.; Van Passel, S.; Tack, F.M.G. |
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Title |
Safe use of metal-contaminated agricultural land by cultivation of energy maize (Zea mays) |
Type |
A1 Journal article |
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Year |
2013 |
Publication |
Environmental Pollution |
Abbreviated Journal |
Environ Pollut |
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Volume |
178 |
Issue |
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Pages |
375-380 |
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Keywords |
A1 Journal article; Economics |
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Abstract |
Production of food crops on trace element-contaminated agricultural lands in the Campine region (Belgium) can be problematic as legal threshold values for safe use of these crops can be exceeded. Conventional sanitation of vast areas is too expensive and alternatives need to be investigated. Zea mays on a trace element-contaminated soil in the region showed an average yield of 53 ± 10 Mg fresh or 20 ± 3 Mg dry biomass ha−1. Whole plant Cd concentrations complied with legal threshold values for animal feed. Moreover, threshold values for use in anaerobic digestion were met. Biogas production potential did not differ between maize grown on contaminated and non-contaminated soils. Results suggested favorable perspectives for farmers to generate non-food crops profitably, although effective soil cleaning would be very slow. This demonstrates that a valuable and sustainable alternative use can be generated for moderately contaminated soils on which conventional agriculture is impaired. |
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Wos |
000320487700050 |
Publication Date |
2013-04-22 |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0269-7491 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
5.099 |
Times cited |
30 |
Open Access |
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Notes |
; This research was funded by the Institute for the promotion of Innovation by Science and Technology in Flanders (IWT-Flanders, Grant IWT/CLO/50702). We want to thank OVAM, as the planting and management of this site is part of a demonstration project in the context of the INTERREG-project BENEKEMPEN. Also many thanks to laboratory staff of the departments and to Pioneer and KWS for providing the seeds. ; |
Approved |
Most recent IF: 5.099; 2013 IF: 3.902 |
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Call Number |
UA @ admin @ c:irua:129870 |
Serial |
6247 |
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Permanent link to this record |
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Author |
Bussmann-Holder, A.; Michel, K.H. |
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Title |
Bond geometry and phase transition mechanism of H-bonded ferroelectricity |
Type |
A1 Journal article |
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Year |
1998 |
Publication |
Physical review letters |
Abbreviated Journal |
Phys Rev Lett |
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Volume |
80 |
Issue |
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Pages |
2173-2176 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Place of Publication |
New York, N.Y. |
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Wos |
000072385400037 |
Publication Date |
2002-07-27 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0031-9007;1079-7114; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
8.462 |
Times cited |
81 |
Open Access |
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Notes |
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Approved |
Most recent IF: 8.462; 1998 IF: 6.017 |
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Call Number |
UA @ lucian @ c:irua:23987 |
Serial |
246 |
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Permanent link to this record |
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Author |
Michel, K.H.; Nikolaev, A.V. |
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Title |
Theory of distinct crystal structures of polymerized fullerides AC60, A=K, Rb, Cs: the specific role of alkalis |
Type |
A1 Journal article |
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Year |
2000 |
Publication |
Physical review letters |
Abbreviated Journal |
Phys Rev Lett |
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Volume |
85 |
Issue |
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Pages |
3197-3200 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Place of Publication |
New York, N.Y. |
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Wos |
000089807800033 |
Publication Date |
2002-07-27 |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0031-9007;1079-7114; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
8.462 |
Times cited |
16 |
Open Access |
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Notes |
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Approved |
Most recent IF: 8.462; 2000 IF: 6.462 |
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Call Number |
UA @ lucian @ c:irua:34339 |
Serial |
3615 |
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Permanent link to this record |
