| Records |
| Author |
Nikolaev, A.V.; Michel, K.H. |
| Title |
Many electron- and hole terms of molecular ions C60n\pm |
Type |
A1 Journal article |
| Year |
2003 |
Publication |
Coupling In Chemistry And Physics |
Abbreviated Journal |
Adv Quantum Chem |
| Volume |
44 |
Issue |
|
Pages |
305-312 |
Keywords  |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
|
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
New York, N.Y. |
Editor |
|
| Language |
|
Wos |
000188940800019 |
Publication Date |
2004-05-19 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0065-3276; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
1.196 |
Times cited |
1 |
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 1.196; 2003 IF: 0.375 |
| Call Number |
UA @ lucian @ c:irua:104131 |
Serial |
1942 |
| Permanent link to this record |
| |
|
| |
| Author |
Michel, K.H.; Verberck, B.; Nikolaev, A. |
| Title |
Mercator maps of orientations of a C60 molecule in single-walled nanotubes with distinct radii |
Type |
A1 Journal article |
| Year |
2005 |
Publication |
AIP conference proceedings |
Abbreviated Journal |
|
| Volume |
786 |
Issue |
|
Pages |
69-72 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
We study the confinement of a C-60 molecule encapsulated in a cylindrical nanotube as a function of the tube radius. Drawing the Mercator maps of the potential, we find two distinct molecular orientations; for tubes with small radii, R-T less than or similar to 7 angstrom, a fivefold axis of the molecule coincides with the tube long axis, for larger radii, R-T less than or similar to 8 angstrom, a threefold axis of the molecule coincides with the tube long axis. These different orientations are caused by the relative importance of the repulsive and the attractive parts of the van der Waals potentials of the molecule with the tube wall for small and large tubes respectively. Experimental evidence is provided by the apparent splitting of A(g) modes of the C-60 molecule in resonant Raman scattering. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
Amer inst physics |
Place of Publication |
Melville |
Editor |
|
| Language |
|
Wos |
|
Publication Date |
0000-00-00 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0094-243x |
ISBN |
|
Additional Links |
UA library record; WoS full record; |
| Impact Factor |
|
Times cited |
|
Open Access |
|
| Notes |
|
Approved |
Most recent IF: NA |
| Call Number |
UA @ lucian @ c:irua:94738 |
Serial |
1993 |
| Permanent link to this record |
| |
|
| |
| Author |
Zieliński, P.; Michel, K.H. |
| Title |
Microscopic model of surfaces in orientationally disordered ionic crystals : the (001) surface of KCN |
Type |
A1 Journal article |
| Year |
1992 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
| Volume |
46 |
Issue |
8 |
Pages |
4806-4815 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| 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. |
| Address |
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| Corporate Author |
|
Thesis |
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| Publisher |
|
Place of Publication |
Lancaster, Pa |
Editor |
|
| Language |
|
Wos |
A1992JK72500049 |
Publication Date |
2002-07-27 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0163-1829;1095-3795; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
3.736 |
Times cited |
4 |
Open Access |
|
| Notes |
|
Approved |
PHYSICS, CONDENSED MATTER 16/67 Q1 # |
| Call Number |
UA @ lucian @ c:irua:2974 |
Serial |
2029 |
| Permanent link to this record |
| |
|
| |
| Author |
Callebaut, A.K.; Michel, K.H. |
| Title |
Microscopic theory of orientational disorder and lattice instability in solid C70 |
Type |
A1 Journal article |
| Year |
1995 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
| Volume |
52 |
Issue |
21 |
Pages |
15279-15290 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
We have developed a microscopic theory which describes the orientational dynamics of C-70 molecules and its coupling to lattice displacements in the face-centered-cubic phase of C-70 fullerite. The single-molecule orientational density distribution in the disordered phase is calculated. The ferroelastic transition to the rhombohedral phase is investigated. The discontinuity of the orientational order parameter at the phase transition is calculated. It is found that the transition leads to a stretching of the primitive unit cell along a [111] cubic direction. A softening of the elastic constant c(44) at the transition is predicted. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
|
Place of Publication |
