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Records |
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Author |
Michel, K.H.; Verberck, B. |
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Title |
Rigid-plane phonons in layered crystals |
Type |
A1 Journal article |
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Year |
2012 |
Publication |
Physica status solidi: B: basic research |
Abbreviated Journal |
Phys Status Solidi B |
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Volume |
249 |
Issue |
12 |
Pages |
2604-2607 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
The determination of the layer number ${\cal N}$ in nanoscale thin layered crystals is a challenging problem of technological relevance. In addition to innovative experimental techniques, a thorough knowledge of the underlying lattice dynamics is required. Starting from phenomenological atomic interaction potentials we have carried out an analytical study of the low-frequency optical phonon dispersions in layered crystals. At the gamma point of the two-dimensional Brillouin zone the optical phonon frequencies correspond to rigid-plane shearing and compression modes. We have investigated graphene multilayers (GML) and hexagonal boron-nitride multilayers (BNML). The frequencies show a characteristic dependence on ${\cal N}$. The results which are represented in the form of fan diagrams are very similar for both materials. Due to charge neutrality within layers Coulomb forces play no role, only van der Waals forces between nearest neighbor layers are relevant. The theoretical results agree with recent low-frequency Raman results on rigid-layer modes [Tan et al., Nature Mater. 11, 294 (2012)] in GML and double-resonant Raman scattering data on rigid-layer compression modes [Herziger et al., Phys. Rev. B 85, 235447 (2012)] in GML. (C) 2012 WILEY-VCH Verlag GmbH Co. KGaA, Weinheim |
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Place of Publication |
Berlin |
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Wos |
000312215300072 |
Publication Date |
2012-11-19 |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0370-1972; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
1.674 |
Times cited |
1 |
Open Access |
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Notes |
; This work has been supported by the Flemish Science Foundation (FWO-Vl) and the Bijzonder Onderzoeksfonds, Universiteit Antwerpen (BOF-UA). ; |
Approved |
Most recent IF: 1.674; 2012 IF: 1.489 |
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Call Number |
UA @ lucian @ c:irua:105992 |
Serial |
2907 |
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Permanent link to this record |
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Author |
Michel, K.H.; Verberck, B. |
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Title |
Theoretical phonon dispersions in monolayers and multilayers of hexagonal boron-nitride |
Type |
A1 Journal article |
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Year |
2009 |
Publication |
Physica status solidi: B: basic research |
Abbreviated Journal |
Phys Status Solidi B |
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Volume |
246 |
Issue |
11/12 |
Pages |
2802-2805 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Starting from an empirical force constant model of valence interactions and calculating by Ewald's method the electrostatic force constants, we derive the dynamical matrix for a monolayer and for multilayer systems of hexagonal boron nitride (h-BN). Solution of the secular problem leads to the corresponding phonon dispersion relations. The interplay between valence forces and Coulomb forces is discussed. A comparison with previous results on graphene and graphene multilayers is made. Our spectra on the h-BN monolayer are rather similar to previous ab initio theory results. Comparison is also made with Raman and infrared experimental results. |
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Place of Publication |
Berlin |
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Wos |
000272904100091 |
Publication Date |
2009-11-12 |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0370-1972; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
1.674 |
Times cited |
10 |
Open Access |
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Notes |
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Approved |
Most recent IF: 1.674; 2009 IF: 1.150 |
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Call Number |
UA @ lucian @ c:irua:80673 |
Serial |
3609 |
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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 phonon dispersions and piezoelectricity in multilayers of hexagonal boron-nitride |
Type |
A1 Journal article |
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Year |
2011 |
Publication |
Physica status solidi: B: basic research |
Abbreviated Journal |
Phys Status Solidi B |
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Volume |
248 |
Issue |
11 |
Pages |
2720-2723 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Taking into account covalent, Coulomb and van der Waals interactions, we construct the dynamical matrix and calculate the phonon dispersion relations for multilayer crystals of hexagonal boron-nitride. Coulomb interactions account for a strong overbending of optical phonons. Applying and extending Born's long-wave theory to the case of multilayer crystals, we calculate the piezoelectric stress constant equation image as a function of the number of layers equation image. In agreement with group theory, we find that equation image for equation image even; for an uneven number equation image of layers we obtain equation image, i.e. the piezoelectric constant decreases as equation image. |
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Place of Publication |
Berlin |
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Wos |
000297517100069 |
Publication Date |
2011-10-18 |