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Author |
Michel, K.H.; Verberck, B.; Nikolaev, A.V. |
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Title |
Anisotropic packing and one-dimensional fluctuations of C60 molecules in carbon nanotubes |
Type |
A1 Journal article |
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Year |
2005 |
Publication |
Physical review letters |
Abbreviated Journal |
Phys Rev Lett |
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Volume |
95 |
Issue |
18 |
Pages |
185506-185506,4 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
The confinement of a C-60 molecule encapsulated in a cylindrical nanotube depends on the tube radius. In small tubes with radius R-T less than or similar to 7 A, a fivefold axis of the molecule coincides with the tube axis. The interaction between C-60 molecules in the nanotube is then described by a O-2-rotor model on a 1D liquid chain with coupling between orientational and displacive correlations. This coupling leads to chain contraction. The structure factor of the 1D liquid is derived. In tubes with a larger radius the molecular centers of mass are displaced off the tube axis. The distinction of two groups of peapods with on- and off-axis molecules suggests an explanation of the apparent splitting of A(g) modes of C-60 in nanotubes measured by resonant Raman scattering. |
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Place of Publication |
New York, N.Y. |
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Wos |
000232887400041 |
Publication Date |
2005-10-28 |
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ISSN |
0031-9007;1079-7114; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
8.462 |
Times cited |
40 |
Open Access |
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Notes |
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Approved |
Most recent IF: 8.462; 2005 IF: 7.489 |
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Call Number |
UA @ lucian @ c:irua:94717 |
Serial |
127 |
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Permanent link to this record |
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Author |
Pelloquin, D.; Hadermann, J.; Giot, M.; Caignaert, V.; Michel, C.; Hervieu, M.; Raveau, B. |
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Title |
Novel, oxygen-deficient n=3 RP-member Sr3NdFe3O9-\delta and its topotactic derivatives |
Type |
A1 Journal article |
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Year |
2004 |
Publication |
Chemistry of materials |
Abbreviated Journal |
Chem Mater |
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Volume |
16 |
Issue |
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Pages |
1715-1724 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
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Publisher |
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Place of Publication |
Washington, D.C. |
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Wos |
000221345000019 |
Publication Date |
2004-04-27 |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0897-4756;1520-5002; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
9.466 |
Times cited |
24 |
Open Access |
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Notes |
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Approved |
Most recent IF: 9.466; 2004 IF: 4.103 |
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Call Number |
UA @ lucian @ c:irua:47318 |
Serial |
2381 |
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Permanent link to this record |
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Author |
Hadermann, J.; Pérez, O.; Créon, N.; Michel, C.; Hervieu, M. |
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Title |
The (3 + 2)D structure of oxygen deficient LaSrCuO3.52 |
Type |
A1 Journal article |
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Year |
2007 |
Publication |
Journal of materials chemistry |
Abbreviated Journal |
J Mater Chem |
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Volume |
17 |
Issue |
22 |
Pages |
2344-2350 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
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Publisher |
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Place of Publication |
Cambridge |
Editor |
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Language |
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Wos |
000247349400020 |
Publication Date |
2007-04-18 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0959-9428;1364-5501; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
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Times cited |
7 |
Open Access |
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Notes |
Supergmr:Hprn-Ct-2000-0021 |
Approved |
Most recent IF: NA |
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Call Number |
UA @ lucian @ c:irua:64749 c:irua:64749 |
Serial |
13 |
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Permanent link to this record |
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Author |
Nikolaev, A.V.; Michel, K.H. |
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Title |
Ab initio approach to superexchange interactions in alkali doped fullerides AC60 |
Type |
P1 Proceeding |
