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Records |
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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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Publisher |
World Scientific |
Place of Publication |
Singapore |
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0000-00-00 |
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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 |
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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Publisher |
Plenum Press |
Place of Publication |
New York |
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Wos |
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Publication Date |
0000-00-00 |
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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 |
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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 |
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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Publication Date |
0000-00-00 |
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Series Volume |
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Series Issue |
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Edition |
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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 |
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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 |
Nikolaev, A.V.; Michel, K.H. |
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Title |
Ab initio approach to superexchange interactions in alkali doped fullerides AC60 |
Type |
P1 Proceeding |
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Year |
2004 |
Publication |
AIP conference proceedings
T2 – 18th International Winterschool/Euroconference on Electronic Properties, of Novel Materials, MAR 06-JUN 13, 2004, Kirchberg, AUSTRIA |
Abbreviated Journal |
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Volume |
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Issue |
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Pages |
393-396 |
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Keywords |
P1 Proceeding; Condensed Matter Theory (CMT) |
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Abstract |
The superexchange interactions between the fullerenes arise as a result of the electron transfer from the C-60 molecule to the alkali atom and back. We present a scheme, which is a configuration interaction approach based on the valence bond (Heitler-London) method. The effect of superexchange is described together with chemical bonding by constructing and solving a secular equation, rather than by using a perturbation treatment. We have considered 180degrees and 90degrees superexchange for the C-60 Cs-C-60 pathways. The calculations account for unusual electronic properties of polymer orthorhombic and quenched cubic phases of CsC60: two lines in nuclear magnetic resonance experiments, the development of a spin-singlet ground state and a decrease of magnetic susceptibility as T-->0. |
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Place of Publication |
New York |
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Wos |
000224699400085 |
Publication Date |
2004-11-11 |
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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 |
723 |
Series Issue |
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Edition |
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ISSN |
0-7354-0204-3 |
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 |
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Open Access |
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Notes |
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Approved |
Most recent IF: NA |
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Call Number |
UA @ lucian @ c:irua:103752 |
Serial |
27 |
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Permanent link to this record |
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Author |
Verberck, B.; Michel, K.H. |
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Title |
Anisotropic packing of C-70 molecules in carbon nanotubes |
Type |
A1 Journal article |
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Year |
2007 |
Publication |
Physica status solidi B-basic solid state physics |
Abbreviated Journal |
Phys Status Solidi B |
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Volume |
244 |
Issue |
11 |
Pages |
4279-4282 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Wos |
000251355800092 |
Publication Date |
2007-10-19 |
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Series Editor |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0370-1972;1521-3951; |
ISBN |
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Additional Links |
UA library record; WoS full record |
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Impact Factor |
1.674 |
Times cited |
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Open Access |
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Notes |
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Approved |
Most recent IF: 1.674; 2007 IF: 1.071 |
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Call Number |
UA @ lucian @ c:irua:67350 |
Serial |
128 |
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Permanent link to this record |
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Author |
Michel, K.H.; Verberck, B.; Nikolaev, A. |
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Title |
Mercator maps of orientations of a C60 molecule in single-walled nanotubes with distinct radii |
Type |
A1 Journal article |
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Year |
2005 |
Publication |
AIP conference proceedings |
Abbreviated Journal |
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Volume |
786 |
Issue |
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Pages |
69-72 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
