| Records |
| Author |
Michel, K.H.; Verberck, B. |
| Title |
Theory of rigid-plane phonon modes in layered crystals |
Type |
A1 Journal article |
| Year |
2012 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
| Volume |
85 |
Issue |
9 |
Pages |
094303-094303,11 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
The lattice dynamics of low-frequency rigid-plane modes in metallic (graphene multilayers, GML) and in insulating (hexagonal boron-nitride multilayers, BNML) layered crystals is investigated. The frequencies of shearing and compression (stretching) modes depend on the layer number N and are presented in the form of fan diagrams. The results for GML and BNML are very similar. In both cases, only the interactions (van der Waals and Coulomb) between nearest-neighbor planes are effective, while the interactions between more distant planes are screened. A comparison with recent Raman scattering results on low-frequency shear modes in GML [Tan et al., Nat. Mater., in press, doi: 10.1038/nmat3245, (2012)] is made. Relations with the low-lying rigid-plane phonon dispersions in the bulk materials are established. Master curves, which connect the fan diagram frequencies for any given N, are derived. Static and dynamic thermal correlation functions for rigid-layer shear and compression modes are calculated. The results might be of use for the interpretation of friction force experiments on multilayer crystals. |
| 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 |
000301646000006 |
Publication Date |
2012-03-19 |
| 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 |
38 |
Open Access |
|
| Notes |
; The authors are indebted to J. Maultzsch for bringing Ref. 20 to their attention. They thank D. Lamoen, F.M. Peeters, B. Trauzettel, and C. Van Haesendonck for useful discussions. This work has been financially supported by the Research Foundation Flanders (FWO). ; |
Approved |
Most recent IF: 3.836; 2012 IF: 3.767 |
Call Number  |
UA @ lucian @ c:irua:97787 |
Serial |
3619 |
| Permanent link to this record |
| |
|
| |
| Author |
Michel, K.H.; Copley, J.R.D.; Neumann, D.A. |
| Title |
Microscopic theory of orientational disorder and the orientational phase transition in solid C60 |
Type |
A1 Journal article |
| Year |
1992 |
Publication |
Physical review letters |
Abbreviated Journal |
Phys Rev Lett |
| Volume |
68 |
Issue |
19 |
Pages |
2929-2932 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
We have developed a microscopic theory which describes the orientational dynamics of C60 molecules in the face-centered-cubic phase of C60 fullerite. The molecular interaction potential and the crystal-field potential are formulated in terms of symmetry-adapted rotator functions. The phase transition to the Pa3BAR structure is driven by an active multipolar mode of T2g symmetry belonging to the l = 10 manifold. The Birman criterion is satisfied. The transition is found to be of first order. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
New York, N.Y. |
Editor |
|
| Language |
|
Wos |
A1992HT64800019 |
Publication Date |
2002-07-27 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| 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 |
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. |
| 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 |
000179286400135 |
Publication Date |
2002-10-30 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0163-1829;1095-3795; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
3.836 |
Times cited |
10 |
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 3.836; 2002 IF: NA |
| Call Number |
UA @ lucian @ c:irua:94907 |
Serial |
3608 |
| Permanent link to this record |
| |
|
| |
| Author |
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 |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
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Editor |
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| Language |
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Wos |
000185240100038 |
Publication Date |
2003-08-29 |
| 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.; 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 |
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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 |
|
| 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 |
Mattauch, S.; Heger, G.; Michel, K.H. |
| Title |
High resolution neutron and X-ray diffraction studies as a function of temperature and electric field of the ferroelectric phase transition of RDP |
Type |
A1 Journal article |
| Year |
2004 |
Publication |
Crystal research and technology |
Abbreviated Journal |
Cryst Res Technol |
| Volume |
39 |
Issue |
12 |
Pages |
1027-1054 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
Neutron and high resolution X-ray diffraction investigations on perfect single crystals of RbH2PO4 (RDP), a hydrogen bonded ferroelectric of KDP type are reported. The results of crystal structure analysis from diffraction data, below and above the paraelectric – ferroelectric phase transition, support a disorder – order character Of [PO4H2](-)-groups. The tetragonal symmetry of the paraelectric phase with the double well potential of the hydrogen atoms obtained by diffraction, results simply from a time-space average of orthorhombic symmetry. According to the group – subgroup relation between the tetragonal space group 142d and the orthorhombic Fdd2 a short range order of ferroelectric clusters in the tetragonal phase is observed. With decreasing temperature the ferroelectric clusters increase and the long range interaction between their local polarisation vectors leads to the formation of lamellar ferroelectric domains with alternating polarisation directions at T-C = 147 K. From the high resolution X-ray data it is concluded that below T-C the ferroelastic strain in the (a,b)-plane leads to micro-angle grain boundaries at the domain walls. The tilt angle is enhanced by an applied electric field parallel to the ferroelectric axis. The resulting dislocations at the domain walls persist in the paraelectric phase leading to a memory effect for the arrangement of twin lamellae. With increased electric field the phase transition temperature T-C is decreased. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