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Year |
2004 |
Publication |
AIP conference proceedings
T2 – 18th International Winterschool/Euroconference on Electronic Properties, of Novel Materials, MAR 06-JUN 13, 2004, Kirchberg, AUSTRIA |
Abbreviated Journal |
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Volume |
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Issue |
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Pages |
393-396 |
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Keywords |
P1 Proceeding; Condensed Matter Theory (CMT) |
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Abstract |
The superexchange interactions between the fullerenes arise as a result of the electron transfer from the C-60 molecule to the alkali atom and back. We present a scheme, which is a configuration interaction approach based on the valence bond (Heitler-London) method. The effect of superexchange is described together with chemical bonding by constructing and solving a secular equation, rather than by using a perturbation treatment. We have considered 180degrees and 90degrees superexchange for the C-60 Cs-C-60 pathways. The calculations account for unusual electronic properties of polymer orthorhombic and quenched cubic phases of CsC60: two lines in nuclear magnetic resonance experiments, the development of a spin-singlet ground state and a decrease of magnetic susceptibility as T-->0. |
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|
Address |
|
|
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Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
New York |
Editor |
|
|
|
Language |
|
Wos |
000224699400085 |
Publication Date |
2004-11-11 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
723 |
Series Issue |
|
Edition |
|
|
|
ISSN |
0-7354-0204-3 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
|
Times cited |
|
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: NA |
|
|
Call Number |
UA @ lucian @ c:irua:103752 |
Serial |
27 |
|
Permanent link to this record |
|
|
|
|
Author |
Chang, C.C.; Michels, J.G.; Cheng, H.H.; Nicholas, R.J.; Peeters, F.M.; Wu, X.G.; Ossau, W.; Waag, A.; Landwehr, G. |
|
|
Title |
A cyclotron resonance study of the resonant polaron coupling in CdTe/CdMgTe quantum wells |
Type |
P3 Proceeding |
|
Year |
1997 |
Publication |
|
Abbreviated Journal |
|
|
|
Volume |
|
Issue |
|
Pages |
383-386 |
|
|
Keywords |
P3 Proceeding; Condensed Matter Theory (CMT) |
|
|
Abstract |
|
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
World Scientific |
Place of Publication |
Singapore |
Editor |
|
|
|
Language |
|
Wos |
|
Publication Date |
0000-00-00 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
|
ISBN |
|
Additional Links |
UA library record |
|
|
Impact Factor |
|
Times cited |
|
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: NA |
|
|
Call Number |
UA @ lucian @ c:irua:19306 |
Serial |
605 |
|
Permanent link to this record |
|
|
|
|
Author |
Michel, K.H.; Verberck, B.; Nikolaev, A. |
|
|
Title |
Mercator maps of orientations of a C60 molecule in single-walled nanotubes with distinct radii |
Type |
A1 Journal article |
|
Year |
2005 |
Publication |
AIP conference proceedings |
Abbreviated Journal |
|
|
|
Volume |
786 |
Issue |
|
Pages |
69-72 |
|
|
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
|
Abstract |
We study the confinement of a C-60 molecule encapsulated in a cylindrical nanotube as a function of the tube radius. Drawing the Mercator maps of the potential, we find two distinct molecular orientations; for tubes with small radii, R-T less than or similar to 7 angstrom, a fivefold axis of the molecule coincides with the tube long axis, for larger radii, R-T less than or similar to 8 angstrom, a threefold axis of the molecule coincides with the tube long axis. These different orientations are caused by the relative importance of the repulsive and the attractive parts of the van der Waals potentials of the molecule with the tube wall for small and large tubes respectively. Experimental evidence is provided by the apparent splitting of A(g) modes of the C-60 molecule in resonant Raman scattering. |
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Address |
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Corporate Author |
|
Thesis |
|
|
|
Publisher |
Amer inst physics |
Place of Publication |
Melville |
Editor |
|
|
|
Language |
|
Wos |
|
Publication Date |
0000-00-00 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0094-243x |
ISBN |
|
Additional Links |
UA library record; WoS full record; |
|
|
Impact Factor |
|
Times cited |
|
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: NA |
|
|
Call Number |
UA @ lucian @ c:irua:94738 |
Serial |
1993 |
|
Permanent link to this record |
|
|
|
|
Author |
Nikolaev, A.V.; Michel, K.H. |
|
|
Title |
Molecular terms and optical transitions of C60n+/- molecular ions |
Type |
P1 Proceeding |
|
Year |
2002 |
Publication |
AIP conference proceedings
T2 – 16th International Winterschool on Electronic Properties of Novel, Materials, MAR 02-09, 2002, KIRCHBERG, AUSTRIA |
Abbreviated Journal |
|
|
|
Volume |
|
Issue |
|
Pages |
417-420 |
|
|
Keywords |
P1 Proceeding; Condensed Matter Theory (CMT) |
|
|
Abstract |