Lancaster, Pa |
Editor |
|
| Language |
|
Wos |
A1995TK97900042 |
Publication Date |
2002-07-27 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0163-1829;1095-3795; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
3.736 |
Times cited |
20 |
Open Access |
|
| Notes |
|
Approved |
PHYSICS, APPLIED 28/145 Q1 # |
| Call Number |
UA @ lucian @ c:irua:104421 |
Serial |
2031 |
| Permanent link to this record |
| |
|
| |
| Author |
Michel, K.H.; Copley, J.R.D.; Neumann, D.A. |
| Title |
Microscopic theory of orientational disorder and the orientational phase transition in solid C60 |
Type |
A1 Journal article |
| Year |
1992 |
Publication |
Physical review letters |
Abbreviated Journal |
Phys Rev Lett |
| Volume |
68 |
Issue |
19 |
Pages |
2929-2932 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
We have developed a microscopic theory which describes the orientational dynamics of C60 molecules in the face-centered-cubic phase of C60 fullerite. The molecular interaction potential and the crystal-field potential are formulated in terms of symmetry-adapted rotator functions. The phase transition to the Pa3BAR structure is driven by an active multipolar mode of T2g symmetry belonging to the l = 10 manifold. The Birman criterion is satisfied. The transition is found to be of first order. |
| Address |
|
| Corporate Author |
|
Thesis |
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| Publisher |
|
Place of Publication |
New York, N.Y. |
Editor |
|
| Language |
|
Wos |
A1992HT64800019 |
Publication Date |
2002-07-27 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0031-9007; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
7.512 |
Times cited |
94 |
Open Access |
|
| Notes |
|
Approved |
|
| Call Number |
UA @ lucian @ c:irua:95492 |
Serial |
2032 |
| Permanent link to this record |
| |
|
| |
| Author |
Nikolaev, A.V.; Michel, K.H. |
| 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 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
|
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
Lancaster, Pa |
Editor |
|
| Language |
|
Wos |
000167402100025 |
Publication Date |
2002-07-27 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0163-1829;1095-3795; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
3.836 |
Times cited |
7 |
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 3.836; 2001 IF: NA |
| Call Number |
UA @ lucian @ c:irua:36882 |
Serial |
2033 |
| Permanent link to this record |
| |
|
| |
| Author |
Nikolaev, A.V.; Michel, K.H. |
| Title |
Microscopic theory of the rhombohedral phase and transition to the monoclinic phase of solid C70 |
Type |
A1 Journal article |
| Year |
1996 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
| Volume |
54 |
Issue |
18 |
Pages |
12733-12743 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
Starting from a model of microscopic interactions between C-70 molecules, we have developed a theory which describes the orientational dynamics and its coupling to lattice displacements in the rhombohedral phase of C-70 fullerite. The Landau free energy is calculated. We obtain a first-order phase transition to a monoclinic structure with the space group P2(1)/m. The transition is driven by the condensation of orientational quadrupoles at the F point of the Brillouin zone of the rhombohedral lattice. We find no evidence that the monoclinic structure is connected with the freezing in of orientations around the fivefold molecular axis. We calculate the lattice strains that are associated with the transition to the monoclinic structure. The theory is compared with a range of experimental data on the phase transition. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
Lancaster, Pa |
Editor |
|
| Language |
|
Wos |
A1996VT68200028 |
Publication Date |
2002-07-27 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0163-1829;1095-3795; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
3.736 |
Times cited |
5 |
Open Access |
|
| Notes |
|
Approved |
no |
| Call Number |
UA @ lucian @ c:irua:16357 |
Serial |
2034 |
| Permanent link to this record |
| |
|
| |
| Author |
Lamoen, D.; Michel, K.H. |
| Title |
Microscopic theory of thermoelastic phenomena and pressure dependence in solid C60 |
Type |
A1 Journal article |
| Year |
1993 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
| Volume |
48 |
Issue |
2 |
Pages |
807-813 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