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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 |
0370-1972; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
1.674 |
Times cited |
13 |
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-Vl) and the Bijzonder Onderzoeksfonds, Universiteit Antwerpen (BOF-UA). ; |
Approved |
Most recent IF: 1.674; 2011 IF: 1.316 |
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Call Number |
UA @ lucian @ c:irua:94034 |
Serial |
3618 |
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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 the elastic constants of graphite and graphene |
Type |
A1 Journal article |
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Year |
2008 |
Publication |
Physica status solidi: B: basic research |
Abbreviated Journal |
Phys Status Solidi B |
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Volume |
245 |
Issue |
10 |
Pages |
2177-2180 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Born's long wave method is used to study the elastic properties of graphite and graphene. Starting from an empirical force constant model derived from full inplane phonon dispersions of graphite [Mohr et al., Phys. Rev. B 76, 035439 (2007)] we calculate the tension coefficients of graphene. Extending the model by interplanar interactions, we calculate the elastic constants of graphite. The agreement of our theoretical values with inelastic x-ray scattering results on elastic constants of graphite [Bosak et al., Phys. Rev. B 75, 153408 (2007)] is very satisfactory. |
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Place of Publication |
Berlin |
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Wos |
000260581800066 |
Publication Date |
2008-08-25 |
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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 |
0370-1972; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
1.674 |
Times cited |
47 |
Open Access |
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Notes |
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Approved |
Most recent IF: 1.674; 2008 IF: 1.166 |
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Call Number |
UA @ lucian @ c:irua:75660 |
Serial |
3621 |
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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 thermal expansion in 2D crystals |
Type |
A1 Journal article |
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Year |
2015 |
Publication |
Physica status solidi: B: basic research |
Abbreviated Journal |
Phys Status Solidi B |
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Volume |
252 |
Issue |
252 |
Pages |
2433-2437 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
The thermal expansion alpha(T) in layered crystals is of fundamental and technological interest. As suggested by I. M. Lifshitz in 1952, in thin solid films (crystalline membranes) a negative contribution to alpha(T) is due to anharmonic couplings between in-plane stretching modes and out-of-plane bending (flexural modes). Genuine in-plane anharmonicities give a positive contribution to alpha(T). The competition between these two effects can lead to a change of sign (crossover) from a negative value of alpha(T) in a temperature (T) range T <= T-alpha to a positive value of alpha(T) for T > T-alpha in layered crystals. Here, we present an analytical lattice dynamical theory of these phenomena for a two-dimensional (2D) hexagonal crystal. We start from a Hamiltonian that comprises anharmonic terms of third and fourth order in the lattice displacements. The in-plane and out-of-plane contributions to the thermal expansion are studied as functions of T for crystals of different sizes. Besides, renormalization of the flexural mode frequencies plays a crucial role in determining the crossover temperature T-alpha. Numerical examples are given for graphene where the anharmonic couplings are determined from experiments. The theory is applicable to other layer crystals wherever the anharmonic couplings are known. (C) 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim |
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Place of Publication |
Berlin |
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Wos |
000364690400014 |
Publication Date |
2015-08-06 |
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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 |
0370-1972 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
1.674 |
Times cited |
21 |
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 Euro GRAPHENE project CONGRAN. ; |
Approved |
Most recent IF: 1.674; 2015 IF: 1.489 |
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Call Number |
UA @ lucian @ c:irua:130281 |
Serial |
4264 |
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Permanent link to this record |
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Author |
Michel, K.H.; Neek-Amal, M.; Peeters, F.M. |
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Title |
Static flexural modes and piezoelectricity in 2D and layered crystals |
Type |
A1 Journal article |
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Year |
2016 |
Publication |
Physica status solidi: B: basic research |
Abbreviated Journal |
Phys Status Solidi B |
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Volume |
253 |
Issue |
253 |
Pages |
2311-2315 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Piezo- and flexoelectricity are manifestations of electromechanical coupling in solids with potential applications in nanoscale materials. Naumov etal. [Phys. Rev. Lett. 102, 217601 (2009)] have shown by first principles calculations that a monolayer BN sheet becomes macroscopically polarized in-plane when in a corrugated state. Here, we investigate the interplay of layer corrugation and in-plane polarization by atomistic lattice dynamics. We treat the coupling between static flexural modes and in-plane atomic ion displacements as an anharmonic effect, similar to the membrane effect that is at the origin of negative thermal expansion in layered crystals. We have derived analytical expressions for the corrugation-induced static in-plane strains and the optical displacements with the resulting polarization response functions. Beyond h-BN, the theory applies to transition metal dichalcogenides and dioxides. Numerical calculations show that the effects are considerably stronger for 2D h-BN than for 2H-MoS2. |
