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Records |
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Author |
Verberck, B.; Michel, K.H. |
![find record details (via OpenURL) openurl](img/xref.gif)
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Title |
Nanotube field of C60 molecules in carbon nanotubes: atomistic versus continuous approach |
Type |
A1 Journal article |
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Year |
2006 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
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Volume |
74 |
Issue |
4 |
Pages |
045421,1-14 |
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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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Publisher |
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Place of Publication |
Lancaster, Pa |
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Wos |
000239426800113 |
Publication Date |
2006-07-22 |
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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 |
1098-0121;1550-235X; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.836 |
Times cited |
31 |
Open Access |
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Notes ![sorted by Notes field, ascending order (up)](img/sort_asc.gif) |
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Approved |
Most recent IF: 3.836; 2006 IF: 3.107 |
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Call Number |
UA @ lucian @ c:irua:60090 |
Serial |
2281 |
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Permanent link to this record |
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Author |
Verberck, B.; Michel, K.H. |
![find record details (via OpenURL) openurl](img/xref.gif)
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Title |
Nanotube field of C60 and C70 molecules in carbon nanotubes |
Type |
A1 Journal article |
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Year |
2007 |
Publication |
International journal of quantum chemistry |
Abbreviated Journal |
Int J Quantum Chem |
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Volume |
107 |
Issue |
13 |
Pages |
2294-2319 |
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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 |
000249459800002 |
Publication Date |
2007-02-20 |
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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 |
0020-7608;1097-461X; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.92 |
Times cited |
6 |
Open Access |
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Notes ![sorted by Notes field, ascending order (up)](img/sort_asc.gif) |
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Approved |
Most recent IF: 2.92; 2007 IF: 1.368 |
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Call Number |
UA @ lucian @ c:irua:65785 |
Serial |
2282 |
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Author |
Copley, J.R.D.; Michel, K.H. |
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Title |
Neutron and X-ray scattering cross sections of orientationally disordered solid C60 |
Type |
A1 Journal article |
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Year |
1993 |
Publication |
Journal Of Physics-Condensed Matter |
Abbreviated Journal |
J Phys-Condens Mat |
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Volume |
5 |
Issue |
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Pages |
4353-4370 |
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Keywords |
A1 Journal article; Electron Microscopy for Materials Science (EMAT); |
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Abstract |
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Place of Publication |
London |
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Wos |
A1993LK74100008 |
Publication Date |
0000-00-00 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0953-8984 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.346 |
Times cited |
34 |
Open Access |
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Notes ![sorted by Notes field, ascending order (up)](img/sort_asc.gif) |
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Approved |
MATERIALS SCIENCE, MULTIDISCIPLINARY 96/271 Q2 # |
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Call Number |
UA @ lucian @ c:irua:5778 |
Serial |
2297 |
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Permanent link to this record |
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Author |
Copley, J.R.D.; Michel, K.H. |
![goto web page (via DOI) doi](http://nano.uantwerpen.be/nanorefs/img/doi.gif)
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Title |
Neutron and X-ray-scattering cross sections of orientationally disordered solid C60 |
Type |
A1 Journal article |
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Year |
1993 |
Publication |
Journal of physics : condensed matter |
Abbreviated Journal |
J Phys-Condens Mat |
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Volume |
5 |
Issue |
26 |
Pages |
4353-4370 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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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. |
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Corporate Author |
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Publisher |
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Place of Publication |
London |
Editor |
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Wos |
A1993LK74100008 |
Publication Date |
2002-08-25 |
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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 |
0953-8984;1361-648X; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.346 |
Times cited |
34 |
Open Access |
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Notes ![sorted by Notes field, ascending order (up)](img/sort_asc.gif) |
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Approved |
MATERIALS SCIENCE, MULTIDISCIPLINARY 96/271 Q2 # |
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Call Number |
UA @ lucian @ c:irua:102972 |
Serial |
2298 |
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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 |
Orientation fluctuations, diffuse scattering and orientational order in solid C60 |
Type |
H3 Book chapter |
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Year |
1996 |
Publication |
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Abbreviated Journal |
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Volume |
