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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	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
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		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
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	Author	Michel, K.H.; Costamagna; Peeters, F.M.
	Title	Theory of anharmonic phonons in two-dimensional crystals			Type	A1 Journal article
	Year	2015	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	91	Issue	91	Pages	134302
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Anharmonic effects in an atomic monolayer thin crystal with honeycomb lattice structure are investigated by analytical and numerical lattice dynamical methods. Starting from a semiempirical model for anharmonic couplings of third and fourth orders, we study the in-plane and out-of-plane (flexural) mode components of the generalized wave vector dependent Gruneisen parameters, the thermal tension and the thermal expansion coefficients as a function of temperature and crystal size. From the resonances of the displacement-displacement correlation functions, we obtain the renormalization and decay rate of in-plane and flexural phonons as a function of temperature, wave vector, and crystal size in the classical and in the quantum regime. Quantitative results are presented for graphene. There, we find that the transition temperature T-alpha from negative to positive thermal expansion is lowered with smaller system size. Renormalization of the flexural mode has the opposite effect and leads to values of T-alpha approximate to 300 K for systems of macroscopic size. Extensive numerical analysis throughout the Brillouin zone explores various decay and scattering channels. The relative importance of normal and umklapp processes is investigated. The work is complementary to crystalline membrane theory and computational studies of anharmonic effects in two-dimensional crystals.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Lancaster, Pa	Editor
	Language		Wos	000353031000001	Publication Date	2015-04-17
	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	38	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 EuroGRAPHENE project CONGRAN. ;			Approved	Most recent IF: 3.836; 2015 IF: 3.736
	Call Number	UA @ lucian @ c:irua:132512			Serial	4263
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	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	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
	Corporate Author				Thesis
	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
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	Author	Beheshtian, J.; Sadeghi, A.; Neek-Amal, M.; Michel, K.H.; Peeters, F.M.
	Title	Induced polarization and electronic properties of carbon-doped boron nitride nanoribbons			Type	A1 Journal article
	Year	2012	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	86	Issue	19	Pages	195433-195438
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The electronic properties of boron nitride nanoribbons (BNNRs) doped with a line of carbon atoms are investigated using density functional calculations. By replacing a line of alternating B and N atoms with carbons, three different configurations are possible depending on the type of the atoms which bond to the carbons. We found very different electronic properties for these configurations: (i) the NCB arrangement is strongly polarized with a large dipole moment having an unexpected direction, (ii) the BCB and NCN arrangements are nonpolar with zero dipole moment, (iii) the doping by a carbon line reduces the band gap regardless of the local arrangement of the borons and the nitrogens around the carbon line, and (iv) the polarization and energy gap of the carbon-doped BNNRs can be tuned by an electric field applied parallel to the carbon line. Similar effects were found when either an armchair or zigzag line of carbon was introduced.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000311694200006	Publication Date	2012-11-29
	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	41	Open Access
	Notes	; We would like to thank J. M. Pereira and S. Goedecker for helpful discussions. This work was supported by the Flemish Science Foundation (FWO-Vl), the ESF-EuroGRAPHENE project CONGRAN. M. N.-A is supported by EU-Marie Curie IIF postdoc Fellowship/299522. ;			Approved	Most recent IF: 3.836; 2012 IF: 3.767
	Call Number	UA @ lucian @ c:irua:105136			Serial	1603
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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	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	Phonon dispersions and piezoelectricity in bulk and multilayers of hexagonal boron nitride			Type	A1 Journal article
	Year	2011	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	83	Issue	11	Pages	115328-115328,14
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	A unified theory of phonon dispersions and piezoelectricity in bulk and multilayers of hexagonal boron nitride (h-BN) is derived. The dynamical matrix is calculated on the basis of an empirical force constant model of intralayer valence and interlayer van der Waals interactions. Coulomb interactions are calculated by Ewalds method, adapted for the three-dimensional (3D) and the multilayer case. The deformation of the ionic charge distribution with long-wave lattice displacements is taken into account. Special attention is devoted to the nonanalytic long-range Coulomb contribution to the dynamical matrix which is different for the 3D crystal and the multilayer case. Consequently there is a splitting of the transverse optical (TO) and longitudinal optical (LO) phonon branches of E1u symmetry and a discontinuity of the A2u branch at the Γ point in 3D h-BN. No such splitting and discontinuity at Γ are present in multilayer crystals with a finite number N of layers. There a diverging bundle of N overbending optical phonon branches emerges from Γ. Borns long-wave theory is applied and extended for the study of piezoelectricity in layered crystals. While 3D h-BN and h-BN multilayers with an even number of layers (symmetry D6h) are not piezoelectric, multilayers with an uneven number of Nu layers (symmetry D3h) are piezoelectric; the piezoelectric coefficient e1,11 is inversely proportional to Nu.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000288783700005	Publication Date	2011-03-24
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1098-0121;1550-235X;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.836	Times cited	82	Open Access
	Notes	; Discussions with G. Heger, B. Partoens, and F. M. Peeters are gratefully acknowledged. This work has been supported by the Flemish Science Foundation (FWO-V1) and the Bijzonder Onderzoeksfonds, Universiteit Antwerpen (BOF-UA). ;			Approved	Most recent IF: 3.836; 2011 IF: 3.691
	Call Number	UA @ lucian @ c:irua:89602			Serial	2603
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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.; 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	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
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