A microscopic theory for the coupling of molecular orientations with acoustic lattice displacements is proposed. The relevant interaction is quadratic in the orientational-order-parameter variables and linear in longitudinal strains. The coupling is evaluated for a complex molecular structure. The intermolecular potential is obtained from interaction centers placed at nuclei and at the centers of interatomic bonds. The free energy is derived and the experimental consequences of the theory are studied. The Clausius-Clapeyron equation for orientational melting is obtained. The theory explains the decrease of the lattice constant at the first-order phase transition and the increase of the transition temperature with applied pressure. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
Lancaster, Pa |
Editor |
|
| Language |
|
Wos |
A1993LM88500014 |
Publication Date |
2002-07-27 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0163-1829;1095-3795; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
3.736 |
Times cited |
32 |
Open Access |
|
| Notes |
|
Approved |
PHYSICS, CONDENSED MATTER 16/67 Q1 # |
| Call Number |
UA @ lucian @ c:irua:5779 |
Serial |
2035 |
| Permanent link to this record |
| |
|
| |
| Author |
Michel, K.H. |
| Title |
Molecular structure and orientational ordering in solid C60 |
Type |
A1 Journal article |
| Year |
1992 |
Publication |
The journal of chemical physics |
Abbreviated Journal |
J Chem Phys |
| Volume |
97 |
Issue |
7 |
Pages |
5155-5162 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
A microscopic theory, which describes the orientational dynamics of C60 molecules in the face-centered cubic phase of C60-fullerite, is formulated or the case of a complex molecular structure. Interaction centers which comprise atoms, double bonds, and single bonds as molecular constituents contribute to the intermolecular potential. Orientation dependent physical properties are described in terms of symmetry-adapted rotator functions. It is found that a same set of rotator functions is sufficient even in the case of a complex molecular structure. Phase transition temperatures are discussed for various models of molecular structure. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
New York, N.Y. |
Editor |
|
| Language |
|
Wos |
A1992JR33800062 |
Publication Date |
2002-07-26 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0021-9606; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
2.952 |
Times cited |
20 |
Open Access |
|
| Notes |
|
Approved |
no |
| Call Number |
UA @ lucian @ c:irua:2973 |
Serial |
2185 |
| Permanent link to this record |
| |
|
| |
| Author |
Copley, J.R.D.; Michel, K.H. |
| Title |
Multiple orientational order parameters in solid C60 |
Type |
A1 Journal article |
| Year |
1997 |
Publication |
Physica: B : condensed matter
T2 – International Conference on Neutron Scattering, AUG 17-21, 1997, TORONTO, CANADA |
Abbreviated Journal |
Physica B |
| Volume |
241 |
Issue |
|
Pages |
454-455 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| 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. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
Amsterdam |
Editor |
|
| Language |
|
Wos |
000074062600130 |
Publication Date |
2002-07-25 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0921-4526; |
ISBN |
|
Additional Links |
UA library record; WoS full record |
| Impact Factor |
1.386 |
Times cited |
|
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 1.386; 1997 IF: 0.991 |
| Call Number |
UA @ lucian @ c:irua:104360 |
Serial |
2228 |
| Permanent link to this record |
| |
|
| |
| Author |
Michel, K.H.; Verberck, B.; Nikolaev, A.V. |
| Title |
Nanotube field and one-dimensional fluctuations of C60 molecules in carbon nanotubes |
Type |
A1 Journal article |
| Year |
2005 |
Publication |
European physical journal : B : condensed matter and complex systems |
Abbreviated Journal |
Eur Phys J B |
| Volume |
48 |
Issue |
1 |
Pages |
113-124 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
|
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
Berlin |
Editor |
|
| Language |
|
Wos |
000233998600016 |
Publication Date |
2005-12-13 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1434-6028;1434-6036; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
1.461 |
Times cited |
25 |
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 1.461; 2005 IF: 1.720 |
| Call Number |
UA @ lucian @ c:irua:56408 |
Serial |
2279 |
| Permanent link to this record |
| |
|
| |
| Author |
Verberck, B.; Michel, K.H. |
| Title |
Nanotube field and orientational properties of C70 molecules in carbon nanotubes |
Type |
A1 Journal article |
| Year |
2007 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
| Volume |
75 |
Issue |
4 |
Pages |
