| Records |
| Author |
Verberck, B.; Nikolaev, A.V.; Michel, K.H. |
| Title |
Theoretical model for the structural phase transition and the metal-insulator transition in polymerized KC60 |
Type |
A1 Journal article |
| Year |
2004 |
Publication |
Fullerenes, nanotubes, and carbon nanostructures
T2 – 6th Biennial International Workshop on Fullerenes and Atomic Clusters, JUN 30-JUL 04, 2003, St Petersburg, RUSSIA |
Abbreviated Journal |
Fuller Nanotub Car N |
| Volume |
12 |
Issue |
1-2 |
Pages |
243-252 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
| Abstract |
The recently discovered structural phase transition in Polymerized KC60 at about 50K leads to a doubling of the unit cell volume and is accompanied by a 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 orientational charge density waves along the polymer chains and correlated displacements of the K+ ions. The presented model can also account for the metal-insulator transition. The effect is specific for the space group Pmnn of KC60 and is absent in both Rb- and CsC60 (space group 12/m), in agreement with the present experimental knowledge of these compounds. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
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Editor |
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| Language |
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Wos |
000220551600040 |
Publication Date |
2004-03-15 |
| Series Editor |
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Series Title |
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Abbreviated Series Title |
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| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1536-383X;1536-4046; |
ISBN |
|
Additional Links |
UA library record; WoS full record |
| Impact Factor |
1.35 |
Times cited |
|
Open Access |
|
| Notes |
|
Approved  |
Most recent IF: 1.35; 2004 IF: 1.117 |
| Call Number |
UA @ lucian @ c:irua:103259 |
Serial |
3607 |
| Permanent link to this record |
| |
|
| |
| Author |
Nikolaev, A.V.; Michel, K.H. |
| Title |
Elusive s-f intrasite interactions and double exchange in solids: ferromagnetic versus nonmagnetic ground state |
Type |
A1 Journal article |
| Year |
2009 |
Publication |
Journal of experimental and theoretical physics |
Abbreviated Journal |
J Exp Theor Phys+ |
| Volume |
109 |
Issue |
2 |
Pages |
286-292 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
From the theory of many-electron states in atoms, we know that there exists a strong Coulomb repulsion, which results in the electronic term structure of atoms and is responsible for Hunds rules. By expanding the Coulomb on-site repulsion into a multipolar series, we derive this interaction and show that it is also present in solids as a correlation effect, which means that the interaction requires a multideterminant version of the Hartree-Fock method. Of particular interest is the case where this interaction couples states of localized ( f) and delocalized ( s) electrons. We show that the interaction is bilinear in the creation/annihilation operators for localized electrons and bilinear in the operators for conduction electrons. To study the coupling, we consider a simple model in the framework of an effective limited configuration interaction method with one localized f-electron and one itinerant s-electron per crystal site. The on-site multipole interaction between the f- and s-electrons is explicitly taken into account. It is shown that depending on the low-lying excitation spectrum imposed by the crystal electric field, the model can lead not only to ferromagnetism but also to a nonmagnetic state. The model is relevant for solids with localized and itinerant electron states. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
Woodbury, N.Y. |
Editor |
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| Language |
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Wos |
000270506500014 |
Publication Date |
2009-09-18 |
| Series Editor |
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Series Title |
|
Abbreviated Series Title |
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| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1063-7761;1090-6509; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
1.196 |
Times cited |
3 |
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 1.196; 2009 IF: 0.871 |
| Call Number |
UA @ lucian @ c:irua:79163 |
Serial |
1027 |
| 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) |
| Abstract |
|
| 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 |
000188940800019 |
Publication Date |
2004-05-19 |
| Series Editor |
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Series Title |
|
Abbreviated Series Title |
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| 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 |
| |
|
| |
| 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 |
Bussmann-Holder, A.; Michel, K.H. |
| Title |
The isotope effect in hydrogen-bonded systems |
Type |
A1 Journal article |
| 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 |
| Volume |
12 |
Issue |
29-31 |
Pages |
3406-3408 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| 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. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
Singapore |
Editor |
|
| Language |
|
Wos |
000079114500104 |
Publication Date |
2003-10-01 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0217-9792;1793-6578; |
ISBN |
|
Additional Links |
UA library record; WoS full record |
| Impact Factor |
0.736 |
Times cited |
|
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 0.736; 1998 IF: 0.987 |
| Call Number |
UA @ lucian @ c:irua:102920 |
Serial |
3589 |
| Permanent link to this record |
| |
|
| |
| Author |
Copley, J.R.D.; Michel, K.H. |
| Title |
Neutron and X-ray scattering cross sections of orientationally disordered solid C60 |
Type |
A1 Journal article |
| Year |
1993 |
Publication |
Journal Of Physics-Condensed Matter |
Abbreviated Journal |
J Phys-Condens Mat |
| Volume |
5 |
Issue |
|
Pages |
4353-4370 |
| Keywords |
A1 Journal article; Electron Microscopy for Materials Science (EMAT); |
| 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 |
London |
Editor |
|
| Language |
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Wos |
A1993LK74100008 |
Publication Date |
0000-00-00 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0953-8984 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
2.346 |