We have studied the molecular energy terms of the hole configurations (h(u)(+))(m), m=2,3,4,5 of C-60(m+) cations and the electronic configurations (t(1u))(n) n=2,3,4, as well as (t(1u))(n-1)t(1g) of the C-60(n-) anions. The lowest terms (within an energy span of 0.03 eV) for C-60(2+) are three triplets T-3(1g), (3)G(g), T-3(2g) and for C-60(3+) are three quartets T-4(1u), (4)G(u), T-4(2u), which favor Jahn-Teller distortions. For the ground state of C-60(2-) we find a triplet T-3(1g) in agreement with Hund's rules. Our method takes into account intramolecular direct and exchange multipolar Coulomb interactions. |
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Address |
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|
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Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
New York |
Editor |
|
|
|
Language |
|
Wos |
|
Publication Date |
0000-00-00 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
633 |
Series Issue |
|
Edition |
|
|
|
ISSN |
0-7354-0088-1 |
ISBN |
|
Additional Links |
UA library record; WoS full record; |
|
|
Impact Factor |
|
Times cited |
|
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: NA |
|
|
Call Number |
UA @ lucian @ c:irua:103905 |
Serial |
2187 |
|
Permanent link to this record |
|
|
|
|
Author |
Verberck, B.; Nikolaev, A.V.; Michel, K.H. |
|
|
Title |
Orientational charge density waves and the metal-insulator transition in polymerized KC60 |
Type |
A1 Journal article |
|
Year |
2004 |
Publication |
AIP conference proceedings |
Abbreviated Journal |
|
|
|
Volume |
723 |
Issue |
|
Pages |
339-342 |
|
|
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
|
Abstract |
Polymerized KC60 undergoes a structural phase transition accompanied by a metal-insulator transition around 50 K. To explain the structural aspect, a mechanism involving small orientational deviations of the valence electron density on every C-60 monomer orientational charge density waves (OCDWs) – has already been proposed earlier. In the present work, we address the metal-insulator transition using the OCDW concept. We are inspired by the analogy between a polymer chain exhibiting an OCDW and a linear atomic chain undergoing a static lattice deformation doubling the unit cell: such a deformation implies a band gap at the zone boundary, yielding an insulating state (Peierls instability). Within our view, a similar mechanism occurs in polymerized KC60; the OCDW plays the role of the lattice deformation. We present tight-binding band structure calculations and conclude that the metal-insulator transition can indeed be explained using OCDWs, but that the threedimensionality of the crystal plays an unexpected key role. |
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Address |
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Corporate Author |
|
Thesis |
|
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Publisher |
|
Place of Publication |
New York |
Editor |
|
|
|
Language |
|
Wos |
|
Publication Date |
0000-00-00 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0094-243x |
ISBN |
|
Additional Links |
UA library record; WoS full record; |
|
|
Impact Factor |
|
Times cited |
|
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: NA |
|
|
Call Number |
UA @ lucian @ c:irua:94831 |
Serial |
2513 |
|
Permanent link to this record |
|
|
|
|
Author |
Nikolaev, A.V.; Michel, K.H.; Copley, J.R.D. |
|
|
Title |
Orientational disorder and order in C60-fullerite and in MC60-alkali metal fullerides |
Type |
H3 Book chapter |
|
Year |
1999 |
Publication |
|
Abbreviated Journal |
|
|
|
Volume |
|
Issue |
|
Pages |
183-214 |
|
|
Keywords |
H3 Book chapter; Condensed Matter Theory (CMT) |
|
|
Abstract |
|
|
|
Address |
|
|
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Corporate Author |
|
Thesis |
|
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|
Publisher |
Plenum Press |
Place of Publication |
New York |
Editor |
|
|
|
Language |
|
Wos |
|
Publication Date |
0000-00-00 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
|
ISBN |
|
Additional Links |
UA library record |
|
|
Impact Factor |
|
Times cited |
|
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: NA |
|
|
Call Number |
UA @ lucian @ c:irua:28505 |
Serial |
2515 |
|
Permanent link to this record |
|
|
|
|
Author |
Michel, K.H.; Copley, J.R.D. |
|
|
Title |
Orientational mode coupling, diffuse scattering, and the order-disorder phase transition in solid C60 |
Type |
A3 Journal article |
|
Year |
1997 |
Publication |
Zeitschrift für Physik: B: condensed matter and quanta |
Abbreviated Journal |
|
|
|
Volume |
103 |
Issue |
|
Pages |
369-376 |
|
|
Keywords |
A3 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
|
|
|
Address |
|
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Corporate Author |
|
Thesis |
|
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Publisher |
|
Place of Publication |
Berlin |
Editor |
|
|
|
Language |
|
Wos |
A1997XL52100005 |
Publication Date |
0000-00-00 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0340-224x |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
|
Times cited |
21 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: NA |
|
|
Call Number |
UA @ lucian @ c:irua:21181 |
Serial |
2517 |
|
Permanent link to this record |
|
|