045419,1-14 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
The orientation of a C(70) fullerene molecule encapsulated in a single-walled carbon nanotube (SWCNT) depends on the tube radius. First we confirm that chirality effects do not affect the orientation as well by comparing discrete atomistic calculations with the results of a continuous tube approximation for a variety of SWCNTs. The molecular and the tube symmetry are exploited by using symmetry-adapted rotator functions. We accurately determine the optimal molecular orientation as a function of the tube radius; for low (less than or similar to 7 A) and high (greater than or similar to 7.2 A) tube radii, lying and standing molecular orientations are recovered, respectively. In between, we observe a transition regime. In addition, we consider off-axis positions. We perform a one-dimensional liquid description of a chain of on-axis C(70) molecules inside a SWCNT. All results agree well with recent x-ray diffraction experiments. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
Lancaster, Pa |
Editor |
|
| Language |
|
Wos |
000243895600128 |
Publication Date |
2007-01-17 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1098-0121;1550-235X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
3.836 |
Times cited |
23 |
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 3.836; 2007 IF: 3.172 |
| Call Number |
UA @ lucian @ c:irua:63752 |
Serial |
2280 |
| Permanent link to this record |
| |
|
| |
| Author |
Verberck, B.; Michel, K.H. |
| Title |
Nanotube field of C60 molecules in carbon nanotubes: atomistic versus continuous approach |
Type |
A1 Journal article |
| Year |
2006 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
| Volume |
74 |
Issue |
4 |
Pages |
045421,1-14 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
|
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
Lancaster, Pa |
Editor |
|
| Language |
|
Wos |
000239426800113 |
Publication Date |
2006-07-22 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1098-0121;1550-235X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
3.836 |
Times cited |
31 |
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 3.836; 2006 IF: 3.107 |
| Call Number |
UA @ lucian @ c:irua:60090 |
Serial |
2281 |
| Permanent link to this record |
| |
|
| |
| Author |
Verberck, B.; Michel, K.H. |
| 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 |
| Volume |
107 |
Issue |
13 |
Pages |
2294-2319 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
|
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
New York, N.Y. |
Editor |
|
| Language |
|
Wos |
000249459800002 |
Publication Date |
2007-02-20 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0020-7608;1097-461X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
2.92 |
Times cited |
6 |
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 2.92; 2007 IF: 1.368 |
| Call Number |
UA @ lucian @ c:irua:65785 |
Serial |
2282 |
| Permanent link to this record |
| |
|
| |
| Author |
Copley, J.R.D.; Michel, K.H. |
| Title |
Neutron and X-ray-scattering cross sections of orientationally disordered solid C60 |
Type |
A1 Journal article |
| Year |
1993 |
Publication |
Journal of physics : condensed matter |
Abbreviated Journal |
J Phys-Condens Mat |
| Volume |
5 |
Issue |
26 |
Pages |
4353-4370 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
Differential cross sections for neutron and x-ray scattering have been derived for the orientationally disordered phase of solid C60. Interaction centres are placed at nuclei and at the centres of interatomic bonds. Bragg and diffuse scattering cross sections, for single crystals and for powders, are formulated using symmetry-adapted rotator functions. Thermal averages are calculated taking account of crystal field effects. Thermally averaged orientational distribution functions have also been calculated. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
London |
Editor |
|
| Language |
|
Wos |
A1993LK74100008 |
Publication Date |
2002-08-25 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0953-8984;1361-648X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
2.346 |
Times cited |
34 |
Open Access |
|
| Notes |
|
Approved |
MATERIALS SCIENCE, MULTIDISCIPLINARY 96/271 Q2 # |
| Call Number |
UA @ lucian @ c:irua:102972 |
Serial |
2298 |
| Permanent link to this record |
| |
|
| |
| Author |
Verberck, B.; Nikolaev, A.V.; Michel, K.H. |
| Title |
Orientational charge density waves and the metal-insulator transition in polymerized KC60 |
Type |
A1 Journal article |
| Year |
2004 |
Publication |
