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	Author	Lamoen, D.; Michel, K.H.
	Title	Coupling of orientational and translational modes in solid C60 and C70			Type	A1 Journal article
	Year	1999	Publication	Phase transitions	Abbreviated Journal	Phase Transit
	Volume	67	Issue		Pages	789
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	New York	Editor
	Language		Wos	000079806300017	Publication Date	2007-07-08
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0141-1594;1029-0338;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.06	Times cited	2	Open Access
	Notes				Approved	Most recent IF: 1.06; 1999 IF: 0.622
	Call Number	UA @ lucian @ c:irua:27830			Serial	537
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
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	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
	Corporate Author				Thesis
	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	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
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	Author	Bussmann-Holder, A.; Michel, K.H.
	Title	Bond geometry and phase transition mechanism of H-bonded ferroelectricity			Type	A1 Journal article
	Year	1998	Publication	Physical review letters	Abbreviated Journal	Phys Rev Lett
	Volume	80	Issue		Pages	2173-2176
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	New York, N.Y.	Editor
	Language		Wos	000072385400037	Publication Date	2002-07-27
	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	81	Open Access
	Notes				Approved	Most recent IF: 8.462; 1998 IF: 6.017
	Call Number	UA @ lucian @ c:irua:23987			Serial	246
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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
	Corporate Author				Thesis
	Publisher		Place of Publication	Berlin	Editor
	Language		Wos	000260581800066	Publication Date	2008-08-25
	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	47	Open Access
	Notes				Approved	Most recent IF: 1.674; 2008 IF: 1.166
	Call Number	UA @ lucian @ c:irua:75660			Serial	3621
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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
	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
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	Author	Michel, K.H.; Neek-Amal, M.; Peeters, F.M.
	Title	Static flexural modes and piezoelectricity in 2D and layered crystals			Type	A1 Journal article
	Year	2016	Publication	Physica status solidi: B: basic research	Abbreviated Journal	Phys Status Solidi B
	Volume	253	Issue	253	Pages	2311-2315
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Piezo- and flexoelectricity are manifestations of electromechanical coupling in solids with potential applications in nanoscale materials. Naumov etal. [Phys. Rev. Lett. 102, 217601 (2009)] have shown by first principles calculations that a monolayer BN sheet becomes macroscopically polarized in-plane when in a corrugated state. Here, we investigate the interplay of layer corrugation and in-plane polarization by atomistic lattice dynamics. We treat the coupling between static flexural modes and in-plane atomic ion displacements as an anharmonic effect, similar to the membrane effect that is at the origin of negative thermal expansion in layered crystals. We have derived analytical expressions for the corrugation-induced static in-plane strains and the optical displacements with the resulting polarization response functions. Beyond h-BN, the theory applies to transition metal dichalcogenides and dioxides. Numerical calculations show that the effects are considerably stronger for 2D h-BN than for 2H-MoS2.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Berlin	Editor
	Language		Wos	000390339000002	Publication Date	2016-10-21
	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	5	Open Access
	Notes	; The authors acknowledge useful discussions with L. Wirtz, A. Molina-Sanchez, and C. Sevik. This work was supported by the ESF-Eurographene project CONGRAN, and the Flemish Science Foundation (FWO-Vl). ;			Approved	Most recent IF: 1.674
	Call Number	UA @ lucian @ c:irua:140309			Serial	4462
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	Author	Michel, K.H.; Costamagna; Peeters, F.M.
	Title	Theory of thermal expansion in 2D crystals			Type	A1 Journal article
	Year	2015	Publication	Physica status solidi: B: basic research	Abbreviated Journal	Phys Status Solidi B
	Volume	252	Issue	252	Pages	2433-2437
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The thermal expansion alpha(T) in layered crystals is of fundamental and technological interest. As suggested by I. M. Lifshitz in 1952, in thin solid films (crystalline membranes) a negative contribution to alpha(T) is due to anharmonic couplings between in-plane stretching modes and out-of-plane bending (flexural modes). Genuine in-plane anharmonicities give a positive contribution to alpha(T). The competition between these two effects can lead to a change of sign (crossover) from a negative value of alpha(T) in a temperature (T) range T <= T-alpha to a positive value of alpha(T) for T > T-alpha in layered crystals. Here, we present an analytical lattice dynamical theory of these phenomena for a two-dimensional (2D) hexagonal crystal. We start from a Hamiltonian that comprises anharmonic terms of third and fourth order in the lattice displacements. The in-plane and out-of-plane contributions to the thermal expansion are studied as functions of T for crystals of different sizes. Besides, renormalization of the flexural mode frequencies plays a crucial role in determining the crossover temperature T-alpha. Numerical examples are given for graphene where the anharmonic couplings are determined from experiments. The theory is applicable to other layer crystals wherever the anharmonic couplings are known. (C) 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Berlin	Editor
	Language		Wos	000364690400014	Publication Date	2015-08-06
	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	21	Open Access
	Notes	; We thank B. Verberck, D. Lamoen, and A. Dobry for useful comments. We acknowledge funding from the FWO (Belgium)-MINCyT (Argentina) collaborative research project. This work is supported by the Euro GRAPHENE project CONGRAN. ;			Approved	Most recent IF: 1.674; 2015 IF: 1.489
	Call Number	UA @ lucian @ c:irua:130281			Serial	4264
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	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
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	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
	Corporate Author				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
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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.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Berlin	Editor
	Language		Wos	000272904100091	Publication Date	2009-11-12
	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	10	Open Access
	Notes				Approved	Most recent IF: 1.674; 2009 IF: 1.150
	Call Number	UA @ lucian @ c:irua:80673			Serial	3609
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	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
	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
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	Author	Michel, K.H.; Nikolaev, A.V.