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Issue |
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Pages |
381-384 |
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Keywords |
H3 Book chapter; Condensed Matter Theory (CMT) |
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Abstract |
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Corporate Author |
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Publisher |
World Scientific |
Place of Publication |
Singapore |
Editor |
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Language |
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Wos |
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Publication Date |
0000-00-00 |
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Series Editor |
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Series Volume |
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Series Issue |
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Edition |
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ISBN |
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Additional Links |
UA library record |
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Impact Factor |
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Times cited |
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Notes ![sorted by Notes field, ascending order (up)](img/sort_asc.gif) |
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Approved |
COMPUTER SCIENCE, INTERDISCIPLINARY 11/104 Q1 # PHYSICS, MATHEMATICAL 1/53 Q1 # |
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Call Number |
UA @ lucian @ c:irua:16358 |
Serial |
2512 |
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Permanent link to this record |
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Author |
Verberck, B.; Nikolaev, A.V.; Michel, K.H. |
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Title |
Orientational charge density waves and the metal-insulator transition in polymerized KC60 |
Type |
A1 Journal article |
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Year |
2004 |
Publication |
AIP conference proceedings |
Abbreviated Journal |
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Volume |
723 |
Issue |
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Pages |
339-342 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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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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Publisher |
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Place of Publication |
New York |
Editor |
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Language |
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Wos |
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Publication Date |
0000-00-00 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0094-243x |
ISBN |
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Additional Links |
UA library record; WoS full record; |
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Impact Factor |
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Times cited |
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Open Access |
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Notes ![sorted by Notes field, ascending order (up)](img/sort_asc.gif) |
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Approved |
Most recent IF: NA |
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Call Number |
UA @ lucian @ c:irua:94831 |
Serial |
2513 |
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Permanent link to this record |
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Author |
Verberck, B.; Nikolaev, A.V.; Michel, K.H. |
![goto web page (via DOI) doi](http://nano.uantwerpen.be/nanorefs/img/doi.gif)
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Title |
Orientational charge density waves and the metal-insulator transition in polymerized KC60 |
Type |
A1 Journal article |
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Year |
2005 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
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Volume |
71 |
Issue |
16 |
Pages |
165117-11 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
A theoretical model is presented for the description of the metal-insulator transition which accompanies the structural phase transition at T approximate to 50 K in polymerized KC60. The model involves orientational charge density waves (along the C-60 polymer chains) which were introduced previously for a description of the structural phase transition. A satisfactory qualitative and quantitative understanding is obtained when the three-dimensionality of the crystal and the presence of the K+ counterions is properly taken into account. |
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Corporate Author |
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Place of Publication |
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Language |
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Wos |
000228763100035 |
Publication Date |
2005-04-27 |
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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 |
1098-0121;1550-235X; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.836 |
Times cited |
1 |
Open Access |
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Notes ![sorted by Notes field, ascending order (up)](img/sort_asc.gif) |
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Approved |
Most recent IF: 3.836; 2005 IF: 3.185 |
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Call Number |
UA @ lucian @ c:irua:104076 |
Serial |
2514 |
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Permanent link to this record |
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Author |
Nikolaev, A.V.; Michel, K.H.; Copley, J.R.D. |
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Title |
Orientational disorder and order in C60-fullerite and in MC60-alkali metal fullerides |
Type |
H3 Book chapter |
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Year |
1999 |
Publication |
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Abbreviated Journal |
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Volume |
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Issue |
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Pages |
183-214 |
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Keywords |
H3 Book chapter; 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 |
Plenum Press |
Place of Publication |
New York |
Editor |