AIP conference proceedings |
Abbreviated Journal |
|
| Volume |
723 |
Issue |
|
Pages |
339-342 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
Polymerized KC60 undergoes a structural phase transition accompanied by a metal-insulator transition around 50 K. To explain the structural aspect, a mechanism involving small orientational deviations of the valence electron density on every C-60 monomer orientational charge density waves (OCDWs) – has already been proposed earlier. In the present work, we address the metal-insulator transition using the OCDW concept. We are inspired by the analogy between a polymer chain exhibiting an OCDW and a linear atomic chain undergoing a static lattice deformation doubling the unit cell: such a deformation implies a band gap at the zone boundary, yielding an insulating state (Peierls instability). Within our view, a similar mechanism occurs in polymerized KC60; the OCDW plays the role of the lattice deformation. We present tight-binding band structure calculations and conclude that the metal-insulator transition can indeed be explained using OCDWs, but that the threedimensionality of the crystal plays an unexpected key role. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
New York |
Editor |
|
| Language |
|
Wos |
|
Publication Date |
0000-00-00 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0094-243x |
ISBN |
|
Additional Links |
UA library record; WoS full record; |
| Impact Factor |
|
Times cited |
|
Open Access |
|
| Notes |
|
Approved |
Most recent IF: NA |
| Call Number |
UA @ lucian @ c:irua:94831 |
Serial |
2513 |
| Permanent link to this record |
| |
|
| |
| Author |
Verberck, B.; Nikolaev, A.V.; Michel, K.H. |
| Title |
Orientational charge density waves and the metal-insulator transition in polymerized KC60 |
Type |
A1 Journal article |
| Year |
2005 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
| Volume |
71 |
Issue |
16 |
Pages |
165117-11 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| 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. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000228763100035 |
Publication Date |
2005-04-27 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1098-0121;1550-235X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
3.836 |
Times cited |
1 |
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 3.836; 2005 IF: 3.185 |
| Call Number |
UA @ lucian @ c:irua:104076 |
Serial |
2514 |
| Permanent link to this record |
| |
|
| |
| Author |
Michel, K.H.; Lamoen, D.; David, W.I.F. |
| Title |
Orientational order and disorder in solid C60 : theory and diffraction experiments |
Type |
A1 Journal article |
| Year |
1995 |
Publication |
Acta crystallographica: section A: foundations of crystallography |
Abbreviated Journal |
Acta Crystallogr A |
| Volume |
51 |
Issue |
3 |
Pages |
365-374 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
Starting from a microscope model of the intermolecular potential, a unified description is presented of the Bragg scattering law in the orientationally disordered and in the ordered phase of solid C-60. The orientational structure factor is expanded in terms of symmetry-adapted surface harmonics. The expansion coefficients are calculated from theory and compared with experiment Their temperature evolution is studied in the disordered phase at the 260 K transitions and in the ordered phase. In the ordered phase, new results from high-resolution neutron powder diffraction are given. In the disordered phase, space group Fm $($) over bar$$ 3m, the reflections have A(1g) symmetry; in the ordered phase, space group Pa $$($) over bar 3, reflections of T-2g symmetry appear and in addition the A(1g) reflections are renormalized. The orientational density distribution is calculated. The effective crystal-field potential is constructed, its temperature evolution in the ordered phase is studied and related to the occurrence of an orientational glass. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
Copenhagen |
Editor |
|
| Language |
|
Wos |
A1995RB59400018 |
Publication Date |
2002-07-27 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0108-7673; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
2.307 |
Times cited |
14 |
Open Access |
|
| Notes |
|
Approved |
CHEMISTRY, MULTIDISCIPLINARY 65/163 Q2 # CRYSTALLOGRAPHY 10/26 Q2 # |
| Call Number |
UA @ lucian @ c:irua:12189 |
Serial |
2518 |
| Permanent link to this record |
| |
|
| |
| Author |
Michel, K.H.; Verberck, B. |
| Title |
Phonon dispersions and piezoelectricity in bulk and multilayers of hexagonal boron nitride |