|
|
Author |
Nikolaev, A.V.; Prassides, K.; Michel, K.H. |
|
|
Title |
Phase transitions in AC60 (A=Rb, Cs) fullerides |
Type |
A3 Journal article |
|
Year |
1997 |
Publication |
Recent advances in the chemistry and physics of fullerenes and related materials |
Abbreviated Journal |
|
|
|
Volume |
5 |
Issue |
|
Pages |
450-460 |
|
|
Keywords |
A3 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
|
|
|
Address |
|
|
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Corporate Author |
|
Thesis |
|
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Publisher |
|
Place of Publication |
|
Editor |
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|
|
Language |
|
Wos |
|
Publication Date |
0000-00-00 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
|
ISBN |
|
Additional Links |
UA library record |
|
|
Impact Factor |
|
Times cited |
|
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: NA |
|
|
Call Number |
UA @ lucian @ c:irua:21182 |
Serial |
2596 |
|
Permanent link to this record |
|
|
|
|
Author |
Bussmann-Holder, A.; Michel, K.H. |
|
|
Title |
Proton tunneling and nonlinear polarizability effects in hydrogen-bonded ferroelectrics |
Type |
P1 Proceeding |
|
Year |
1998 |
Publication |
AIP conference proceedings
T2 – 5th Williamsburg Workshop on 1st-Principles Calculations for, Ferroelectrics, FEB 01-04, 1998, WILLIAMSBURG, VA |
Abbreviated Journal |
|
|
|
Volume |
|
Issue |
|
Pages |
202-206 |
|
|
Keywords |
P1 Proceeding; Condensed Matter Theory (CMT) |
|
|
Abstract |
Hydrogen-bonded ferroelectrics are modelled by a coupled spin/nonlinear lattice (polarizability) interaction Hamiltonian, where specifically the geometry of the hydrogen bond is included. The model leads to a structural phase transition and describes correctly the isotope effect due to the substitution H/D in hydrogen-bonded systems in terms of bond length changes. |
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Address |
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Corporate Author |
|
Thesis |
|
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Publisher |
|
Place of Publication |
New York |
Editor |
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|
Language |
|
Wos |
000075034000022 |
Publication Date |
0000-00-00 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
436 |
Edition |
|
|
|
ISSN |
1-56396-730-8 |
ISBN |
|
Additional Links |
UA library record; WoS full record; |
|
|
Impact Factor |
|
Times cited |
|
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: NA |
|
|
Call Number |
UA @ lucian @ c:irua:104344 |
Serial |
2733 |
|
Permanent link to this record |
|
|
|
|
Author |
Michel, K.H.; Nikolaev, A.V.; Verberck, B. |
|
|
Title |
Theory of crystal structures of polymerized C60-fullerite and fullerides AC60, A=K, Rb, Cs |
Type |
H1 Book chapter |
|
Year |
2001 |
Publication |
|
Abbreviated Journal |
|
|
|
Volume |
|
Issue |
|
Pages |
|
|
|
Keywords |
H1 Book chapter; Condensed Matter Theory (CMT) |
|
|
Abstract |
|
|
|
Address |
|
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Corporate Author |
|
Thesis |
|
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|
Publisher |
|
Place of Publication |
s.l. |
Editor |
|
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Language |
|
Wos |
|
Publication Date |
0000-00-00 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
462-465 |
Series Issue |
|
Edition |
|
|
|
ISSN |
|
ISBN |
|
Additional Links |
UA library record; WoS full record; |
|
|
Impact Factor |
|
Times cited |
|
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: NA |
|
|
Call Number |
UA @ lucian @ c:irua:36883 |
Serial |
3614 |
|
Permanent link to this record |
|
|
|
|
Author |
Pelloquin, D.; Hervieu, M.; Michel, C.; Van Tendeloo, G.; Maignan, A.; Raveau, B. |
|
|
Title |
A 94K Hg-based superconductor with a “1212” structure HG0.5Bi0.5Sr2Ca1-xRxCu2O6+\delta (R=ND,Y,Pr) |
Type |
A1 Journal article |
|
Year |
1993 |
Publication |
Physica: C : superconductivity |
Abbreviated Journal |
Physica C |
|
|
Volume |
216 |
Issue |
|
Pages |
257-263 |
|
|
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
|
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Abstract |
|
|
|
Address |
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Corporate Author |
|
Thesis |
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Publisher |
|
Place of Publication |
Amsterdam |
Editor |
|
|
|
Language |
|
Wos |
A1993ME74800004 |
Publication Date |
0000-00-00 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
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Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0921-4534 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
0.942 |
Times cited |
62 |
Open Access |
|
|
|
Notes |
|
Approved |
no |
|
|
Call Number |
UA @ lucian @ c:irua:6844 |
Serial |
21 |
|
Permanent link to this record |
|
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|
|
Author |
Raveau, B.; Hervieu, M.; Michel, C.; Martin, C.; Maignan, A.; Van Tendeloo, G. |
|
|
Title |
Crystal chemistry of mercury based layered cuprates and oxycarbonates |
Type |
H3 Book chapter |
|
Year |
1995 |
Publication |
|
Abbreviated Journal |
|
|
|
Volume |
|
Issue |
|
Pages |
132-149 |
|
|
Keywords |
H3 Book chapter; Electron microscopy for materials research (EMAT) |