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Language |
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Wos |
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Publication Date |
0000-00-00 |
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Series Editor |
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Abbreviated Series Title |
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Series Issue |
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Edition |
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ISSN |
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ISBN |
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Additional Links |
UA library record |
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Impact Factor |
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Times cited |
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Open Access |
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Notes ![sorted by Notes field, ascending order (up)](img/sort_asc.gif) |
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Approved |
Most recent IF: NA |
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Call Number |
UA @ lucian @ c:irua:28505 |
Serial |
2515 |
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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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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Berlin |
Editor |
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Language |
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Wos |
A1997XL52100005 |
Publication Date |
0000-00-00 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
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 ![sorted by Notes field, ascending order (up)](img/sort_asc.gif) |
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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 |
Michel, K.H.; Lamoen, D.; David, W.I.F. |
![find record details (via OpenURL) openurl](img/xref.gif)
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Title |
Orientational order and disorder in solid C60 : theory and diffraction experiments |
Type |
A1 Journal article |
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Year |
1995 |
Publication |
Acta crystallographica: section A: foundations of crystallography |
Abbreviated Journal |
Acta Crystallogr A |
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Volume |
51 |
Issue |
3 |
Pages |
365-374 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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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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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Copenhagen |
Editor |
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Language |
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Wos |
A1995RB59400018 |
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 |
0108-7673; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.307 |
Times cited |
14 |
Open Access |
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Notes ![sorted by Notes field, ascending order (up)](img/sort_asc.gif) |
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Approved |
CHEMISTRY, MULTIDISCIPLINARY 65/163 Q2 # CRYSTALLOGRAPHY 10/26 Q2 # |
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Call Number |
UA @ lucian @ c:irua:12189 |
Serial |
2518 |
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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 |
Phase transitions in AC60 (A=Rb, Cs) fullerides |
Type |
A3 Journal article |
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Year |
1997 |
Publication |
Recent advances in the chemistry and physics of fullerenes and related materials |
Abbreviated Journal |
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Volume |
5 |
Issue |
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Pages |
450-460 |
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Keywords |
A3 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 |
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Editor |
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Language |
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Wos |
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Publication Date |
0000-00-00 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
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ISBN |
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Additional Links |
UA library record |
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Impact Factor |
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Times cited |
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Open Access |
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Notes ![sorted by Notes field, ascending order (up)](img/sort_asc.gif) |
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Approved |
Most recent IF: NA |
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Call Number |
UA @ lucian @ c:irua:21182 |
Serial |
2596 |
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Permanent link to this record |
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Author |
Bussmann-Holder, A.; Dalal, N.; Michel, K.H. |
![goto web page (via DOI) doi](http://nano.uantwerpen.be/nanorefs/img/doi.gif)
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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 |
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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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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 ![sorted by Notes field, ascending order (up)](img/sort_asc.gif) |
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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 |
Bussmann-Holder, A.; Michel, K.H. |
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Title |
Proton tunneling and nonlinear polarizability effects in hydrogen-bonded ferroelectrics |
Type |
P1 Proceeding |
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Year |
1998 |
Publication |
AIP conference proceedings
T2 – 5th Williamsburg Workshop on 1st-Principles Calculations for, Ferroelectrics, FEB 01-04, 1998, WILLIAMSBURG, VA |
Abbreviated Journal |
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Volume |
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Issue |
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Pages |
202-206 |
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Keywords |
P1 Proceeding; Condensed Matter Theory (CMT) |