|
Place of Publication |
Berlin |
Editor |
|
| Language |
|
Wos |
000225681100001 |
Publication Date |
2004-11-12 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0232-1300;1521-4079; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
1 |
Times cited |
12 |
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 1; 2004 IF: 0.770 |
| Call Number |
UA @ lucian @ c:irua:94785 |
Serial |
1459 |
| 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 |
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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 |
Michel, K.H.; Verberck, B.; Nikolaev, A.V. |
| Title |
Anisotropic packing and one-dimensional fluctuations of C60 molecules in carbon nanotubes |
Type |
A1 Journal article |
| Year |
2005 |
Publication |
Physical review letters |
Abbreviated Journal |
Phys Rev Lett |
| Volume |
95 |
Issue |
18 |
Pages |
185506-185506,4 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
The confinement of a C-60 molecule encapsulated in a cylindrical nanotube depends on the tube radius. In small tubes with radius R-T less than or similar to 7 A, a fivefold axis of the molecule coincides with the tube axis. The interaction between C-60 molecules in the nanotube is then described by a O-2-rotor model on a 1D liquid chain with coupling between orientational and displacive correlations. This coupling leads to chain contraction. The structure factor of the 1D liquid is derived. In tubes with a larger radius the molecular centers of mass are displaced off the tube axis. The distinction of two groups of peapods with on- and off-axis molecules suggests an explanation of the apparent splitting of A(g) modes of C-60 in nanotubes measured by resonant Raman scattering. |
| 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 |
|
| Language |
|
Wos |
000232887400041 |
Publication Date |
2005-10-28 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0031-9007;1079-7114; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
8.462 |
Times cited |
40 |
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 8.462; 2005 IF: 7.489 |
| Call Number |
UA @ lucian @ c:irua:94717 |
Serial |
127 |
| Permanent link to this record |
| |
|
| |
| Author |
Michel, K.H.; Verberck, B. |
| Title |
Theory of phonon dispersions and piezoelectricity in multilayers of hexagonal boron-nitride |
Type |
A1 Journal article |
| Year |
2011 |
Publication |
Physica status solidi: B: basic research |
Abbreviated Journal |
Phys Status Solidi B |
| Volume |
248 |
Issue |
11 |
Pages |
2720-2723 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
Taking into account covalent, Coulomb and van der Waals interactions, we construct the dynamical matrix and calculate the phonon dispersion relations for multilayer crystals of hexagonal boron-nitride. Coulomb interactions account for a strong overbending of optical phonons. Applying and extending Born's long-wave theory to the case of multilayer crystals, we calculate the piezoelectric stress constant equation image as a function of the number of layers equation image. In agreement with group theory, we find that equation image for equation image even; for an uneven number equation image of layers we obtain equation image, i.e. the piezoelectric constant decreases as equation image. |
| Address |
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| Corporate Author |
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Thesis |
|
| Publisher |
|
Place of Publication |
Berlin |
Editor |
|
| Language |
|
Wos |
000297517100069 |
Publication Date |
2011-10-18 |
| 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 |
13 |
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-Vl) and the Bijzonder Onderzoeksfonds, Universiteit Antwerpen (BOF-UA). ; |
Approved |
Most recent IF: 1.674; 2011 IF: 1.316 |
| Call Number |
UA @ lucian @ c:irua:94034 |
Serial |
3618 |
| Permanent link to this record |
| |
|
| |
| Author |
Bostoen, C.; Michel, K.H. |
| Title |
Dynamics of a quadrupolar glass |
Type |
A1 Journal article |
| Year |
1991 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
| Volume |
43 |
Issue |
|
Pages |
4415-4422 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
|
| Address |
|
| Corporate Author |
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Thesis |
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| Publisher |
|
Place of Publication |
Lancaster, Pa |
Editor |
|
| Language |
|
Wos |
A1991EX92100073 |
Publication Date |
0000-00-00 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1098-0121; 0163-1829 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
3.736 |
Times cited |
33 |
Open Access |
|
| Notes |
|
Approved |
no |
| Call Number |
UA @ lucian @ c:irua:939 |
Serial |
773 |
| Permanent link to this record |
| |
|
| |
| Author |