We study the confinement of a C-60 molecule encapsulated in a cylindrical nanotube as a function of the tube radius. Drawing the Mercator maps of the potential, we find two distinct molecular orientations; for tubes with small radii, R-T less than or similar to 7 angstrom, a fivefold axis of the molecule coincides with the tube long axis, for larger radii, R-T less than or similar to 8 angstrom, a threefold axis of the molecule coincides with the tube long axis. These different orientations are caused by the relative importance of the repulsive and the attractive parts of the van der Waals potentials of the molecule with the tube wall for small and large tubes respectively. Experimental evidence is provided by the apparent splitting of A(g) modes of the C-60 molecule in resonant Raman scattering. |
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Publisher |
Amer inst physics |
Place of Publication |
Melville |
Editor |
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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 |
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Approved |
Most recent IF: NA |
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Call Number |
UA @ lucian @ c:irua:94738 |
Serial |
1993 |
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Permanent link to this record |
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Author |
Lamoen, D.; Michel, K.H. |
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Title |
Molecular structure, crystal field and orientational order in solid C60 |
Type |
H1 Book chapter |
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Year |
1994 |
Publication |
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Abbreviated Journal |
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Volume |
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Issue |
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Pages |
183-202 |
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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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Place of Publication |
s.l. |
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Language |
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Wos |
A1994BE86T00011 |
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 |
0-7923-3109-5 |
Additional Links |
UA library record; WoS full record; |
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Impact Factor |
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Times cited |
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Open Access |
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Notes |
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Approved |
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Call Number |
UA @ lucian @ c:irua:9355 |
Serial |
2186 |
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Permanent link to this record |
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Author |
Nikolaev, A.V.; Michel, K.H. |
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Title |
Molecular terms and optical transitions of C60n+/- molecular ions |
Type |
P1 Proceeding |
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Year |
2002 |
Publication |
AIP conference proceedings
T2 – 16th International Winterschool on Electronic Properties of Novel, Materials, MAR 02-09, 2002, KIRCHBERG, AUSTRIA |
Abbreviated Journal |
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Volume |
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Issue |
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Pages |
417-420 |
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Keywords |
P1 Proceeding; Condensed Matter Theory (CMT) |
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Abstract |
We have studied the molecular energy terms of the hole configurations (h(u)(+))(m), m=2,3,4,5 of C-60(m+) cations and the electronic configurations (t(1u))(n) n=2,3,4, as well as (t(1u))(n-1)t(1g) of the C-60(n-) anions. The lowest terms (within an energy span of 0.03 eV) for C-60(2+) are three triplets T-3(1g), (3)G(g), T-3(2g) and for C-60(3+) are three quartets T-4(1u), (4)G(u), T-4(2u), which favor Jahn-Teller distortions. For the ground state of C-60(2-) we find a triplet T-3(1g) in agreement with Hund's rules. Our method takes into account intramolecular direct and exchange multipolar Coulomb interactions. |
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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 |
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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 |
633 |
Series Issue |
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Edition |
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ISSN |
0-7354-0088-1 |
ISBN |
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Additional Links |
UA library record; WoS full record; |
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Impact Factor |
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Times cited |
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Open Access |
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Notes |
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Approved |
Most recent IF: NA |
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Call Number |
UA @ lucian @ c:irua:103905 |
Serial |
2187 |
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Permanent link to this record |
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Author |
Copley, J.R.D.; Michel, K.H. |
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Title |
Multiple orientational order parameters in solid C60 |
Type |
A1 Journal article |
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Year |
1997 |
Publication |
Physica: B : condensed matter
T2 – International Conference on Neutron Scattering, AUG 17-21, 1997, TORONTO, CANADA |
Abbreviated Journal |
Physica B |
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Volume |
241 |
Issue |
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Pages |
454-455 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
The transition Fm (3) over bar m -->Pa (3) over bar in solid C-60 is driven by the condensation of orientational modes belonging to X-5(+) irreducible representations (irreps) of Fm (3) over bar m. Taking into account irreps up to the manifold l = 12, we have studied the primary and secondary orientational order parameters loops). We have numerically solved the coupled molecular field equations for these oops and calculated the temperature dependence of Bragg reflection intensities. (C) 1998 Elsevier Science B.V. All rights reserved. |