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Abstract |
Hydrogen-bonded ferroelectrics are modelled by a coupled spin/nonlinear lattice (polarizability) interaction Hamiltonian, where specifically the geometry of the hydrogen bond is included. The model leads to a structural phase transition and describes correctly the isotope effect due to the substitution H/D in hydrogen-bonded systems in terms of bond length changes. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
New York |
Editor |
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Language |
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Wos |
000075034000022 |
Publication Date |
0000-00-00 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
436 |
Edition |
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ISSN |
1-56396-730-8 |
ISBN |
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Additional Links |
UA library record; WoS full record; |
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Impact Factor |
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Times cited |
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Open Access |
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Notes ![sorted by Notes field, ascending order (up)](img/sort_asc.gif) |
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Approved |
Most recent IF: NA |
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Call Number |
UA @ lucian @ c:irua:104344 |
Serial |
2733 |
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Permanent link to this record |
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Author |
Nikolaev, A.V.; Michel, K.H. |
![find record details (via OpenURL) openurl](img/xref.gif)
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Title |
Quantum charge density fluctuations and the γ-α phase transition in Ce |
Type |
A1 Journal article |
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Year |
1999 |
Publication |
European physical journal : B : condensed matter and complex systems |
Abbreviated Journal |
Eur Phys J B |
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Volume |
9 |
Issue |
|
Pages |
619-634 |
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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 |
Berlin |
Editor |
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Language |
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Wos |
000081615500009 |
Publication Date |
2002-08-25 |
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Series Editor |
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Series Title |
|
Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
1434-6028; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
1.461 |
Times cited |
19 |
Open Access |
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|
Notes ![sorted by Notes field, ascending order (up)](img/sort_asc.gif) |
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Approved |
Most recent IF: 1.461; 1999 IF: 1.705 |
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|
Call Number |
UA @ lucian @ c:irua:28504 |
Serial |
2774 |
|
Permanent link to this record |
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Author |
Michel, K.H. |
![find record details (via OpenURL) openurl](img/xref.gif)
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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 |
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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 |
Amsterdam |
Editor |
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Language |
|
Wos |
A1992HZ32900006 |
Publication Date |
2002-07-25 |
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Series Editor |
|
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 |
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Notes ![sorted by Notes field, ascending order (up)](img/sort_asc.gif) |
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Approved |
MATERIALS SCIENCE, MULTIDISCIPLINARY 96/271 Q2 # |
|
|
Call Number |
UA @ lucian @ c:irua:2971 |
Serial |
2985 |
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Permanent link to this record |
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Author |
Nikolaev, A.V.; Michel, K.H. |
![goto web page (via DOI) doi](http://nano.uantwerpen.be/nanorefs/img/doi.gif)
|
|
Title |
Superexchange and electron correlations in alkali fullerides AC60, A=K, Rb, Cs |
Type |
A1 Journal article |
|
Year |
2005 |
Publication |
The journal of chemical physics |
Abbreviated Journal |
J Chem Phys |
|
|
Volume |
122 |
Issue |
6 |
Pages |
064310-64314 |
|
|
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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|
Abstract |
Superexchange interactions in alkali fullerides AC(60) are derived for C-60 molecular ions separated by interstitial alkali-metal ions. We use a multiconfiguration approach which comprises the lowest molecular orbital states of the C-60 molecule and the excited s and d states of the alkali-metal atom A. Interactions are described by the valence bond (Heitler-London) method for a complex (C-60 – A – C-60) – with two valence electrons. The electronic charge transfer between the alkali-metal atom and a neighboring C-60 molecule is not complete. The occupation probability of excited d and s states of the alkali atom is not negligible. In correspondence with the relative positions of the C-60 molecules and A atoms in the polymer crystal, we consider 180degrees and 90degrees (angle) superexchange pathways. For the former case the ground state is found to be a spin singlet separated from a triplet at similar to20 K. For T < 20 K there appear strong spin correlations for the 180degrees superexchange pathway. The results are related to spin lattice relaxation experiments on CsC60 in the polymerized and in the quenched cubic phase. (C) 2005 American Institute of Physics. |
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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 |
000226918100018 |
Publication Date |
2005-02-02 |
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Series Editor |
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Series Title |
|
Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
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|
ISSN |
0021-9606; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
2.965 |
Times cited |
11 |
Open Access |
|
|
|
Notes ![sorted by Notes field, ascending order (up)](img/sort_asc.gif) |
|
Approved |
Most recent IF: 2.965; 2005 IF: 3.138 |
|
|
Call Number |
UA @ lucian @ c:irua:102740 |
Serial |
3377 |