Lamoen, D.; Michel, K.H. |
| Title |
Crystal field, orientational order, and lattice contraction in solid C60 |
Type |
A1 Journal article |
| Year |
1994 |
Publication |
The journal of chemical physics |
Abbreviated Journal |
J Chem Phys |
| Volume |
101 |
Issue |
|
Pages |
1435-1443 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
A model of the intermolecular potential in solid C-60, which is based on Born-Mayer repulsions, van der Waals attractions, and electrostatic multipoles, is presented. The potential is expanded in terms of multipolar rotator functions. The orientation-orientation interaction and the crystal field are calculated. The orientational phase transition to the Pa3 phase is studied with the methods of statistical mechanics. The discontinuity of the order parameter at the transition and the temperature evolution of the order parameter are calculated. The lattice contraction at the phase transition is evaluated. The influence of the lattice contraction on the crystal field and on the orientational order is studied. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
New York, N.Y. |
Editor |
|
| Language |
|
Wos |
A1994NW97900058 |
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 |
39 |
Open Access |
|
| Notes |
|
Approved |
CHEMISTRY, PHYSICAL 54/144 Q2 # PHYSICS, ATOMIC, MOLECULAR & CHEMICAL 9/35 Q2 # |
| Call Number |
UA @ lucian @ c:irua:9361 |
Serial |
554 |
| Permanent link to this record |
| |
|
| |
| Author |
Lynden-Bell, R.M.; Michel, K.H. |
| Title |
Translation-rotation coupling, phase transitions and elastic phenomena in orientationally disordered crystals |
Type |
A1 Journal article |
| Year |
1994 |
Publication |
Reviews of modern physics |
Abbreviated Journal |
Rev Mod Phys |
| Volume |
66 |
Issue |
|
Pages |
721-762 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
|
| Address |
|
| Corporate Author |
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Thesis |
|
| Publisher |
|
Place of Publication |
New York |
Editor |
|
| Language |
|
Wos |
A1994PG73600003 |
Publication Date |
2002-09-05 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0034-6861;1539-0756; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
29.604 |
Times cited |
128 |
Open Access |
|
| Notes |
|
Approved |
no |
| Call Number |
UA @ lucian @ c:irua:9359 |
Serial |
3702 |
| Permanent link to this record |
| |
|
| |
| Author |
Lamoen, D.; Michel, K.H. |
| Title |
Molecular structure, crystal field and orientational order in solid C60 |
Type |
H1 Book chapter |
| Year |
1994 |
Publication |
|
Abbreviated Journal |
|
| Volume |
|
Issue |
|
Pages |
183-202 |
| Keywords |
H1 Book chapter; Condensed Matter Theory (CMT) |
| Abstract |
|
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
s.l. |
Editor |
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| Language |
|
Wos |
A1994BE86T00011 |
Publication Date |
0000-00-00 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
|
ISBN |
0-7923-3109-5 |
Additional Links |
UA library record; WoS full record; |
| Impact Factor |
|
Times cited |
|
Open Access |
|
| Notes |
|
Approved |
|
| Call Number |
UA @ lucian @ c:irua:9355 |
Serial |
2186 |
| Permanent link to this record |
| |
|
| |
| 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 |
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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 |
000288783700005 |
Publication Date |
2011-03-24 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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| 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 |
Tsvyashchenko, A.V.; Nikolaev, A.V.; Velichkov, A.I.; Salamatin, A.V.; Fomicheva, L.N.; Ryasny, G.K.; Sorokin, A.A.; Kochetov, O.I.; Budzynski, M.; Michel, K.H. |
| Title |
Lowering of the spatial symmetry at the gamma ->alpha phase transition in cerium |
Type |
A1 Journal article |
| Year |
2010 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
| Volume |
82 |
Issue |
9 |
Pages |
1-4 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
Using time-differential perturbed angular correlation spectroscopy we have measured the electric field gradient (EFG) at 111Cd probe nuclei in solid Ce in a pressure range up to 8 GPa. Covering various allotropic phases of Ce, we find that the value of the EFG in the cubic α phase is almost four times larger than in the cubic γ phase and close to values in the noncubic phases α′ and α″. These results together with the differences in time modulation of the spectra are interpreted as evidence for quadrupolar electronic charge-density ordering and symmetry lowering at the γ→α transition while the lattice remains face-centered cubic |
| 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 |
000282004400001 |
Publication Date |
2010-09-16 |
| Series Editor |
|
Series Title |
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Abbreviated Series Title |
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| 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 |
11 |
Open Access |
|
| Notes |
; This work is supported by the Program of the Presidium of the Russian Academy of Sciences “Physics of Strongly Compressed Matter.” We are grateful to S. M. Stishov, B. Verberck, A. N. Grum-Grzhimailo, V. B. Brudanin and G. Heger for support of this work and discussion of the results. ; |
Approved |
Most recent IF: 3.836; 2010 IF: 3.774 |
| Call Number |
UA @ lucian @ c:irua:85464 |
Serial |
1854 |
| Permanent link to this record |
| |
|
| |
| 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. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