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Corporate Author |
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Publisher |
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Place of Publication |
Amsterdam |
Editor |
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Language |
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Wos |
000074062600130 |
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 |
0921-4526; |
ISBN |
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Additional Links |
UA library record; WoS full record |
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Impact Factor |
1.386 |
Times cited |
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Open Access |
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Notes |
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Approved |
Most recent IF: 1.386; 1997 IF: 0.991 |
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Call Number |
UA @ lucian @ c:irua:104360 |
Serial |
2228 |
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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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Place of Publication |
New York |
Editor |
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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 |
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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 |
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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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 |
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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 |
Bussmann-Holder, A.; Michel, K.H. |
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Title |
The isotope effect in hydrogen-bonded systems |
Type |
A1 Journal article |
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Year |
1998 |
Publication |
International journal of modern physics: B: condensed matter physics, statistical physics, applied physics
T2 – 1st International Conference on New Theories, Discoveries, and, Applications of Superconductors and Related Materials (New3SC-1), FEB 19-24, 19 |
Abbreviated Journal |
Int J Mod Phys B |
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Volume |
12 |
Issue |
29-31 |
Pages |
3406-3408 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
The giant isotope effect on the ferro- and antiferroelectric transition temperature upon deuteration of hydrogen-bonded systems is well known experimentally since various decades. Yet, theoretically only recently a microscopic understanding of this effect has been achieved which, specifically, took into account the geometry of the O ... H ... O bond. The implications of this modeling are multiple as numerous hydrogen-bonded organic systems show the same effects as ferro- and antiferroelectrics, i.e., cooperative proton tunneling at a well-defined temperature. |
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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 |
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Language |
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Wos |
000079114500104 |
Publication Date |
2003-10-01 |
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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 |
0217-9792;1793-6578; |
ISBN |
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Additional Links |
UA library record; WoS full record |
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Impact Factor |
0.736 |
Times cited |
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Open Access |
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Notes |
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Approved |
Most recent IF: 0.736; 1998 IF: 0.987 |
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Call Number |
UA @ lucian @ c:irua:102920 |
Serial |
3589 |
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Permanent link to this record |
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Author |
Verberck, B.; Nikolaev, A.V.; Michel, K.H. |
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Title |
Theoretical model for the structural phase transition and the metal-insulator transition in polymerized KC60 |
Type |
A1 Journal article |
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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 |
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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 |
1536-383X;1536-4046; |
ISBN |
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Additional Links |
UA library record; WoS full record |
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Impact Factor |
1.35 |
Times cited |
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Open Access |
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Notes |
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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 |
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Permanent link to this record |
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Author |
Michel, K.H.; Nikolaev, A.V.; Verberck, B. |
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Title |
Theory of crystal structures of polymerized C60-fullerite and fullerides AC60, A=K, Rb, Cs |
Type |
H1 Book chapter |
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Year |
2001 |
Publication |
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Abbreviated Journal |
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Volume |
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Issue |
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Pages |
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Keywords |
H1 Book chapter; Condensed Matter Theory (CMT) |
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Abstract |
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Corporate Author |
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Thesis |
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Place of Publication |