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Permanent link to this record |
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Author |
Michel, K.H.; Verberck, B.; Hulman, M.; Kuzmany, H.; Krause, M. |
![find record details (via OpenURL) openurl](img/xref.gif)
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Title |
Superposition of quantum and classical rotational motions in Sc2C2@C84 fullerite |
Type |
A1 Journal article |
|
Year |
2007 |
Publication |
The journal of chemical physics |
Abbreviated Journal |
J Chem Phys |
|
|
Volume |
126 |
Issue |
6 |
Pages |
064304,1-15 |
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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 |
000244250200008 |
Publication Date |
2007-02-09 |
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Series Editor |
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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 |
2.965 |
Times cited |
14 |
Open Access |
|
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|
Notes ![sorted by Notes field, ascending order (up)](img/sort_asc.gif) |
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Approved |
Most recent IF: 2.965; 2007 IF: 3.044 |
|
|
Call Number |
UA @ lucian @ c:irua:63628 |
Serial |
3381 |
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Permanent link to this record |
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Author |
Nikolaev, A.V.; Michel, K.H. |
![goto web page (via DOI) doi](http://nano.uantwerpen.be/nanorefs/img/doi.gif)
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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 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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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 |
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Editor |
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Language |
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Wos |
000185240100038 |
Publication Date |
2003-08-29 |
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Series Editor |
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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 |
15 |
Open Access |
|
|
|
Notes ![sorted by Notes field, ascending order (up)](img/sort_asc.gif) |
|
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.; Michel, K.H.; Nikolaev, A.V. |
![find record details (via OpenURL) openurl](img/xref.gif)
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|
Title |
The C60 molecules in (C60)N@SWCNT peapods: crystal field, intermolecular interactions and dynamics |
Type |
A1 Journal article |
|
Year |
2006 |
Publication |
Fullerenes, nanotubes, and carbon nanostructures |
Abbreviated Journal |
Fuller Nanotub Car N |
|
|
Volume |
14 |
Issue |
2/3 |
Pages |
171-178 |
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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 |
|
Place of Publication |
|
Editor |
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Language |
|
Wos |
000238762900006 |
Publication Date |
2006-06-08 |
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Series Editor |
|
Series Title |
|
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; WoS citing articles |
|
|
Impact Factor |
1.35 |
Times cited |
10 |
Open Access |
|
|
|
Notes ![sorted by Notes field, ascending order (up)](img/sort_asc.gif) |
|
Approved |
Most recent IF: 1.35; 2006 IF: 0.462 |
|
|
Call Number |
UA @ lucian @ c:irua:60025 |
Serial |
3518 |
|
Permanent link to this record |
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Author |
Bussmann-Holder, A.; Michel, K.H. |
![find record details (via OpenURL) openurl](img/xref.gif)
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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 |
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|
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. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
|
Place of Publication |
Singapore |
Editor |
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Language |
|
Wos |
000079114500104 |
Publication Date |
2003-10-01 |
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Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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|
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 ![sorted by Notes field, ascending order (up)](img/sort_asc.gif) |
|
Approved |
Most recent IF: 0.736; 1998 IF: 0.987 |
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|
Call Number |
UA @ lucian @ c:irua:102920 |
Serial |
3589 |
|
Permanent link to this record |
|
|
|
|
Author |
Verberck, B.; Nikolaev, A.V.; Michel, K.H. |
![find record details (via OpenURL) openurl](img/xref.gif)
|
|
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 |
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Volume |
12 |
Issue |
1-2 |
Pages |
243-252 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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|
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. |
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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 |
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Editor |
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Language |
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Wos |
000220551600040 |
Publication Date |
2004-03-15 |
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Series Editor |
|
Series Title |
|
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 |
|
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|
Notes ![sorted by Notes field, ascending order (up)](img/sort_asc.gif) |
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Approved |
Most recent IF: 1.35; 2004 IF: 1.117 |
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|
Call Number |
UA @ lucian @ c:irua:103259 |
Serial |
3607 |
|
Permanent link to this record |
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|
|
Author |
Verberck, B.; Nikolaev, A.V.; Michel, K.H. |
![goto web page (via DOI) doi](http://nano.uantwerpen.be/nanorefs/img/doi.gif)
|
|
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 |
|
|
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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|
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 |
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Place of Publication |
|
Editor |
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Language |
|
Wos |
000179286400135 |
Publication Date |
2002-10-30 |
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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 |