Berlin |
Editor |
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| Language |
|
Wos |
000272904100091 |
Publication Date |
2009-11-12 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0370-1972; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
1.674 |
Times cited |
10 |
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 1.674; 2009 IF: 1.150 |
| Call Number |
UA @ lucian @ c:irua:80673 |
Serial |
3609 |
| Permanent link to this record |
| |
|
| |
| Author |
Michel, K.H.; Verberck, B. |
| Title |
Theory of elastic and piezoelectric effects in two-dimensional hexagonal boron nitride |
Type |
A1 Journal article |
| Year |
2009 |
Publication |
Physical review : B : solid state |
Abbreviated Journal |
Phys Rev B |
| Volume |
80 |
Issue |
22 |
Pages |
224301,1-224301,10 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
Starting from an empirical force constant model of valence interactions and calculating by Ewalds method the ion-ion force constants, we derive the dynamical matrix for a monolayer crystal of hexagonal boron nitride (h-BN). The phonon dispersion relations are calculated. The interplay between valence and Coulomb forces is discussed. It is shown by analytical methods that the longitudinal and the transverse optical (LO and TO) phonon branches for in-plane motion are degenerate at the Γ point of the Brillouin zone. Away from Γ, the LO branch exhibits pronounced overbending. It is found that the nonanalytic Coulomb contribution to the dynamical matrix causes a linear increase of the LO branch with increasing wave vector starting at Γ. This effect is general for two-dimensional (2D) ionic crystals. Performing a long-wavelength expansion of the dynamical matrix, we use Borns perturbation method to calculate the elastic constants (tension coefficients). Since the crystal is noncentrosymmetric, internal displacements due to relative shifts between the two sublattices (B and N) contribute to the elastic constants. These internal displacements are responsible for piezoelectric and dielectric phenomena. The piezoelectric stress constant and the dielectric susceptibility of 2D h-BN are calculated. |
| 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 |
|
Wos |
000273228500045 |
Publication Date |
2009-12-21 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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| 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 |
96 |
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 3.836; 2009 IF: 3.475 |
| Call Number |
UA @ lucian @ c:irua:80576 |
Serial |
3616 |
| Permanent link to this record |
| |
|
| |
| Author |
Nikolaev, A.V.; Michel, K.H. |
| Title |
Elusive s-f intrasite interactions and double exchange in solids: ferromagnetic versus nonmagnetic ground state |
Type |
A1 Journal article |
| Year |
2009 |
Publication |
Journal of experimental and theoretical physics |
Abbreviated Journal |
J Exp Theor Phys+ |
| Volume |
109 |
Issue |
2 |
Pages |
286-292 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
From the theory of many-electron states in atoms, we know that there exists a strong Coulomb repulsion, which results in the electronic term structure of atoms and is responsible for Hunds rules. By expanding the Coulomb on-site repulsion into a multipolar series, we derive this interaction and show that it is also present in solids as a correlation effect, which means that the interaction requires a multideterminant version of the Hartree-Fock method. Of particular interest is the case where this interaction couples states of localized ( f) and delocalized ( s) electrons. We show that the interaction is bilinear in the creation/annihilation operators for localized electrons and bilinear in the operators for conduction electrons. To study the coupling, we consider a simple model in the framework of an effective limited configuration interaction method with one localized f-electron and one itinerant s-electron per crystal site. The on-site multipole interaction between the f- and s-electrons is explicitly taken into account. It is shown that depending on the low-lying excitation spectrum imposed by the crystal electric field, the model can lead not only to ferromagnetism but also to a nonmagnetic state. The model is relevant for solids with localized and itinerant electron states. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
Woodbury, N.Y. |
Editor |
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| Language |
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Wos |
000270506500014 |
Publication Date |
2009-09-18 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1063-7761;1090-6509; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
1.196 |
Times cited |
3 |
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 1.196; 2009 IF: 0.871 |
| Call Number |
UA @ lucian @ c:irua:79163 |
Serial |
1027 |
| Permanent link to this record |
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| |
| Author |
Michel, K.H.; Verberck, B. |
| Title |
Theory of the evolution of phonon spectra and elastic constants from graphene to graphite |
Type |
A1 Journal article |
| Year |
2008 |
Publication |
Physical review : B : solid state |
Abbreviated Journal |
Phys Rev B |
| Volume |
78 |
Issue |
8 |
Pages |
085424,1-085424,17 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