s.l. |
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 |
462-465 |
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; WoS full record; |
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Impact Factor |
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Times cited |
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Open Access |
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Notes |
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Approved |
Most recent IF: NA |
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Call Number |
UA @ lucian @ c:irua:36883 |
Serial |
3614 |
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Permanent link to this record |
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Author |
Theuns, T.; Michel, K.H. |
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Title |
Free energy and structural phase transitions in mixed crystals: a microscopic derivation |
Type |
A1 Journal article |
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Year |
1992 |
Publication |
Zeitschrift für Physik: B |
Abbreviated Journal |
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Volume |
86 |
Issue |
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Pages |
125-131 |
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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 |
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Editor |
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Language |
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Wos |
A1992GV45100019 |
Publication Date |
2005-03-26 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0722-3277;1434-6036; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
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Times cited |
1 |
Open Access |
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Notes |
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Approved |
no |
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Call Number |
UA @ lucian @ c:irua:44748 |
Serial |
1276 |
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Permanent link to this record |
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Author |
Nikolaev, A.V.; Michel, K.H. |
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Title |
Many electron- and hole terms of molecular ions C60n\pm |
Type |
A1 Journal article |
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Year |
2003 |
Publication |
Coupling In Chemistry And Physics |
Abbreviated Journal |
Adv Quantum Chem |
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Volume |
44 |
Issue |
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Pages |
305-312 |
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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 |
000188940800019 |
Publication Date |
2004-05-19 |
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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 |
0065-3276; |
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 |
1 |
Open Access |
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Notes |
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Approved |
Most recent IF: 1.196; 2003 IF: 0.375 |
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Call Number |
UA @ lucian @ c:irua:104131 |
Serial |
1942 |
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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 |
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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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 |
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 |
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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 |
Michel, K.H.; Verberck, B. |
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Title |
Rigid-plane phonons in layered crystals |
Type |
A1 Journal article |
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Year |
2012 |
Publication |
Physica status solidi: B: basic research |
Abbreviated Journal |
Phys Status Solidi B |
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Volume |
249 |
Issue |
12 |
Pages |
2604-2607 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
The determination of the layer number ${\cal N}$ in nanoscale thin layered crystals is a challenging problem of technological relevance. In addition to innovative experimental techniques, a thorough knowledge of the underlying lattice dynamics is required. Starting from phenomenological atomic interaction potentials we have carried out an analytical study of the low-frequency optical phonon dispersions in layered crystals. At the gamma point of the two-dimensional Brillouin zone the optical phonon frequencies correspond to rigid-plane shearing and compression modes. We have investigated graphene multilayers (GML) and hexagonal boron-nitride multilayers (BNML). The frequencies show a characteristic dependence on ${\cal N}$. The results which are represented in the form of fan diagrams are very similar for both materials. Due to charge neutrality within layers Coulomb forces play no role, only van der Waals forces between nearest neighbor layers are relevant. The theoretical results agree with recent low-frequency Raman results on rigid-layer modes [Tan et al., Nature Mater. 11, 294 (2012)] in GML and double-resonant Raman scattering data on rigid-layer compression modes [Herziger et al., Phys. Rev. B 85, 235447 (2012)] in GML. (C) 2012 WILEY-VCH Verlag GmbH Co. KGaA, Weinheim |
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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 |
000312215300072 |
Publication Date |
2012-11-19 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0370-1972; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
1.674 |
Times cited |
1 |
Open Access |
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Notes |
; This work has been supported by the Flemish Science Foundation (FWO-Vl) and the Bijzonder Onderzoeksfonds, Universiteit Antwerpen (BOF-UA). ; |
Approved |
Most recent IF: 1.674; 2012 IF: 1.489 |
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Call Number |
UA @ lucian @ c:irua:105992 |
Serial |
2907 |
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Permanent link to this record |