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Abstract |
|
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Address |
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Corporate Author |
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Thesis |
|
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Publisher |
Narosa |
Place of Publication |
New Delhi |
Editor |
|
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Language |
|
Wos |
|
Publication Date |
0000-00-00 |
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Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
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ISSN |
|
ISBN |
|
Additional Links |
UA library record |
|
|
Impact Factor |
|
Times cited |
|
Open Access |
|
|
|
Notes |
|
Approved |
no |
|
|
Call Number |
UA @ lucian @ c:irua:13313 |
Serial |
552 |
|
Permanent link to this record |
|
|
|
|
Author |
Bostoen, C.; Michel, K.H. |
|
|
Title |
Dynamics of a quadrupolar glass |
Type |
A1 Journal article |
|
Year |
1991 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
|
|
Volume |
43 |
Issue |
|
Pages |
4415-4422 |
|
|
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
|
Abstract |
|
|
|
Address |
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Corporate Author |
|
Thesis |
|
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|
Publisher |
|
Place of Publication |
Lancaster, Pa |
Editor |
|
|
|
Language |
|
Wos |
A1991EX92100073 |
Publication Date |
0000-00-00 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
1098-0121; 0163-1829 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
3.736 |
Times cited |
33 |
Open Access |
|
|
|
Notes |
|
Approved |
no |
|
|
Call Number |
UA @ lucian @ c:irua:939 |
Serial |
773 |
|
Permanent link to this record |
|
|
|
|
Author |
Michel, K.H. |
|
|
Title |
Free energy and orientational phase transition in solid C60 |
Type |
A1 Journal article |
|
Year |
1992 |
Publication |
Zeitschrift für Physik: B |
Abbreviated Journal |
|
|
|
Volume |
88 |
Issue |
|
Pages |
71-78 |
|
|
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
|
Abstract |
|
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
|
Editor |
|
|
|
Language |
|
Wos |
A1992JB10700009 |
Publication Date |
2005-04-28 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0722-3277;1434-6036; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
|
Times cited |
33 |
Open Access |
|
|
|
Notes |
|
Approved |
no |
|
|
Call Number |
UA @ lucian @ c:irua:2967 |
Serial |
1275 |
|
Permanent link to this record |
|
|
|
|
Author |
Theuns, T.; Michel, K.H. |
|
|
Title |
Free energy and structural phase transitions in mixed crystals: a microscopic derivation |
Type |
A1 Journal article |
|
Year |
1992 |
Publication |
Zeitschrift für Physik: B |
Abbreviated Journal |
|
|
|
Volume |
86 |
Issue |
|
Pages |
125-131 |
|
|
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
|
Abstract |
|
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
|
Editor |
|
|
|
Language |
|
Wos |
A1992GV45100019 |
Publication Date |
2005-03-26 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0722-3277;1434-6036; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
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Times cited |
1 |
Open Access |
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Notes |
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Approved |
no |
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Call Number |
UA @ lucian @ c:irua:44748 |
Serial |
1276 |
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Permanent link to this record |
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Author |
Martin, C.; Hervieu, M.; Huvé, M.; Michel, C.; Maignan, A.; Van Tendeloo, G.; Raveau, B. |
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Title |
Lead-mercury based superconductors: the 1212 cuprate Pb0.7Hg0.3Sr2+xCa0.7Nd0.3-xCu2O7-\delta and the new oxycarbonate Pb0.7Hg0.3Sr4Cu2CO3O7 |
Type |
A1 Journal article |
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Year |
1994 |
Publication |
Physica C-Superconductivity And Its Applications |
Abbreviated Journal |
Physica C |
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Volume |
222 |
Issue |
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Pages |
19-26 |
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Keywords |
A1 Journal article; Electron Microscopy for Materials Science (EMAT); |
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Abstract |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Amsterdam |
Editor |
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Language |
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Wos |
A1994NB49400004 |
Publication Date |
0000-00-00 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0921-4534 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
0.942 |
Times cited |
49 |
Open Access |
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Notes |
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Approved |
no |
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Call Number |
UA @ lucian @ c:irua:10027 |
Serial |
1812 |
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Permanent link to this record |
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Author |