Type |
A1 Journal article |
| Year |
2011 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
| Volume |
83 |
Issue |
11 |
Pages |
115328-115328,14 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
A unified theory of phonon dispersions and piezoelectricity in bulk and multilayers of hexagonal boron nitride (h-BN) is derived. The dynamical matrix is calculated on the basis of an empirical force constant model of intralayer valence and interlayer van der Waals interactions. Coulomb interactions are calculated by Ewalds method, adapted for the three-dimensional (3D) and the multilayer case. The deformation of the ionic charge distribution with long-wave lattice displacements is taken into account. Special attention is devoted to the nonanalytic long-range Coulomb contribution to the dynamical matrix which is different for the 3D crystal and the multilayer case. Consequently there is a splitting of the transverse optical (TO) and longitudinal optical (LO) phonon branches of E1u symmetry and a discontinuity of the A2u branch at the Γ point in 3D h-BN. No such splitting and discontinuity at Γ are present in multilayer crystals with a finite number N of layers. There a diverging bundle of N overbending optical phonon branches emerges from Γ. Borns long-wave theory is applied and extended for the study of piezoelectricity in layered crystals. While 3D h-BN and h-BN multilayers with an even number of layers (symmetry D6h) are not piezoelectric, multilayers with an uneven number of Nu layers (symmetry D3h) are piezoelectric; the piezoelectric coefficient e1,11 is inversely proportional to Nu. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000288783700005 |
Publication Date |
2011-03-24 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1098-0121;1550-235X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
3.836 |
Times cited |
82 |
Open Access |
|
| Notes |
; Discussions with G. Heger, B. Partoens, and F. M. Peeters are gratefully acknowledged. This work has been supported by the Flemish Science Foundation (FWO-V1) and the Bijzonder Onderzoeksfonds, Universiteit Antwerpen (BOF-UA). ; |
Approved |
Most recent IF: 3.836; 2011 IF: 3.691 |
| Call Number |
UA @ lucian @ c:irua:89602 |
Serial |
2603 |
| Permanent link to this record |
| |
|
| |
| Author |
Bussmann-Holder, A.; Dalal, N.; Michel, K.H. |
| 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 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| 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. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
Pergamon-elsevier science ltd |
Place of Publication |
Oxford |
Editor |
|
| Language |
|
Wos |
000084147000020 |
Publication Date |
2002-07-25 |
| 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 |
| Call Number |
UA @ lucian @ c:irua:103469 |
Serial |
2660 |
| Permanent link to this record |
| |
|
| |
| Author |
Nikolaev, A.V.; Michel, K.H. |
| Title |
Quantum charge density fluctuations and the γ-α phase transition in Ce |
Type |
A1 Journal article |
| Year |
1999 |
Publication |
European physical journal : B : condensed matter and complex systems |
Abbreviated Journal |
Eur Phys J B |
| Volume |
9 |
Issue |
|
Pages |
619-634 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
|
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
Berlin |
Editor |
|
| Language |
|
Wos |
000081615500009 |
Publication Date |
2002-08-25 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| 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 |
|
| Notes |
|
Approved |
Most recent IF: 1.461; 1999 IF: 1.705 |
| Call Number |
UA @ lucian @ c:irua:28504 |
Serial |
2774 |
| Permanent link to this record |
| |
|
| |
| Author |
Michel, K.H.; Verberck, B. |
| Title |
Rigid-plane phonons in layered crystals |
Type |
A1 Journal article |
| Year |
2012 |
Publication |
Physica status solidi: B: basic research |
Abbreviated Journal |
Phys Status Solidi B |
| Volume |
249 |
Issue |
12 |
Pages |
2604-2607 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| 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 |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
Berlin |
Editor |
|
| Language |
|
Wos |
000312215300072 |
Publication Date |
2012-11-19 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| 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 |
1 |
Open Access |
|
| 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 |
| Call Number |
UA @ lucian @ c:irua:105992 |
Serial |
2907 |
| Permanent link to this record |
| |
|
| |
| Author |
Michel, K.H. |
| Title |
Sequence of orientational phase transitions in solid C60 |