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Author |
Lamoen, D.; Michel, K.H. |
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Title |
Coupling of orientational and translational modes in solid C60 and C70 |
Type |
A1 Journal article |
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Year |
1999 |
Publication |
Phase transitions |
Abbreviated Journal |
Phase Transit |
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Volume |
67 |
Issue |
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Pages |
789 |
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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 |
Editor |
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Language |
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Wos |
000079806300017 |
Publication Date |
2007-07-08 |
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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 |
0141-1594;1029-0338; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
1.06 |
Times cited |
2 |
Open Access |
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Notes |
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Approved |
Most recent IF: 1.06; 1999 IF: 0.622 |
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Call Number |
UA @ lucian @ c:irua:27830 |
Serial |
537 |
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Permanent link to this record |
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Author |
Nikolaev, A.V.; Michel, K.H. |
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Title |
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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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 |
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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 |
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 |
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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 |
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Author |
Zieliński, P.; Michel, K.H. |
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Title |
Microscopic model of surfaces in orientationally disordered ionic crystals : the (001) surface of KCN |
Type |
A1 Journal article |
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Year |
1992 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
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Volume |
46 |
Issue |
8 |
Pages |
4806-4815 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
The crystallographic structure and the distribution of orientations of molecular ions are studied near the surface in an orientationally disordered crystal with the use of a Green-function formalism. The orientational degrees of freedom are treated by means of symmetry-adapted functions of angular coordinates. The structure of the (001) surface of KCN in its cubic fcc phase is then predicted using the existing data on the interaction of the ions K+ and CN-. A local antiferroelectric and antiferroelastic order i shown to exist in the surface region. The magnitude of the order and the spatial extent of the ordered re ion increase as the temperature approaches the point of the phase transition to the ordered phase. The,influence of the external electric field on the structure of the surface is predicted. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Lancaster, Pa |
Editor |
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Language |
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Wos |
A1992JK72500049 |
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 |
0163-1829;1095-3795; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.736 |
Times cited |
4 |
Open Access |
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Notes |
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Approved |
PHYSICS, CONDENSED MATTER 16/67 Q1 # |
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Call Number |
UA @ lucian @ c:irua:2974 |
Serial |
2029 |
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Permanent link to this record |
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Author |
Nikolaev, A.V.; Michel, K.H. |
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Title |
Microscopic theory of the rhombohedral phase and transition to the monoclinic phase of solid C70 |
Type |
A1 Journal article |
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Year |
1996 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
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Volume |
54 |
Issue |
18 |
Pages |
12733-12743 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Starting from a model of microscopic interactions between C-70 molecules, we have developed a theory which describes the orientational dynamics and its coupling to lattice displacements in the rhombohedral phase of C-70 fullerite. The Landau free energy is calculated. We obtain a first-order phase transition to a monoclinic structure with the space group P2(1)/m. The transition is driven by the condensation of orientational quadrupoles at the F point of the Brillouin zone of the rhombohedral lattice. We find no evidence that the monoclinic structure is connected with the freezing in of orientations around the fivefold molecular axis. We calculate the lattice strains that are associated with the transition to the monoclinic structure. The theory is compared with a range of experimental data on the phase transition. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Lancaster, Pa |
Editor |
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Language |
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Wos |
A1996VT68200028 |
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 |
0163-1829;1095-3795; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.736 |
Times cited |
5 |
Open Access |
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Notes |
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Approved |
no |
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Call Number |
UA @ lucian @ c:irua:16357 |
Serial |
2034 |
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Permanent link to this record |
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Author |