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Place of Publication |
Berlin |
Editor |
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Wos |
000390339000002 |
Publication Date |
2016-10-21 |
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Series Editor |
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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 |
0370-1972 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
1.674 |
Times cited |
5 |
Open Access |
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Notes |
; The authors acknowledge useful discussions with L. Wirtz, A. Molina-Sanchez, and C. Sevik. This work was supported by the ESF-Eurographene project CONGRAN, and the Flemish Science Foundation (FWO-Vl). ; |
Approved |
Most recent IF: 1.674 |
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Call Number |
UA @ lucian @ c:irua:140309 |
Serial |
4462 |
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Permanent link to this record |
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Author |
Michel, K.H.; Copley, J.R.D. |
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Title |
Orientational mode coupling, diffuse scattering, and the order-disorder phase transition in solid C60 |
Type |
A3 Journal article |
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Year |
1997 |
Publication |
Zeitschrift für Physik: B: condensed matter and quanta |
Abbreviated Journal |
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Volume |
103 |
Issue |
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Pages |
369-376 |
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Keywords |
A3 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
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Corporate Author |
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Publisher |
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Place of Publication |
Berlin |
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Wos |
A1997XL52100005 |
Publication Date |
0000-00-00 |
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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 |
0340-224x |
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 |
21 |
Open Access |
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Notes |
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Approved |
Most recent IF: NA |
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Call Number |
UA @ lucian @ c:irua:21181 |
Serial |
2517 |
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Permanent link to this record |
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Author |
Mattauch, S.; Heger, G.; Michel, K.H. |
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Title |
High resolution neutron and X-ray diffraction studies as a function of temperature and electric field of the ferroelectric phase transition of RDP |
Type |
A1 Journal article |
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Year |
2004 |
Publication |
Crystal research and technology |
Abbreviated Journal |
Cryst Res Technol |
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Volume |
39 |
Issue |
12 |
Pages |
1027-1054 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Neutron and high resolution X-ray diffraction investigations on perfect single crystals of RbH2PO4 (RDP), a hydrogen bonded ferroelectric of KDP type are reported. The results of crystal structure analysis from diffraction data, below and above the paraelectric – ferroelectric phase transition, support a disorder – order character Of [PO4H2](-)-groups. The tetragonal symmetry of the paraelectric phase with the double well potential of the hydrogen atoms obtained by diffraction, results simply from a time-space average of orthorhombic symmetry. According to the group – subgroup relation between the tetragonal space group 142d and the orthorhombic Fdd2 a short range order of ferroelectric clusters in the tetragonal phase is observed. With decreasing temperature the ferroelectric clusters increase and the long range interaction between their local polarisation vectors leads to the formation of lamellar ferroelectric domains with alternating polarisation directions at T-C = 147 K. From the high resolution X-ray data it is concluded that below T-C the ferroelastic strain in the (a,b)-plane leads to micro-angle grain boundaries at the domain walls. The tilt angle is enhanced by an applied electric field parallel to the ferroelectric axis. The resulting dislocations at the domain walls persist in the paraelectric phase leading to a memory effect for the arrangement of twin lamellae. With increased electric field the phase transition temperature T-C is decreased. |
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Place of Publication |
Berlin |
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Wos |
000225681100001 |
Publication Date |
2004-11-12 |
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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 |
0232-1300;1521-4079; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
1 |
Times cited |
12 |
Open Access |
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Notes |
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Approved |
Most recent IF: 1; 2004 IF: 0.770 |
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Call Number |
UA @ lucian @ c:irua:94785 |
Serial |
1459 |
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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 |
The isotope effect in hydrogen-bonded systems |
Type |
A1 Journal article |