We present a unified theory of the phonon dispersions and elastic properties of graphene, graphite, and graphene multilayer systems. Starting from a fifth-nearest-neighbor force-constant model derived from full in-plane phonon dispersions of graphite [Mohr et al., Phys. Rev. B 76, 035439 (2007)], we use Born's long-wave method to calculate the tension and bending coefficients of graphene. Extending the model by interplanar interactions, we study the phonon dispersions and the elastic constants of graphite, and the phonon spectra of graphene multilayers. We find that the inner displacement terms due to sublattice shifts between inequivalent C atoms are quantitatively important in determining the elastomechanical properties of graphene and of graphite. The overall agreement between theory and experiment is very satisfactory. We investigate the evolution from graphene to graphite by studying the increase in the rigid plane optical mode as a function of the number of layers N. At N=10 the graphite value B2g1127 cm−1 is attained within a few percent. |
| 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 |
000259406900106 |
Publication Date |
2008-08-21 |
| Series Editor |
|
Series Title |
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Abbreviated Series Title |
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| 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 |
72 |
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 3.836; 2008 IF: 3.322 |
| Call Number |
UA @ lucian @ c:irua:76527 |
Serial |
3622 |
| Permanent link to this record |
| |
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| |
| Author |
Michel, K.H.; Verberck, B. |
| Title |
Theory of the elastic constants of graphite and graphene |
Type |
A1 Journal article |
| Year |
2008 |
Publication |
Physica status solidi: B: basic research |
Abbreviated Journal |
Phys Status Solidi B |
| Volume |
245 |
Issue |
10 |
Pages |
2177-2180 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
Born's long wave method is used to study the elastic properties of graphite and graphene. Starting from an empirical force constant model derived from full inplane phonon dispersions of graphite [Mohr et al., Phys. Rev. B 76, 035439 (2007)] we calculate the tension coefficients of graphene. Extending the model by interplanar interactions, we calculate the elastic constants of graphite. The agreement of our theoretical values with inelastic x-ray scattering results on elastic constants of graphite [Bosak et al., Phys. Rev. B 75, 153408 (2007)] is very satisfactory. |
| 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 |
000260581800066 |
Publication Date |
2008-08-25 |
| Series Editor |
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Series Title |
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Abbreviated Series Title |
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| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0370-1972; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
1.674 |
Times cited |
47 |
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 1.674; 2008 IF: 1.166 |
| Call Number |
UA @ lucian @ c:irua:75660 |
Serial |
3621 |
| Permanent link to this record |
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| |
| Author |
Verberck, B.; Michel, K.H. |
| Title |
Anisotropic packing of C-70 molecules in carbon nanotubes |
Type |
A1 Journal article |
| Year |
2007 |
Publication |
Physica status solidi B-basic solid state physics |
Abbreviated Journal |
Phys Status Solidi B |
| Volume |
244 |
Issue |
11 |
Pages |
4279-4282 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
|
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
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Editor |
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| Language |
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Wos |
000251355800092 |
Publication Date |
2007-10-19 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0370-1972;1521-3951; |
ISBN |
|
Additional Links |
UA library record; WoS full record |
| Impact Factor |
1.674 |
Times cited |
|
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 1.674; 2007 IF: 1.071 |
| Call Number |
UA @ lucian @ c:irua:67350 |
Serial |
128 |
| Permanent link to this record |
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| |
| 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 |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
New York, N.Y. |
Editor |
|
| Language |
|
Wos |
000249459800002 |
Publication Date |
2007-02-20 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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| 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 |
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| |
| 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 |
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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 |
000243895600128 |
Publication Date |
2007-01-17 |
| Series Editor |
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Series Title |
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Abbreviated Series Title |
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| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
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 |
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| |
| 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 |
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| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
New York, N.Y. |
Editor |
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| Language |
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Wos |
000244250200008 |