Michel, K.H.; Neek-Amal, M.; Peeters, F.M. |
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Title |
Static flexural modes and piezoelectricity in 2D and layered crystals |
Type |
A1 Journal article |
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Year |
2016 |
Publication |
Physica status solidi: B: basic research |
Abbreviated Journal |
Phys Status Solidi B |
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Volume |
253 |
Issue |
253 |
Pages |
2311-2315 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Piezo- and flexoelectricity are manifestations of electromechanical coupling in solids with potential applications in nanoscale materials. Naumov etal. [Phys. Rev. Lett. 102, 217601 (2009)] have shown by first principles calculations that a monolayer BN sheet becomes macroscopically polarized in-plane when in a corrugated state. Here, we investigate the interplay of layer corrugation and in-plane polarization by atomistic lattice dynamics. We treat the coupling between static flexural modes and in-plane atomic ion displacements as an anharmonic effect, similar to the membrane effect that is at the origin of negative thermal expansion in layered crystals. We have derived analytical expressions for the corrugation-induced static in-plane strains and the optical displacements with the resulting polarization response functions. Beyond h-BN, the theory applies to transition metal dichalcogenides and dioxides. Numerical calculations show that the effects are considerably stronger for 2D h-BN than for 2H-MoS2. |
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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 |
000390339000002 |
Publication Date |
2016-10-21 |
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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 |
0370-1972 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
1.674 |
Times cited |
5 |
Open Access |
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Notes |
; The authors acknowledge useful discussions with L. Wirtz, A. Molina-Sanchez, and C. Sevik. This work was supported by the ESF-Eurographene project CONGRAN, and the Flemish Science Foundation (FWO-Vl). ; |
Approved |
Most recent IF: 1.674 |
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Call Number |
UA @ lucian @ c:irua:140309 |
Serial |
4462 |
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Permanent link to this record |
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Author |
Verberck, B.; Heresanu, V.; Rouziere, S.; Cambedouzou, J.; Launois, P.; Kovats, E.; Pekker, S.; Vliegenthart, G.A.; Michel, K.H.; Gompper, G. |
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Title |
Fullerene-cubane : X-ray scattering experiments and Monte Carlo simulations |
Type |
A1 Journal article |
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Year |
2008 |
Publication |
Fullerenes, nanotubes, and carbon nanostructures
T2 – 8th Biennial International Workshop on Fullerenes and Atomic Clusters, (IWFAC 2007), JUL 02-06, 2007, St Petersburg, RUSSIA |
Abbreviated Journal |
Fuller Nanotub Car N |
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Volume |
16 |
Issue |
5-6 |
Pages |
293-300 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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Abstract |
We report single-crystal X-ray diffuse scattering measurements on C-60.C8H8 fullerene-cubane showing that the C-60 molecules are orientationally disordered at 300 and 150K and get ordered at low temperatures. Monte Carlo simulations provide further insight in the orientational behavior of both C-60 and C8H8 molecules; low-temperature molecular orientations are predicted. |
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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 |
000259645200003 |
Publication Date |
2008-09-28 |
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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 |
1536-383X;1536-4046; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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|
Impact Factor |
1.35 |
Times cited |
6 |
Open Access |
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Notes |
|
Approved |
Most recent IF: 1.35; 2008 IF: 0.680 |
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Call Number |
UA @ lucian @ c:irua:102640 |
Serial |
1295 |
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Permanent link to this record |
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Author |
Verberck, B.; Michel, K.H. |
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Title |
Nanotube field of C60 and C70 molecules in carbon nanotubes |
Type |
A1 Journal article |
|
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 |
|
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 |
|
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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Permanent link to this record |
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Author |
Michel, K.H.; Scuracchio, P.; Peeters, F.M. |
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Title |
Sound waves and flexural mode dynamics in two-dimensional crystals |
Type |
A1 Journal article |
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Year |
2017 |
Publication |
Physical review B |
Abbreviated Journal |
Phys Rev B |
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Volume |
96 |
Issue |
9 |
Pages |
094302 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Starting from a Hamiltonian with anharmonic coupling between in-plane acoustic displacements and outof-plane (flexural) modes, we derived coupled equations of motion for in-plane displacements correlations and flexural mode density fluctuations. Linear response theory and time-dependent thermal Green's functions techniques are applied in order to obtain different response functions. As external perturbations we allow for stresses and thermal heat sources. The displacement correlations are described by a Dyson equation where the flexural density distribution enters as an additional perturbation. The flexural density distribution satisfies a kinetic equation where the in-plane lattice displacements act as a perturbation. In the hydrodynamic limit this system of coupled equations is at the basis of a unified description of elastic and thermal phenomena, such as isothermal versus adiabatic sound motion and thermal conductivity versus second sound. The general theory is formulated in view of application to graphene, two-dimensional h-BN, and 2H-transition metal dichalcogenides and oxides. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