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Year |
1998 |
Publication |
International journal of modern physics: B: condensed matter physics, statistical physics, applied physics
T2 – 1st International Conference on New Theories, Discoveries, and, Applications of Superconductors and Related Materials (New3SC-1), FEB 19-24, 19 |
Abbreviated Journal |
Int J Mod Phys B |
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Volume |
12 |
Issue |
29-31 |
Pages |
3406-3408 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
The giant isotope effect on the ferro- and antiferroelectric transition temperature upon deuteration of hydrogen-bonded systems is well known experimentally since various decades. Yet, theoretically only recently a microscopic understanding of this effect has been achieved which, specifically, took into account the geometry of the O ... H ... O bond. The implications of this modeling are multiple as numerous hydrogen-bonded organic systems show the same effects as ferro- and antiferroelectrics, i.e., cooperative proton tunneling at a well-defined temperature. |
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Place of Publication |
Singapore |
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Wos |
000079114500104 |
Publication Date |
2003-10-01 |
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Abbreviated Series Title |
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Series Issue |
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Edition |
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ISSN |
0217-9792;1793-6578; |
ISBN |
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Additional Links |
UA library record; WoS full record |
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Impact Factor |
0.736 |
Times cited |
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Open Access |
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Notes |
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Approved |
Most recent IF: 0.736; 1998 IF: 0.987 |
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Call Number |
UA @ lucian @ c:irua:102920 |
Serial |
3589 |
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Permanent link to this record |
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Author |
Zieliński, P.; Michel, K.H. |
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Title |
Microscopic model of surfaces in orientationally disordered ionic crystals : the (001) surface of KCN |
Type |
A1 Journal article |
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Year |
1992 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
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Volume |
46 |
Issue |
8 |
Pages |
4806-4815 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
The crystallographic structure and the distribution of orientations of molecular ions are studied near the surface in an orientationally disordered crystal with the use of a Green-function formalism. The orientational degrees of freedom are treated by means of symmetry-adapted functions of angular coordinates. The structure of the (001) surface of KCN in its cubic fcc phase is then predicted using the existing data on the interaction of the ions K+ and CN-. A local antiferroelectric and antiferroelastic order i shown to exist in the surface region. The magnitude of the order and the spatial extent of the ordered re ion increase as the temperature approaches the point of the phase transition to the ordered phase. The,influence of the external electric field on the structure of the surface is predicted. |
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Place of Publication |
Lancaster, Pa |
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Wos |
A1992JK72500049 |
Publication Date |
2002-07-27 |
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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 |
0163-1829;1095-3795; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.736 |
Times cited |
4 |
Open Access |
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Notes |
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Approved |
PHYSICS, CONDENSED MATTER 16/67 Q1 # |
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Call Number |
UA @ lucian @ c:irua:2974 |
Serial |
2029 |
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Permanent link to this record |
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Author |
Callebaut, A.K.; Michel, K.H. |
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Title |
Microscopic theory of orientational disorder and lattice instability in solid C70 |
Type |
A1 Journal article |
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Year |
1995 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
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Volume |
52 |
Issue |
21 |
Pages |
15279-15290 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
We have developed a microscopic theory which describes the orientational dynamics of C-70 molecules and its coupling to lattice displacements in the face-centered-cubic phase of C-70 fullerite. The single-molecule orientational density distribution in the disordered phase is calculated. The ferroelastic transition to the rhombohedral phase is investigated. The discontinuity of the orientational order parameter at the phase transition is calculated. It is found that the transition leads to a stretching of the primitive unit cell along a [111] cubic direction. A softening of the elastic constant c(44) at the transition is predicted. |
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Place of Publication |
Lancaster, Pa |
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Wos |
A1995TK97900042 |
Publication Date |
2002-07-27 |
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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 |
0163-1829;1095-3795; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.736 |
Times cited |
20 |
Open Access |
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Notes |
