| |
Records |
Links |
|
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 |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
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 |
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 |
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 |
|
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 |
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 |
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 |
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 |
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 |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
s.l. |
Editor |
|
|
| |
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 |
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 |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
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 |
|
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 |
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 |
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 |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
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 |
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 |
Michel, K.H.; Copley, J.R.D. |
|
| |
Title |
Orientational mode coupling, diffuse scattering, and the order-disorder phase transition in solid C60 |
Type |
A3 Journal article |
| |
Year |
1997 |
Publication |
Zeitschrift für Physik: B: condensed matter and quanta |
Abbreviated Journal |
|
|
| |
Volume |
103 |
Issue |
|
Pages |
369-376 |
|
| |
Keywords |
A3 Journal article; Condensed Matter Theory (CMT) |
|
| |
Abstract |
|
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
Berlin |
Editor |
|
|
| |
Language |
|
Wos |
A1997XL52100005 |
Publication Date |
0000-00-00 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0340-224x |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
|
Times cited |
21 |
Open Access |
|
|
| |
Notes |
|
Approved |
Most recent IF: NA |
|
| |
Call Number |
UA @ lucian @ c:irua:21181 |
Serial |
2517 |
|
| Permanent link to this record |