Type |
A1 Journal article |
| Year |
1992 |
Publication |
Chemical physics letters |
Abbreviated Journal |
Chem Phys Lett |
| Volume |
193 |
Issue |
|
Pages |
478-480 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
|
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
Amsterdam |
Editor |
|
| Language |
|
Wos |
A1992HZ32900006 |
Publication Date |
2002-07-25 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0009-2614; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
1.897 |
Times cited |
14 |
Open Access |
|
| Notes |
|
Approved |
MATERIALS SCIENCE, MULTIDISCIPLINARY 96/271 Q2 # |
| Call Number |
UA @ lucian @ c:irua:2971 |
Serial |
2985 |
| Permanent link to this record |
| |
|
| |
| Author |
Nikolaev, A.V.; Michel, K.H. |
| 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) |
| 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. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
New York, N.Y. |
Editor |
|
| Language |
|
Wos |
000226918100018 |
Publication Date |
2005-02-02 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| 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 |
11 |
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 2.965; 2005 IF: 3.138 |
| Call Number |
UA @ lucian @ c:irua:102740 |
Serial |
3377 |
| Permanent link to this record |
| |
|
| |
| Author |
Michel, K.H.; Verberck, B.; Hulman, M.; Kuzmany, H.; Krause, M. |
| 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 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
|
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
New York, N.Y. |
Editor |
|
| Language |
|
Wos |
000244250200008 |
Publication Date |
2007-02-09 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| 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 |
|
| Notes |
|
Approved |
Most recent IF: 2.965; 2007 IF: 3.044 |
| Call Number |
UA @ lucian @ c:irua:63628 |
Serial |
3381 |
| Permanent link to this record |
| |
|
| |
| Author |
Nikolaev, A.V.; Michel, K.H. |
| Title |
Symmetry lowering at the structural phase transitions in NpO2 and UO2 |
Type |
A1 Journal article |
| Year |
2003 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
| Volume |
68 |
Issue |
5 |
Pages |
054112-054112,7 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
The structural phase transitions with electric-quadrupole long-range order in NpO2 (Fm (3) over barm-->Pn (3) over barm) and UO2 (Fm (3) over barm-->Pa (3) over bar) are analyzed from a group theoretical point of view. In both cases, the symmetry lowering involves three quadrupolar components belonging to the irreducible representation T-2g (Gamma(5)) of O-h and condensing in a triple-q structure at the X point of the Brillouin zone. The Pa (3) over bar structure is close to Pn (3) over barm, but allows for oxygen displacements. The Pa (3) over bar ordering leads to an effective electrostatic attraction between electronic quadrupoles while the Pn (3) over barm ordering results in a repulsion between them. It is concluded that the Pn (3) over barm structure can be stabilized only through some additional process such as strengthening of the chemical bonding between Np and O. We also derive the relevant structure-factor amplitudes for Pn (3) over barm and Pa (3) over bar, and the effect of domains on resonant x-ray scattering experiments. |
| Address |
|
| Corporate Author |
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Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000185240100038 |
Publication Date |
2003-08-29 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0163-1829;1095-3795; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
3.836 |
Times cited |
15 |
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 3.836; 2003 IF: NA |
| Call Number |
UA @ lucian @ c:irua:94847 |
Serial |
3405 |
| Permanent link to this record |
| |
|
| |
| Author |
Verberck, B.; Michel, K.H.; Nikolaev, A.V. |
| 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 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
|
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000238762900006 |
Publication Date |
2006-06-08 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| 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 |
|
Approved |
Most recent IF: 1.35; 2006 IF: 0.462 |
| Call Number |
UA @ lucian @ c:irua:60025 |
Serial |
3518 |
| Permanent link to this record |
| |
|
| |
| Author |
Bussmann-Holder, A.; Michel, K.H. |
| Title |
The isotope effect in hydrogen-bonded systems |
Type |
A1 Journal article |
| Year |
1998 |
Publication |
International journal of modern physics: B: condensed matter physics, statistical physics, applied physics