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Approved |
PHYSICS, APPLIED 28/145 Q1 # |
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Call Number |
UA @ lucian @ c:irua:104421 |
Serial |
2031 |
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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 |
Microscopic theory of quadrupolar oredring in TmTe |
Type |
A1 Journal article |
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Year |
2001 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
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Volume |
63 |
Issue |
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Pages |
1-10 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
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Place of Publication |
Lancaster, Pa |
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Language |
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Wos |
000167402100025 |
Publication Date |
2002-07-27 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0163-1829;1095-3795; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
3.836 |
Times cited |
7 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 3.836; 2001 IF: NA |
|
|
Call Number |
UA @ lucian @ c:irua:36882 |
Serial |
2033 |
|
Permanent link to this record |
|
|
|
|
Author |
Nikolaev, A.V.; Michel, K.H. |
|
|
Title |
Microscopic theory of the rhombohedral phase and transition to the monoclinic phase of solid C70 |
Type |
A1 Journal article |
|
Year |
1996 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
|
|
Volume |
54 |
Issue |
18 |
Pages |
12733-12743 |
|
|
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
|
Abstract |
Starting from a model of microscopic interactions between C-70 molecules, we have developed a theory which describes the orientational dynamics and its coupling to lattice displacements in the rhombohedral phase of C-70 fullerite. The Landau free energy is calculated. We obtain a first-order phase transition to a monoclinic structure with the space group P2(1)/m. The transition is driven by the condensation of orientational quadrupoles at the F point of the Brillouin zone of the rhombohedral lattice. We find no evidence that the monoclinic structure is connected with the freezing in of orientations around the fivefold molecular axis. We calculate the lattice strains that are associated with the transition to the monoclinic structure. The theory is compared with a range of experimental data on the phase transition. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
|
Place of Publication |
Lancaster, Pa |
Editor |
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Language |
|
Wos |
A1996VT68200028 |
Publication Date |
2002-07-27 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0163-1829;1095-3795; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
3.736 |
Times cited |
5 |
Open Access |
|
|
|
Notes |
|
Approved |
no |
|
|
Call Number |
UA @ lucian @ c:irua:16357 |
Serial |
2034 |
|
Permanent link to this record |
|
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|
|
Author |
Lamoen, D.; Michel, K.H. |
|
|
Title |
Microscopic theory of thermoelastic phenomena and pressure dependence in solid C60 |
Type |
A1 Journal article |
|
Year |
1993 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
|
|
Volume |
48 |
Issue |
2 |
Pages |
807-813 |
|
|
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
|
Abstract |
A microscopic theory for the coupling of molecular orientations with acoustic lattice displacements is proposed. The relevant interaction is quadratic in the orientational-order-parameter variables and linear in longitudinal strains. The coupling is evaluated for a complex molecular structure. The intermolecular potential is obtained from interaction centers placed at nuclei and at the centers of interatomic bonds. The free energy is derived and the experimental consequences of the theory are studied. The Clausius-Clapeyron equation for orientational melting is obtained. The theory explains the decrease of the lattice constant at the first-order phase transition and the increase of the transition temperature with applied pressure. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
|
Place of Publication |
Lancaster, Pa |
Editor |
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|
|
Language |
|
Wos |
A1993LM88500014 |
Publication Date |
2002-07-27 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0163-1829;1095-3795; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
3.736 |
Times cited |
32 |
Open Access |
|
|
|
Notes |
|
Approved |
PHYSICS, CONDENSED MATTER 16/67 Q1 # |
|
|
Call Number |
UA @ lucian @ c:irua:5779 |
Serial |
2035 |
|
Permanent link to this record |
|
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|
|
Author |
Nikolaev, A.V.; Michel, K.H. |
|
|
Title |
Symmetry lowering at the structural phase transitions in NpO2 and UO2 |
Type |
A1 Journal article |
|
Year |
2003 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
|
|
Volume |
68 |
Issue |
5 |
Pages |
054112-054112,7 |
|
|
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
|
Abstract |
The structural phase transitions with electric-quadrupole long-range order in NpO2 (Fm (3) over barm-->Pn (3) over barm) and UO2 (Fm (3) over barm-->Pa (3) over bar) are analyzed from a group theoretical point of view. In both cases, the symmetry lowering involves three quadrupolar components belonging to the irreducible representation T-2g (Gamma(5)) of O-h and condensing in a triple-q structure at the X point of the Brillouin zone. The Pa (3) over bar structure is close to Pn (3) over barm, but allows for oxygen displacements. The Pa (3) over bar ordering leads to an effective electrostatic attraction between electronic quadrupoles while the Pn (3) over barm ordering results in a repulsion between them. It is concluded that the Pn (3) over barm structure can be stabilized only through some additional process such as strengthening of the chemical bonding between Np and O. We also derive the relevant structure-factor amplitudes for Pn (3) over barm and Pa (3) over bar, and the effect of domains on resonant x-ray scattering experiments. |