Martin, C.; Hervieu, M.; Huvé, M.; Michel, C.; Maignan, A.; Van Tendeloo, G.; Raveau, B. |
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Title |
Lead-mercury-based superconductors – the 1212-cuprate Pb0.7Hg0.3Sr2+xCa0.7Nd0.3-xCu2O7-\delta and the new oxycarbonate Pb0.7Hg0.3Sr4Cu2CO3O7 |
Type |
A1 Journal article |
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Year |
1994 |
Publication |
Physica: C : superconductivity |
Abbreviated Journal |
Physica C |
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Volume |
222 |
Issue |
1-2 |
Pages |
19-26 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
A new superconducting mercury oxycarbonate, Pb0.7Hg0.3Sr4Cu2CO3O7, has been synthesized. This tetragonal phase (a = 3.824 angstrom, c= 16.468 angstrom) consists of an intergrowth of two nonsuperconducting compounds, Sr2CuO2CO3 and Pb0.7Hg0.3Sr2CuO5. It exhibits after optimization a critical temperature of 70 K, with a sharp transition and a superconducting volume fraction of 50%. Its behavior can be compared to that of thallium oxycarbonates previously isolated. This study is completed by a reinvestigation of the 1212 cuprate of the system Hg-Pb-Sr-Ca-Nd-Cu. A superconducting phase with the 1212 structure, similar to that previously obtained but with a significantly different composition, Pb0.7Hg0.3Sr2+xCa0.7Nd0.3-xCu2O7, has been obtained, with a T(c onset) of 100 K. The behavior of the latter is compared with other lead-based 1212 cuprates. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Amsterdam |
Editor |
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Language |
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Wos |
A1994NB49400004 |
Publication Date |
2002-10-17 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0921-4534; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
0.942 |
Times cited |
49 |
Open Access |
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|
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Notes |
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Approved |
no |
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Call Number |
UA @ lucian @ c:irua:104517 |
Serial |
1813 |
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Permanent link to this record |
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Author |
Hervieu, M.; Michel, C.; Martin, C.; Huvé, M.; Van Tendeloo, G.; Maignan, A.; Pelloquin, D.; Goutenoire, F.; Raveau, B. |
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Title |
Mécanismes de la non-stoechiométrie dans les nouveaux supraconducteurs à haute Tc |
Type |
A1 Journal article |
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Year |
1994 |
Publication |
Journal de physique: 3: applied physics, materials science, fluids, plasma and instrumentation |
Abbreviated Journal |
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Volume |
4 |
Issue |
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Pages |
2057-2067 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Les Ulis |
Editor |
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Language |
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Wos |
A1994PT17900002 |
Publication Date |
0000-00-00 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1155-4320 |
ISBN |
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Additional Links |
UA library record; WoS full record; |
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Impact Factor |
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Times cited |
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Open Access |
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Notes |
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Approved |
no |
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Call Number |
UA @ lucian @ c:irua:10041 |
Serial |
1973 |
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Permanent link to this record |
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Author |
Huvé, M.; Martin, C.; Van Tendeloo, G.; Maignan, A.; Michel, C.; Hervieu, M.; Raveau, B. |
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Title |
A mercury-based “1201-0201” intergrowth HgBa2La2Cu2O8+x: a 53K superconductor |
Type |
A1 Journal article |
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Year |
1994 |
Publication |
Solid state communications |
Abbreviated Journal |
Solid State Commun |
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Volume |
90 |
Issue |
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Pages |
37-40 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
New York, N.Y. |
Editor |
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Language |
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Wos |
A1994ND06400008 |
Publication Date |
0000-00-00 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0038-1098 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
1.897 |
Times cited |
7 |
Open Access |
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Notes |
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Approved |
no |
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Call Number |
UA @ lucian @ c:irua:10032 |
Serial |
1994 |
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Permanent link to this record |