10 |
Open Access |
|
|
|
Notes ![sorted by Notes field, ascending order (up)](img/sort_asc.gif) |
|
Approved |
Most recent IF: 3.836; 2002 IF: NA |
|
|
Call Number |
UA @ lucian @ c:irua:94907 |
Serial |
3608 |
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Permanent link to this record |
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|
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Author |
Michel, K.H.; Verberck, B. |
![find record details (via OpenURL) openurl](img/xref.gif)
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|
Title |
Theoretical phonon dispersions in monolayers and multilayers of hexagonal boron-nitride |
Type |
A1 Journal article |
|
Year |
2009 |
Publication |
Physica status solidi: B: basic research |
Abbreviated Journal |
Phys Status Solidi B |
|
|
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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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Berlin |
Editor |
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Language |
|
Wos |
000272904100091 |
Publication Date |
2009-11-12 |
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Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0370-1972; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
1.674 |
Times cited |
10 |
Open Access |
|
|
|
Notes ![sorted by Notes field, ascending order (up)](img/sort_asc.gif) |
|
Approved |
Most recent IF: 1.674; 2009 IF: 1.150 |
|
|
Call Number |
UA @ lucian @ c:irua:80673 |
Serial |
3609 |
|
Permanent link to this record |
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|
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Author |
Michel, K.H.; Nikolaev, A.V.; Verberck, B. |
|
|
Title |
Theory of crystal structures of polymerized C60-fullerite and fullerides AC60, A=K, Rb, Cs |
Type |
H1 Book chapter |
|
Year |
2001 |
Publication |
|
Abbreviated Journal |
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Volume |
|
Issue |
|
Pages |
|
|
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Keywords |
H1 Book chapter; 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 |
s.l. |
Editor |
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Language |
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Wos |
|
Publication Date |
0000-00-00 |
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Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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Series Volume |
462-465 |
Series Issue |
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Edition |
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ISSN |
|
ISBN |
|
Additional Links |
UA library record; WoS full record; |
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Impact Factor |
|
Times cited |
|
Open Access |
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|
Notes ![sorted by Notes field, ascending order (up)](img/sort_asc.gif) |
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Approved |
Most recent IF: NA |
|
|
Call Number |
UA @ lucian @ c:irua:36883 |
Serial |
3614 |
|
Permanent link to this record |
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|
|
Author |
Michel, K.H.; Nikolaev, A.V. |
![goto web page (via DOI) doi](http://nano.uantwerpen.be/nanorefs/img/doi.gif)
|
|
Title |
Theory of distinct crystal structures of polymerized fullerides AC60, A=K, Rb, Cs: the specific role of alkalis |
Type |
A1 Journal article |
|
Year |
2000 |
Publication |
Physical review letters |
Abbreviated Journal |
Phys Rev Lett |
|
|
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 |
|
Place of Publication |
New York, N.Y. |
Editor |
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Language |
|
Wos |
000089807800033 |
Publication Date |
2002-07-27 |
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Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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|
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 |
16 |
Open Access |
|
|
|
Notes ![sorted by Notes field, ascending order (up)](img/sort_asc.gif) |
|
Approved |
Most recent IF: 8.462; 2000 IF: 6.462 |
|
|
Call Number |
UA @ lucian @ c:irua:34339 |
Serial |
3615 |
|
Permanent link to this record |
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|
|
|
Author |
Michel, K.H.; Verberck, B. |
![goto web page (via DOI) doi](http://nano.uantwerpen.be/nanorefs/img/doi.gif)
|
|
Title |
Theory of elastic and piezoelectric effects in two-dimensional hexagonal boron nitride |
Type |
A1 Journal article |
|
Year |
2009 |
Publication |
Physical review : B : solid state |
Abbreviated Journal |
Phys Rev B |
|
|
Volume |
80 |
Issue |
22 |
Pages |
224301,1-224301,10 |
|
|
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 Ewalds method the ion-ion force constants, we derive the dynamical matrix for a monolayer crystal of hexagonal boron nitride (h-BN). The phonon dispersion relations are calculated. The interplay between valence and Coulomb forces is discussed. It is shown by analytical methods that the longitudinal and the transverse optical (LO and TO) phonon branches for in-plane motion are degenerate at the Γ point of the Brillouin zone. Away from Γ, the LO branch exhibits pronounced overbending. It is found that the nonanalytic Coulomb contribution to the dynamical matrix causes a linear increase of the LO branch with increasing wave vector starting at Γ. This effect is general for two-dimensional (2D) ionic crystals. Performing a long-wavelength expansion of the dynamical matrix, we use Borns perturbation method to calculate the elastic constants (tension coefficients). Since the crystal is noncentrosymmetric, internal displacements due to relative shifts between the two sublattices (B and N) contribute to the elastic constants. These internal displacements are responsible for piezoelectric and dielectric phenomena. The piezoelectric stress constant and the dielectric susceptibility of 2D h-BN are calculated. |
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Publisher |
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Place of Publication |
Lancaster, Pa |
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Wos |
000273228500045 |
Publication Date |
2009-12-21 |
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Series Issue |
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Edition |
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ISSN |
1098-0121;1550-235X; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.836 |
Times cited |
96 |
Open Access |