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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 |
|
Editor |
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|
Language |
|
Wos |
000185240100038 |
Publication Date |
2003-08-29 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0163-1829;1095-3795; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
3.836 |
Times cited |
15 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 3.836; 2003 IF: NA |
|
|
Call Number |
UA @ lucian @ c:irua:94847 |
Serial |
3405 |
|
Permanent link to this record |
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|
|
Author |
Verberck, B.; Nikolaev, A.V.; Michel, K.H. |
|
|
Title |
Theoretical model for the structural phase transition at the metal-insulator transition in polymerized KC60 |
Type |
A1 Journal article |
|
Year |
2002 |
Publication |
Physical Review B |
Abbreviated Journal |
Phys Rev B |
|
|
Volume |
66 |
Issue |
16 |
Pages |
165425-165425,14 |
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|
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
|
Abstract |
The recently discovered structural transition in polymerized KC60 at about 50 K results in a doubling of the unit cell volume and accompanies the metal-insulator transition. Here we show that the ((a) over right arrow+(c) over right arrow,(b) over right arrow,(a) over right arrow-(c) over right arrow) superstructure results from small orientational charge density waves along the polymer chains and concomitant displacements of the surrounding K+ ions. The effect is specific for the space group Pmnn of KC60 and is absent in RbC60 and CsC60 (space group I2/m). The mechanism is relevant for the metal-insulator transition. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
|
Place of Publication |
|
Editor |
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|
Language |
|
Wos |
000179286400135 |
Publication Date |
2002-10-30 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0163-1829;1095-3795; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
3.836 |
Times cited |
10 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 3.836; 2002 IF: NA |
|
|
Call Number |
UA @ lucian @ c:irua:94907 |
Serial |
3608 |
|
Permanent link to this record |
|
|
|
|
Author |
Lamoen, D.; Michel, K.H. |
|
|
Title |
Coupling of orientational and translational modes in solid C60 and C70 |
Type |
A1 Journal article |
|
Year |
1999 |
Publication |
Phase transitions |
Abbreviated Journal |
Phase Transit |
|
|
Volume |
67 |
Issue |
|
Pages |
789 |
|
|
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
|
Abstract |
|
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
New York |
Editor |
|
|
|
Language |
|
Wos |
000079806300017 |
Publication Date |
2007-07-08 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0141-1594;1029-0338; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
1.06 |
Times cited |
2 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 1.06; 1999 IF: 0.622 |
|
|
Call Number |
UA @ lucian @ c:irua:27830 |
Serial |
537 |
|
Permanent link to this record |
|
|
|
|
Author |
Michel, K.H.; Lamoen, D.; David, W.I.F. |
|
|
Title |
Orientational order and disorder in solid C60 : theory and diffraction experiments |
Type |
A1 Journal article |
|
Year |
1995 |
Publication |
Acta crystallographica: section A: foundations of crystallography |
Abbreviated Journal |
Acta Crystallogr A |
|
|
Volume |
51 |
Issue |
3 |
Pages |
365-374 |
|
|
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
|
Abstract |
Starting from a microscope model of the intermolecular potential, a unified description is presented of the Bragg scattering law in the orientationally disordered and in the ordered phase of solid C-60. The orientational structure factor is expanded in terms of symmetry-adapted surface harmonics. The expansion coefficients are calculated from theory and compared with experiment Their temperature evolution is studied in the disordered phase at the 260 K transitions and in the ordered phase. In the ordered phase, new results from high-resolution neutron powder diffraction are given. In the disordered phase, space group Fm $($) over bar$$ 3m, the reflections have A(1g) symmetry; in the ordered phase, space group Pa $$($) over bar 3, reflections of T-2g symmetry appear and in addition the A(1g) reflections are renormalized. The orientational density distribution is calculated. The effective crystal-field potential is constructed, its temperature evolution in the ordered phase is studied and related to the occurrence of an orientational glass. |
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Address |
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Corporate Author |
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Thesis |
|
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Publisher |
|
Place of Publication |
Copenhagen |
Editor |
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|
Language |
|
Wos |
A1995RB59400018 |
Publication Date |
2002-07-27 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0108-7673; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
2.307 |
Times cited |
14 |
Open Access |
|
|
|
Notes |
|
Approved |
CHEMISTRY, MULTIDISCIPLINARY 65/163 Q2 # CRYSTALLOGRAPHY 10/26 Q2 # |
|
|
Call Number |
UA @ lucian @ c:irua:12189 |
Serial |
2518 |
|
Permanent link to this record |
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|
|
Author |
Michel, K.H.; Verberck, B.; Nikolaev, A. |
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|
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 |
|
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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 |
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 |
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Thesis |
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Publisher |
|