	Title	Theory of distinct crystal structures of polymerized fullerides AC₆₀, A=K, Rb, Cs: the specific role of alkalis			Type	A1 Journal article
	Year	2000	Publication	Physical review letters	Abbreviated Journal	Phys Rev Lett
	Volume	85	Issue		Pages	3197-3200
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	New York, N.Y.	Editor
	Language		Wos	000089807800033	Publication Date	2002-07-27
	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	16	Open Access
	Notes				Approved	Most recent IF: 8.462; 2000 IF: 6.462
	Call Number	UA @ lucian @ c:irua:34339			Serial	3615
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	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
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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
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000251355800092	Publication Date	2007-10-19
	Series Editor		Series Title		Abbreviated Series Title
	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
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	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
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	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
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	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				Thesis
	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
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	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
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	Author	Nikolaev, A.V.; Prassides, K.; Michel, K.H.
	Title	Charge transfer and polymer phases in AC₆₀ (A=K, Rb, Cs) fullerides			Type	A1 Journal article
	Year	1998	Publication	The journal of chemical physics	Abbreviated Journal	J Chem Phys
	Volume	108	Issue		Pages	4912-4923
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	New York, N.Y.	Editor
	Language		Wos	000072588400025	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	2.965	Times cited	14	Open Access
	Notes				Approved	Most recent IF: 2.965; 1998 IF: 3.147
	Call Number	UA @ lucian @ c:irua:23985			Serial	338
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	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
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	Author	Verberck, B.; Michel, K.H.; Nikolaev, A.V.
	Title	Crystal structures of polymerized fullerides AC₆₀, A=K, Rb, Cs, and alkali-mediated interactions			Type	A1 Journal article
	Year	2002	Publication	The journal of chemical physics	Abbreviated Journal	J Chem Phys
	Volume	116	Issue	23	Pages	10462-10474
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Starting from a model of rigid interacting C-60 polymer chains on an orthorhombic lattice, we study the mutual orientation of the chains and the stability of the crystalline structures Pmnn and I2/m. We take into account (i) van der Waals interactions and electric quadrupole interactions between C-60 monomers on different chains as well as (ii) interactions of the monomers with the surrounding alkali atoms. The direct interactions (i) always lead to an antiferrorotational structure Pmnn with alternate orientation of the C-60 chains in planes (001). The interactions (ii) with the alkalis consist of two parts: translation-rotation (TR) coupling where the orientations of the chains interact with displacements of the alkalis, and quadrupolar electronic polarizability (ep) coupling, where the electric quadrupoles on the C-60 monomers interact with induced quadrupoles due to excited electronic d-states of the alkalis. Both interactions (ii) lead to an effective orientation-orientation interaction between the C-60 chains and always favor the ferrorotational structure I2/m, where C-60 chains have a same orientation. The structures Pmnn for KC60 and I2/m for Rb- and CsC60 are the result of a competition between the direct interaction (i) and the alkali-mediated interactions (ii). In Rb- and CsC60 the latter are found to be dominant, the preponderant role being played by the quadrupolar electronic polarizability of the alkali ions. (C) 2002 American Institute of Physics.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	New York, N.Y.	Editor
	Language		Wos	000175905800044	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	2.965	Times cited	12	Open Access
	Notes				Approved	Most recent IF: 2.965; 2002 IF: 2.998
	Call Number	UA @ lucian @ c:irua:103350			Serial	578
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	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
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	Author	Neek-Amal, M.; Beheshtian, J.; Sadeghi, A.; Michel, K.H.; Peeters, F.M.
	Title	Boron nitride mono layer : a strain-tunable nanosensor			Type	A1 Journal article
	Year	2013	Publication	The journal of physical chemistry: C : nanomaterials and interfaces	Abbreviated Journal	J Phys Chem C
	Volume	117	Issue	25	Pages	13261-13267
	Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
	Abstract	The influence of triaxial in-plane strain on the electronic properties of a hexagonal boron-nitride sheet is investigated using density functional theory. Different from graphene, the triaxial strain localizes the molecular orbitals of the boron-nitride flake in its center depending on the direction of the applied strain. The proposed technique for localizing the molecular orbitals that are close to the Fermi level in the center of boron nitride flakes can be used to actualize engineered nanosensors, for instance, to selectively detect gas molecules. We show that the central part of the strained flake adsorbs polar molecules more strongly as compared with an unstrained sheet.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Washington, D.C.	Editor
	Language		Wos	000321236400041	Publication Date	2013-06-03
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1932-7447;1932-7455;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.536	Times cited	38	Open Access
	Notes	; This work was supported by the EU-Marie Curie IIF postdoc Fellowship/299855 (for M.N.-A.), the ESF EuroGRAPHENE project CONGRAN, the Flemish Science Foundation (FWO-VI), and the Methusalem Funding of the Flemish government. AS. would like to thank the Universiteit Antwerpen for its hospitality. ;			Approved	Most recent IF: 4.536; 2013 IF: 4.835
	Call Number	UA @ lucian @ c:irua:109829			Serial	249
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	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
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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
	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
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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
	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
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	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				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
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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
	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