T2 – 1st International Conference on New Theories, Discoveries, and, Applications of Superconductors and Related Materials (New3SC-1), FEB 19-24, 19 |
Abbreviated Journal |
Int J Mod Phys B |
| Volume |
12 |
Issue |
29-31 |
Pages |
3406-3408 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
The giant isotope effect on the ferro- and antiferroelectric transition temperature upon deuteration of hydrogen-bonded systems is well known experimentally since various decades. Yet, theoretically only recently a microscopic understanding of this effect has been achieved which, specifically, took into account the geometry of the O ... H ... O bond. The implications of this modeling are multiple as numerous hydrogen-bonded organic systems show the same effects as ferro- and antiferroelectrics, i.e., cooperative proton tunneling at a well-defined temperature. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
Singapore |
Editor |
|
| Language |
|
Wos |
000079114500104 |
Publication Date |
2003-10-01 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0217-9792;1793-6578; |
ISBN |
|
Additional Links |
UA library record; WoS full record |
| Impact Factor |
0.736 |
Times cited |
|
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 0.736; 1998 IF: 0.987 |
| Call Number |
UA @ lucian @ c:irua:102920 |
Serial |
3589 |
| Permanent link to this record |
| |
|
| |
| Author |
Verberck, B.; Nikolaev, A.V.; Michel, K.H. |
| Title |
Theoretical model for the structural phase transition at the metal-insulator transition in polymerized KC60 |
Type |
A1 Journal article |
| Year |
2002 |
Publication |
Physical Review B |
Abbreviated Journal |
Phys Rev B |
| Volume |
66 |
Issue |
16 |
Pages |
165425-165425,14 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
The recently discovered structural transition in polymerized KC60 at about 50 K results in a doubling of the unit cell volume and accompanies the metal-insulator transition. Here we show that the ((a) over right arrow+(c) over right arrow,(b) over right arrow,(a) over right arrow-(c) over right arrow) superstructure results from small orientational charge density waves along the polymer chains and concomitant displacements of the surrounding K+ ions. The effect is specific for the space group Pmnn of KC60 and is absent in RbC60 and CsC60 (space group I2/m). The mechanism is relevant for the metal-insulator transition. |
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Thesis |
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Place of Publication |
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Editor |
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| Language |
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Wos |
000179286400135 |
Publication Date |
2002-10-30 |
| Series Editor |
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Series Title |
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Abbreviated Series Title |
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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 |
| Impact Factor |
3.836 |
Times cited |
10 |
Open Access |
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| Notes |
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Approved |
Most recent IF: 3.836; 2002 IF: NA |
| Call Number |
UA @ lucian @ c:irua:94907 |
Serial |
3608 |
| Permanent link to this record |
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| Author |
Michel, K.H.; Verberck, B. |
| 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 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| 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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Thesis |
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Place of Publication |
Berlin |
Editor |
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| Language |
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Wos |
000272904100091 |
Publication Date |
2009-11-12 |
| Series Editor |
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Series Title |
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Abbreviated Series Title |
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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 |
| Impact Factor |
1.674 |
Times cited |
10 |
Open Access |
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| Notes |
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Approved |
Most recent IF: 1.674; 2009 IF: 1.150 |
| Call Number |
UA @ lucian @ c:irua:80673 |
Serial |
3609 |
| Permanent link to this record |