Place of Publication |
New York |
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 |
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. |
|
|
Title |
Many electron- and hole terms of molecular ions C60n\pm |
Type |
A1 Journal article |
|
Year |
2003 |
Publication |
Coupling In Chemistry And Physics |
Abbreviated Journal |
Adv Quantum Chem |
|
|
Volume |
44 |
Issue |
|
Pages |
305-312 |
|
|
Keywords |
A1 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 |
New York, N.Y. |
Editor |
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Language |
|
Wos |
000188940800019 |
Publication Date |
2004-05-19 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0065-3276; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
1.196 |
Times cited |
1 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 1.196; 2003 IF: 0.375 |
|
|
Call Number |
UA @ lucian @ c:irua:104131 |
Serial |
1942 |
|
Permanent link to this record |
|
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|
|
Author |
Nikolaev, A.V.; Michel, K.H. |
|
|
Title |
Electronic structure and electric quadrupoles of a polymerized chain in solid AC60 |
Type |
A1 Journal article |
|
Year |
2001 |
Publication |
Solid state communications |
Abbreviated Journal |
Solid State Commun |
|
|
Volume |
117 |
Issue |
|
Pages |
739-743 |
|
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Keywords |
A1 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 |
New York, N.Y. |
Editor |
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Language |
|
Wos |
000167538300010 |
Publication Date |
2002-07-25 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0038-1098; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
1.554 |
Times cited |
10 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 1.554; 2001 IF: 1.381 |
|
|
Call Number |
UA @ lucian @ c:irua:36881 |
Serial |
1009 |
|
Permanent link to this record |
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|
|
|
Author |
Lynden-Bell, R.M.; Michel, K.H. |
|
|
Title |
Translation-rotation coupling, phase transitions and elastic phenomena in orientationally disordered crystals |
Type |
A1 Journal article |
|
Year |
1994 |
Publication |
Reviews of modern physics |
Abbreviated Journal |
Rev Mod Phys |
|
|
Volume |
66 |
Issue |
|
Pages |
721-762 |
|
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
|
|
|
Address |
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Corporate Author |
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Thesis |
|
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Publisher |
|
Place of Publication |
New York |
Editor |
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|
Language |
|
Wos |
A1994PG73600003 |
Publication Date |
2002-09-05 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0034-6861;1539-0756; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
29.604 |
Times cited |
128 |
Open Access |
|
|
|
Notes |
|
Approved |
no |
|
|
Call Number |
UA @ lucian @ c:irua:9359 |
Serial |
3702 |
|
Permanent link to this record |
|
|
|
|
Author |
Michel, K.H.; Verberck, B.; Nikolaev, A.V. |
|
|
Title |
Anisotropic packing and one-dimensional fluctuations of C60 molecules in carbon nanotubes |
Type |
A1 Journal article |
|
Year |
2005 |
Publication |
Physical review letters |
Abbreviated Journal |
Phys Rev Lett |
|
|
Volume |
95 |
Issue |
18 |
Pages |
185506-185506,4 |
|
|
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
|
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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Address |
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Corporate Author |
|
Thesis |
|
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|
Publisher |
|
Place of Publication |
New York, N.Y. |
Editor |
|
|
|
Language |
|
Wos |
000232887400041 |
Publication Date |
2005-10-28 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0031-9007;1079-7114; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
8.462 |
Times cited |
40 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 8.462; 2005 IF: 7.489 |
|
|
Call Number |
UA @ lucian @ c:irua:94717 |
Serial |
127 |
|
Permanent link to this record |
|
|
|
|
Author |
Bussmann-Holder, A.; Michel, K.H. |
|
|
Title |
Bond geometry and phase transition mechanism of H-bonded ferroelectricity |
Type |
A1 Journal article |
|
Year |
1998 |
Publication |
Physical review letters |
Abbreviated Journal |
Phys Rev Lett |
|
|
Volume |
80 |
Issue |
|
Pages |
2173-2176 |
|
|
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
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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 |
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 |
|
Pages |
3197-3200 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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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 |
000089807800033 |
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 |
|
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.; Copley, J.R.D.; Neumann, D.A. |
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Title |
Microscopic theory of orientational disorder and the orientational phase transition in solid C60 |
Type |
A1 Journal article |
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Year |
1992 |
Publication |
Physical review letters |
Abbreviated Journal |
Phys Rev Lett |
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Volume |
68 |
Issue |
19 |
Pages |
2929-2932 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
We have developed a microscopic theory which describes the orientational dynamics of C60 molecules in the face-centered-cubic phase of C60 fullerite. The molecular interaction potential and the crystal-field potential are formulated in terms of symmetry-adapted rotator functions. The phase transition to the Pa3BAR structure is driven by an active multipolar mode of T2g symmetry belonging to the l = 10 manifold. The Birman criterion is satisfied. The transition is found to be of first order. |
