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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
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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	Verberck, B.; Michel, K.H.; Nikolaev, A.V.
	Title	The C₆₀ molecules in (C₆₀)_N@SWCNT peapods: crystal field, intermolecular interactions and dynamics			Type	A1 Journal article
	Year	2006	Publication	Fullerenes, nanotubes, and carbon nanostructures	Abbreviated Journal	Fuller Nanotub Car N
	Volume	14	Issue	2/3	Pages	171-178
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000238762900006	Publication Date	2006-06-08
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1536-383X;1536-4046;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.35	Times cited	10	Open Access
	Notes				Approved	Most recent IF: 1.35; 2006 IF: 0.462
	Call Number	UA @ lucian @ c:irua:60025			Serial	3518
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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.; Nikolaev, A.V.; Michel, K.H.
	Title	Theoretical model for the structural phase transition and the metal-insulator transition in polymerized KC₆₀			Type	A1 Journal article
	Year	2004	Publication	Fullerenes, nanotubes, and carbon nanostructures T2 – 6th Biennial International Workshop on Fullerenes and Atomic Clusters, JUN 30-JUL 04, 2003, St Petersburg, RUSSIA	Abbreviated Journal	Fuller Nanotub Car N
	Volume	12	Issue	1-2	Pages	243-252
	Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
	Abstract	The recently discovered structural phase transition in Polymerized KC60 at about 50K leads to a doubling of the unit cell volume and is accompanied by a metal-insulator transition. Here, we show that the ((a) over right arrow + (c) over right arrow, (b) over right arrow, (a) over right arrow – (c) over right arrow) superstructure results from orientational charge density waves along the polymer chains and correlated displacements of the K+ ions. The presented model can also account for the metal-insulator transition. The effect is specific for the space group Pmnn of KC60 and is absent in both Rb- and CsC60 (space group 12/m), in agreement with the present experimental knowledge of these compounds.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000220551600040	Publication Date	2004-03-15
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1536-383X;1536-4046;	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	1.35	Times cited		Open Access
	Notes				Approved	Most recent IF: 1.35; 2004 IF: 1.117
	Call Number	UA @ lucian @ c:irua:103259			Serial	3607
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	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
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		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
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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.; Nikolaev, A.V.; Verberck, B.
	Title	Theory of crystal structures of polymerized C₆₀-fullerite and fullerides AC₆₀, A=K, Rb, Cs			Type	H1 Book chapter
	Year	2001	Publication		Abbreviated Journal
	Volume		Issue		Pages
	Keywords	H1 Book chapter; Condensed Matter Theory (CMT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	s.l.	Editor
	Language		Wos		Publication Date	0000-00-00
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume	462-465	Series Issue		Edition
	ISSN		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:36883			Serial	3614
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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	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
	Corporate Author				Thesis
	Publisher		Place of Publication	Lancaster, Pa	Editor
	Language		Wos	000273228500045	Publication Date	2009-12-21
	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	96	Open Access
	Notes				Approved	Most recent IF: 3.836; 2009 IF: 3.475
	Call Number	UA @ lucian @ c:irua:80576			Serial	3616
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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	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
	Corporate Author				Thesis
	Publisher		Place of Publication	Lancaster, Pa	Editor
	Language		Wos	000259406900106	Publication Date	2008-08-21
	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	72	Open Access
	Notes				Approved	Most recent IF: 3.836; 2008 IF: 3.322
	Call Number	UA @ lucian @ c:irua:76527			Serial	3622
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	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