Times cited |
34 |
Open Access |
|
| Notes |
|
Approved |
MATERIALS SCIENCE, MULTIDISCIPLINARY 96/271 Q2 # |
| Call Number |
UA @ lucian @ c:irua:5778 |
Serial |
2297 |
| Permanent link to this record |
| |
|
| |
| Author |
Copley, J.R.D.; Michel, K.H. |
| Title |
Neutron and X-ray-scattering cross sections of orientationally disordered solid C60 |
Type |
A1 Journal article |
| Year |
1993 |
Publication |
Journal of physics : condensed matter |
Abbreviated Journal |
J Phys-Condens Mat |
| Volume |
5 |
Issue |
26 |
Pages |
4353-4370 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
Differential cross sections for neutron and x-ray scattering have been derived for the orientationally disordered phase of solid C60. Interaction centres are placed at nuclei and at the centres of interatomic bonds. Bragg and diffuse scattering cross sections, for single crystals and for powders, are formulated using symmetry-adapted rotator functions. Thermal averages are calculated taking account of crystal field effects. Thermally averaged orientational distribution functions have also been calculated. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
London |
Editor |
|
| Language |
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Wos |
A1993LK74100008 |
Publication Date |
2002-08-25 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0953-8984;1361-648X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
2.346 |
Times cited |
34 |
Open Access |
|
| Notes |
|
Approved |
MATERIALS SCIENCE, MULTIDISCIPLINARY 96/271 Q2 # |
| Call Number |
UA @ lucian @ c:irua:102972 |
Serial |
2298 |
| Permanent link to this record |
| |
|
| |
| Author |
Michel, K.H. |
| Title |
Sequence of orientational phase transitions in solid C60 |
Type |
A1 Journal article |
| Year |
1992 |
Publication |
Chemical physics letters |
Abbreviated Journal |
Chem Phys Lett |
| Volume |
193 |
Issue |
|
Pages |
478-480 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
|
| 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 |
A1992HZ32900006 |
Publication Date |
2002-07-25 |
| Series Editor |
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Series Title |
|
Abbreviated Series Title |
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| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0009-2614; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
1.897 |
Times cited |
14 |
Open Access |
|
| Notes |
|
Approved |
MATERIALS SCIENCE, MULTIDISCIPLINARY 96/271 Q2 # |
| Call Number |
UA @ lucian @ c:irua:2971 |
Serial |
2985 |
| Permanent link to this record |
| |
|
| |
| Author |
Michel, K.H.; Copley, J.R.D. |
| Title |
Orientation fluctuations, diffuse scattering and orientational order in solid C60 |
Type |
H3 Book chapter |
| Year |
1996 |
Publication |
|
Abbreviated Journal |
|
| Volume |
|
Issue |
|
Pages |
381-384 |
| Keywords |
H3 Book chapter; Condensed Matter Theory (CMT) |
| Abstract |
|
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
World Scientific |
Place of Publication |
Singapore |
Editor |
|
| Language |
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Wos |
|
Publication Date |
0000-00-00 |
| Series Editor |
|
Series Title |
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Abbreviated Series Title |
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| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
|
ISBN |
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Additional Links |
UA library record |
| Impact Factor |
|
Times cited |
|
Open Access |
|
| Notes |
|
Approved |
COMPUTER SCIENCE, INTERDISCIPLINARY 11/104 Q1 # PHYSICS, MATHEMATICAL 1/53 Q1 # |
| Call Number |
UA @ lucian @ c:irua:16358 |
Serial |
2512 |
| Permanent link to this record |
| |
|
| |
| Author |
Lamoen, D.; Michel, K.H. |
| Title |
Crystal field, orientational order, and lattice contraction in solid C60 |
Type |
A1 Journal article |
| Year |
1994 |
Publication |
The journal of chemical physics |
Abbreviated Journal |
J Chem Phys |
| Volume |
101 |
Issue |
|
Pages |
1435-1443 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| 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. |
| 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 |
|
| Language |
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Wos |
A1994NW97900058 |
Publication Date |
2002-07-26 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0021-9606; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
2.952 |
Times cited |
39 |
Open Access |
|
| Notes |
|
Approved |
CHEMISTRY, PHYSICAL 54/144 Q2 # PHYSICS, ATOMIC, MOLECULAR & CHEMICAL 9/35 Q2 # |
| Call Number |
UA @ lucian @ c:irua:9361 |
Serial |
554 |
| 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. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
Copenhagen |
Editor |
|
| 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 |
| |
|
| |
| Author |
Michel, K.H.; Copley, J.R.D.; Neumann, D.A. |
| Title |
Microscopic theory of orientational disorder and the orientational phase transition in solid C60 |
Type |
A1 Journal article |
| Year |
1992 |
Publication |
Physical review letters |
Abbreviated Journal |
Phys Rev Lett |
| Volume |
68 |
Issue |
19 |
Pages |
2929-2932 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| 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. |
| 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 |
|
| Language |
|
Wos |
A1992HT64800019 |
Publication Date |
2002-07-27 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0031-9007; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
7.512 |
Times cited |
94 |
Open Access |
|
| Notes |
|
Approved |
|
| Call Number |
UA @ lucian @ c:irua:95492 |
Serial |
2032 |
| Permanent link to this record |
| |
|
| |
| Author |
Lamoen, D.; Michel, K.H. |
| Title |
Molecular structure, crystal field and orientational order in solid C60 |
Type |
H1 Book chapter |
| Year |
1994 |
Publication |
|
Abbreviated Journal |
|
| Volume |
|
Issue |
|
Pages |
183-202 |
| Keywords |
H1 Book chapter; Condensed Matter Theory (CMT) |
| Abstract |
|
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
s.l. |
Editor |
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| Language |
|
Wos |
A1994BE86T00011 |
Publication Date |
0000-00-00 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
|
ISBN |
0-7923-3109-5 |
Additional Links |
UA library record; WoS full record; |
| Impact Factor |
|
Times cited |
|
Open Access |
|
| Notes |
|
Approved |
|
| Call Number |
UA @ lucian @ c:irua:9355 |
Serial |
2186 |
| Permanent link to this record |