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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 |
A1992HT64800019 |
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; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
7.512 |
Times cited |
94 |
Open Access |
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Notes |
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Approved |
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Call Number |
UA @ lucian @ c:irua:95492 |
Serial |
2032 |
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Permanent link to this record |
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Author |
Bussmann-Holder, A.; Dalal, N.; Michel, K.H. |
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Title |
Polarizability induced cooperative proton ordering, coexistence of order/disorder and displacive dynamics and isotope effects in hydrogen-bonded systems |
Type |
A1 Journal article |
|
Year |
2000 |
Publication |
The journal of physics and chemistry of solids
T2 – Williamsburg Workshop on Ferroelectrics 99, JAN 31-FEB 03, 1999, WILLIAMSBURG, VIRGINIA |
Abbreviated Journal |
J Phys Chem Solids |
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Volume |
61 |
Issue |
2 |
Pages |
271-274 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Despite the general belief that hydrogen-bonded ferro- and antiferroelectrics undergo a pure order/disorder transition at the structural instability, new NMR data and a new theoretical concept yield convincing evidence that a pronounced displacive component is present in these systems, which modifies substantially the temperature dependencies of the tunnel and lattice mode frequencies. The experiments and their interpretation are presented. (C) 1999 Elsevier Science Ltd. All rights reserved. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
Pergamon-elsevier science ltd |
Place of Publication |
Oxford |
Editor |
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Language |
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Wos |
000084147000020 |
Publication Date |
2002-07-25 |
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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 |
0022-3697; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.059 |
Times cited |
8 |
Open Access |
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Notes |
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Approved |
Most recent IF: 2.059; 2000 IF: 1.003 |
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Call Number |
UA @ lucian @ c:irua:103469 |
Serial |
2660 |
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Permanent link to this record |
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Author |
Nikolaev, A.V.; Prassides, K.; Michel, K.H. |
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Title |
Charge transfer and polymer phases in AC60 (A=K, Rb, Cs) fullerides |
Type |
A1 Journal article |
|
Year |
1998 |
Publication |
The journal of chemical physics |
Abbreviated Journal |
J Chem Phys |
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Volume |
108 |
Issue |
|
Pages |
4912-4923 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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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 |
000072588400025 |
Publication Date |
2002-07-26 |
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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 |
0021-9606; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.965 |
Times cited |
14 |
Open Access |
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Notes |
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Approved |
Most recent IF: 2.965; 1998 IF: 3.147 |
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Call Number |
UA @ lucian @ c:irua:23985 |
Serial |
338 |
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Permanent link to this record |
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Author |
Lamoen, D.; Michel, K.H. |
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Title |
Crystal field, orientational order, and lattice contraction in solid C60 |
Type |
A1 Journal article |
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Year |
1994 |
Publication |
The journal of chemical physics |
Abbreviated Journal |
J Chem Phys |
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Volume |
101 |
Issue |
|
Pages |
1435-1443 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
A model of the intermolecular potential in solid C-60, which is based on Born-Mayer repulsions, van der Waals attractions, and electrostatic multipoles, is presented. The potential is expanded in terms of multipolar rotator functions. The orientation-orientation interaction and the crystal field are calculated. The orientational phase transition to the Pa3 phase is studied with the methods of statistical mechanics. The discontinuity of the order parameter at the transition and the temperature evolution of the order parameter are calculated. The lattice contraction at the phase transition is evaluated. The influence of the lattice contraction on the crystal field and on the orientational order is studied. |
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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 |
A1994NW97900058 |
Publication Date |
2002-07-26 |
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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 |
0021-9606; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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|
Impact Factor |
2.952 |
Times cited |
39 |
Open Access |
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Notes |
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Approved |
CHEMISTRY, PHYSICAL 54/144 Q2 # PHYSICS, ATOMIC, MOLECULAR & CHEMICAL 9/35 Q2 # |
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Call Number |
UA @ lucian @ c:irua:9361 |
Serial |
554 |
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Permanent link to this record |