Publication Date |
2007-02-09 |
| 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 |
|
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 |
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| |
| 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 |
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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 |
000239426800113 |
Publication Date |
2006-07-22 |
| Series Editor |
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Series Title |
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Abbreviated Series Title |
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| Series Volume |
|
Series Issue |
|
Edition |
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| 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 |
| |
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| |
| 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 |
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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 |
000238762900006 |
Publication Date |
2006-06-08 |
| 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 |
|
Edition |
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| 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 |
| |
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| |
| Author |
Lamoen, D.; Michel, K.H. |
| Title |
Microscopic theory of thermoelastic phenomena and pressure dependence in solid C60 |
Type |
A1 Journal article |
| Year |
1993 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
| Volume |
48 |
Issue |
2 |
Pages |
807-813 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
A microscopic theory for the coupling of molecular orientations with acoustic lattice displacements is proposed. The relevant interaction is quadratic in the orientational-order-parameter variables and linear in longitudinal strains. The coupling is evaluated for a complex molecular structure. The intermolecular potential is obtained from interaction centers placed at nuclei and at the centers of interatomic bonds. The free energy is derived and the experimental consequences of the theory are studied. The Clausius-Clapeyron equation for orientational melting is obtained. The theory explains the decrease of the lattice constant at the first-order phase transition and the increase of the transition temperature with applied pressure. |
| 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 |
A1993LM88500014 |
Publication Date |
2002-07-27 |
| Series Editor |
|
Series Title |
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Abbreviated Series Title |
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| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0163-1829;1095-3795; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
3.736 |
Times cited |
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 |
Copley, J.R.D.; Michel, K.H. |
| Title |
Neutron and X-ray scattering cross sections of orientationally disordered solid C60 |
Type |
A1 Journal article |
| Year |
1993 |
Publication |
Journal Of Physics-Condensed Matter |
Abbreviated Journal |
J Phys-Condens Mat |
| Volume |
5 |
Issue |
|
Pages |
4353-4370 |
| Keywords |
A1 Journal article; Electron Microscopy for Materials Science (EMAT); |
| Abstract |
|
| Address |
|
| Corporate Author |
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Thesis |
|
| Publisher |
|
Place of Publication |
London |
Editor |
|
| Language |
|
Wos |
A1993LK74100008 |
Publication Date |
0000-00-00 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0953-8984 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
2.346 |
Times cited |
34 |
Open Access |
|
| Notes |
|
Approved |
MATERIALS SCIENCE, MULTIDISCIPLINARY 96/271 Q2 # |
| Call Number |
UA @ lucian @ c:irua:5778 |
Serial |
2297 |
| Permanent link to this record |
| |
|
| |
| Author |
Lamoen, D.; Michel, K.H. |
| Title |
Crystal field and molecular structure of solid C60 |
Type |
A1 Journal article |
| Year |
1993 |
Publication |
Zeitschrift für Physik : B : condensed matter |
Abbreviated Journal |
|
| Volume |
92 |
Issue |
|
Pages |
323-330 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
The crystal field in the orientationally disordered phase of C90-fullerite is derived from an intermolecular potential model, which takes into account the geometric difference between double bonds and single bonds. The molecules are modelled as rigid bodies, atoms and single bonds are treated as single interaction centers, while double bonds are described by a distribution of interaction centers along the bond. The crystal field is expanded in terms of cubic rotator functions. The calculated expansion coefficients are compared with empirical values derived from diffraction data. The angular dependence of the crystal field, resulting from an anticlockwise rotation of the molecule around the [111] axis, exhibits an absolute and a secondary minimum at angles of 98-degrees and 38-degrees respectively. The self interaction of the molecule in a deformable lattice is investigated. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
Berlin |
Editor |
|
| Language |
|
Wos |
A1993MC88000005 |
Publication Date |
2005-03-25 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0722-3277;1434-6036; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
|
Times cited |
25 |
Open Access |
|
| Notes |
|
Approved |
PHYSICS, CONDENSED MATTER 11/54 Q1 # |
| Call Number |
UA @ lucian @ c:irua:5777 |
Serial |
553 |
| 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 |