American Physical Society |
Place of Publication |
New York, N.Y |
Editor |
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Language |
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Wos |
000409246200003 |
Publication Date |
2017-09-05 |
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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 |
2469-9969; 2469-9950 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
3.836 |
Times cited |
6 |
Open Access |
|
|
|
Notes |
; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem program. ; |
Approved |
Most recent IF: 3.836 |
|
|
Call Number |
UA @ lucian @ c:irua:145630 |
Serial |
4751 |
|
Permanent link to this record |
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|
|
|
Author |
Nikolaev, A.V.; Michel, K.H. |
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|
Title |
Microscopic theory of quadrupolar oredring in TmTe |
Type |
A1 Journal article |
|
Year |
2001 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
|
|
Volume |
63 |
Issue |
|
Pages |
1-10 |
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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 |
Lancaster, Pa |
Editor |
|
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|
Language |
|
Wos |
000167402100025 |
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 |
0163-1829;1095-3795; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
3.836 |
Times cited |
7 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 3.836; 2001 IF: NA |
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|
Call Number |
UA @ lucian @ c:irua:36882 |
Serial |
2033 |
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Permanent link to this record |
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|
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Author |
Nikolaev, A.V.; Michel, K.H. |
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|
Title |
Electric quadrupole interactions and the γ-α phase transition in Ce: the role of conduction electrons |
Type |
A1 Journal article |
|
Year |
2000 |
Publication |
European physical journal : B : condensed matter and complex systems |
Abbreviated Journal |
Eur Phys J B |
|
|
Volume |
17 |
Issue |
|
Pages |
15-32 |
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|
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
|
|
|
Address |
|
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|
Corporate Author |
|
Thesis |
|
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Publisher |
|
Place of Publication |
Berlin |
Editor |
|
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Language |
|
Wos |
000089339900004 |
Publication Date |
2003-05-15 |
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Series Editor |
|
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 |
8 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 1.461; 2000 IF: 2.077 |
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|
Call Number |
UA @ lucian @ c:irua:34338 |
Serial |
888 |
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Permanent link to this record |
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|
|
Author |
Bussmann-Holder, A.; Dalal, N.; Michel, K.H. |
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Title |
Polarizability induced cooperative proton ordering, coexistence of order/disorder and displacive dynamics and isotope effects in hydrogen-bonded systems |
Type |
A1 Journal article |
|
Year |
2000 |
Publication |
The journal of physics and chemistry of solids
T2 – Williamsburg Workshop on Ferroelectrics 99, JAN 31-FEB 03, 1999, WILLIAMSBURG, VIRGINIA |
Abbreviated Journal |
J Phys Chem Solids |
|
|
Volume |
61 |
Issue |
2 |
Pages |
271-274 |
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|
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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|
Abstract |
Despite the general belief that hydrogen-bonded ferro- and antiferroelectrics undergo a pure order/disorder transition at the structural instability, new NMR data and a new theoretical concept yield convincing evidence that a pronounced displacive component is present in these systems, which modifies substantially the temperature dependencies of the tunnel and lattice mode frequencies. The experiments and their interpretation are presented. (C) 1999 Elsevier Science Ltd. All rights reserved. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
Pergamon-elsevier science ltd |
Place of Publication |
Oxford |
Editor |
|
|
|
Language |
|
Wos |
000084147000020 |
Publication Date |
2002-07-25 |
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|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0022-3697; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
2.059 |
Times cited |
8 |
Open Access |
|
|
|
Notes |
|
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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|
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Author |
Nikolaev, A.V.; Michel, K.H. |
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|
Title |
Electronic structure and electric quadrupoles of a polymerized chain in solid AC60 |
Type |
A1 Journal article |
|
Year |
2001 |
Publication |
Solid state communications |
Abbreviated Journal |
Solid State Commun |
|
|
Volume |
117 |
Issue |
|
Pages |
739-743 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
|
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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 |
000167538300010 |
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 |
0038-1098; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
1.554 |
Times cited |
10 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 1.554; 2001 IF: 1.381 |
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|
Call Number |
UA @ lucian @ c:irua:36881 |
Serial |
1009 |
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Permanent link to this record |