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Notes ![sorted by Notes field, ascending order (up)](img/sort_asc.gif) |
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Approved |
Most recent IF: 3.836; 2009 IF: 3.475 |
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Call Number |
UA @ lucian @ c:irua:80576 |
Serial |
3616 |
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Permanent link to this record |
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Author |
Michel, K.H.; Verberck, B. |
![find record details (via OpenURL) openurl](img/xref.gif)
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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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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 ![sorted by Notes field, ascending order (up)](img/sort_asc.gif) |
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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.; Verberck, B. |
![goto web page (via DOI) doi](http://nano.uantwerpen.be/nanorefs/img/doi.gif)
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Title |
Theory of the evolution of phonon spectra and elastic constants from graphene to graphite |
Type |
A1 Journal article |
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Year |
2008 |
Publication |
Physical review : B : solid state |
Abbreviated Journal |
Phys Rev B |
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Volume |
78 |
Issue |
8 |
Pages |
085424,1-085424,17 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
We present a unified theory of the phonon dispersions and elastic properties of graphene, graphite, and graphene multilayer systems. Starting from a fifth-nearest-neighbor force-constant model derived from full in-plane phonon dispersions of graphite [Mohr et al., Phys. Rev. B 76, 035439 (2007)], we use Born's long-wave method to calculate the tension and bending coefficients of graphene. Extending the model by interplanar interactions, we study the phonon dispersions and the elastic constants of graphite, and the phonon spectra of graphene multilayers. We find that the inner displacement terms due to sublattice shifts between inequivalent C atoms are quantitatively important in determining the elastomechanical properties of graphene and of graphite. The overall agreement between theory and experiment is very satisfactory. We investigate the evolution from graphene to graphite by studying the increase in the rigid plane optical mode as a function of the number of layers N. At N=10 the graphite value B2g1127 cm−1 is attained within a few percent. |
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Corporate Author |
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Place of Publication |
Lancaster, Pa |
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Wos |
000259406900106 |
Publication Date |
2008-08-21 |
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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 |
1098-0121;1550-235X; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.836 |
Times cited |
72 |
Open Access |
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Notes ![sorted by Notes field, ascending order (up)](img/sort_asc.gif) |
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Approved |
Most recent IF: 3.836; 2008 IF: 3.322 |
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Call Number |
UA @ lucian @ c:irua:76527 |
Serial |
3622 |
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Permanent link to this record |
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Author |
Lynden-Bell, R.M.; Michel, K.H. |
![goto web page (via DOI) doi](http://nano.uantwerpen.be/nanorefs/img/doi.gif)
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Title |
Translation-rotation coupling, phase transitions and elastic phenomena in orientationally disordered crystals |
Type |
A1 Journal article |
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Year |
1994 |
Publication |
Reviews of modern physics |
Abbreviated Journal |
Rev Mod Phys |
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Volume |
66 |
Issue |
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Pages |
721-762 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Place of Publication |
New York |
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Wos |
A1994PG73600003 |
Publication Date |
2002-09-05 |
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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 |
0034-6861;1539-0756; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
29.604 |
Times cited |
128 |
Open Access |
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Notes ![sorted by Notes field, ascending order (up)](img/sort_asc.gif) |
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Approved |
no |
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Call Number |
UA @ lucian @ c:irua:9359 |
Serial |
3702 |
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Permanent link to this record |
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Author |
Nikolaev, A.V.; Michel, K.H. |
![find record details (via OpenURL) openurl](img/xref.gif)
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Title |
Elusive s-f intrasite interactions and double exchange in solids: ferromagnetic versus nonmagnetic ground state |
Type |
A1 Journal article |
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Year |
2009 |
Publication |
Journal of experimental and theoretical physics |
Abbreviated Journal |
J Exp Theor Phys+ |
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Volume |
109 |
Issue |
2 |
Pages |
286-292 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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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. |
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Place of Publication |
Woodbury, N.Y. |
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Wos |
000270506500014 |
Publication Date |
2009-09-18 |
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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 |
1063-7761;1090-6509; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
1.196 |
Times cited |
3 |
Open Access |
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Notes ![sorted by Notes field, ascending order (up)](img/sort_asc.gif) |
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Approved |
Most recent IF: 1.196; 2009 IF: 0.871 |
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Call Number |
UA @ lucian @ c:irua:79163 |
Serial |
1027 |
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Permanent link to this record |