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Records |
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Author |
Michel, K.H.; Verberck, B. |
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Title |
Theory of elastic and piezoelectric effects in two-dimensional hexagonal boron nitride |
Type |
A1 Journal article |
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Year |
2009 |
Publication |
Physical review : B : solid state |
Abbreviated Journal |
Phys Rev B |
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Volume |
80 |
Issue |
22 |
Pages |
224301,1-224301,10 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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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. |
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Place of Publication |
Lancaster, Pa |
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Wos |
000273228500045 |
Publication Date |
2009-12-21 |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1098-0121;1550-235X; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.836 |
Times cited |
96 |
Open Access |
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Notes |
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Approved |
Most recent IF: 3.836; 2009 IF: 3.475 |
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Call Number |
UA @ lucian @ c:irua:80576 |
Serial |
3616 |
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Permanent link to this record |
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Author |
Michel, K.H.; Verberck, B. |
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Title |
Theory of rigid-plane phonon modes in layered crystals |
Type |
A1 Journal article |
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Year |
2012 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
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Volume |
85 |
Issue |
9 |
Pages |
094303-094303,11 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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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. |
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Wos |
000301646000006 |
Publication Date |
2012-03-19 |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1098-0121;1550-235X; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.836 |
Times cited |
38 |
Open Access |
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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 |
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Call Number |
UA @ lucian @ c:irua:97787 |
Serial |
3619 |
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Permanent link to this record |
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Author |
Michel, K.H.; Verberck, B. |
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Title |
Theory of the evolution of phonon spectra and elastic constants from graphene to graphite |
Type |
A1 Journal article |
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Year |
2008 |
Publication |
Physical review : B : solid state |
Abbreviated Journal |
Phys Rev B |
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Volume |
78 |
Issue |
8 |
Pages |
085424,1-085424,17 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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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. |
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Place of Publication |
Lancaster, Pa |
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Language |
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Wos |
000259406900106 |
Publication Date |
2008-08-21 |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1098-0121;1550-235X; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.836 |
Times cited |
72 |
Open Access |
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Notes |
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Approved |
Most recent IF: 3.836; 2008 IF: 3.322 |
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Call Number |
UA @ lucian @ c:irua:76527 |
Serial |
3622 |
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Permanent link to this record |
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Author |
Nikolaev, A.V.; Michel, K.H. |
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Title |
Electric quadrupole interactions and the γ-α phase transition in Ce: the role of conduction electrons |
Type |
A1 Journal article |
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Year |
2000 |
Publication |
European physical journal : B : condensed matter and complex systems |
Abbreviated Journal |
Eur Phys J B |
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Volume |
17 |
Issue |
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Pages |
15-32 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Place of Publication |
Berlin |
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Wos |
000089339900004 |
Publication Date |
2003-05-15 |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1434-6028; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
1.461 |
Times cited |
8 |
Open Access |
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Notes |
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Approved |
Most recent IF: 1.461; 2000 IF: 2.077 |
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Call Number |
UA @ lucian @ c:irua:34338 |
Serial |
888 |
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Permanent link to this record |
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Author |
Nikolaev, A.V.; Michel, K.H. |
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Title |
Quantum charge density fluctuations and the γ-α phase transition in Ce |
Type |
A1 Journal article |
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Year |
1999 |
Publication |
European physical journal : B : condensed matter and complex systems |
Abbreviated Journal |
Eur Phys J B |
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Volume |
9 |
Issue |
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Pages |
619-634 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Place of Publication |
Berlin |
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Wos |
000081615500009 |
Publication Date |
2002-08-25 |
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Series Editor |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1434-6028; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
1.461 |
Times cited |
19 |
Open Access |
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Notes |
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Approved |
Most recent IF: 1.461; 1999 IF: 1.705 |
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Call Number |
UA @ lucian @ c:irua:28504 |
Serial |
2774 |
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Permanent link to this record |
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Author |
Michel, K.H.; Verberck, B.; Nikolaev, A.V. |
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Title |
Nanotube field and one-dimensional fluctuations of C60 molecules in carbon nanotubes |
Type |
A1 Journal article |
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Year |
2005 |
Publication |
European physical journal : B : condensed matter and complex systems |
Abbreviated Journal |
Eur Phys J B |
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Volume |
48 |
Issue |
1 |
Pages |
113-124 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Berlin |
Editor |
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Language |
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Wos |
000233998600016 |
Publication Date |
2005-12-13 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1434-6028;1434-6036; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
1.461 |
Times cited |
25 |
Open Access |
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Notes |
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Approved |
Most recent IF: 1.461; 2005 IF: 1.720 |
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Call Number |
UA @ lucian @ c:irua:56408 |
Serial |
2279 |
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Permanent link to this record |
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Author |
Verberck, B.; Heresanu, V.; Rouziere, S.; Cambedouzou, J.; Launois, P.; Kovats, E.; Pekker, S.; Vliegenthart, G.A.; Michel, K.H.; Gompper, G. |
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Title |
Fullerene-cubane : X-ray scattering experiments and Monte Carlo simulations |
Type |
A1 Journal article |
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Year |
2008 |
Publication |
Fullerenes, nanotubes, and carbon nanostructures
T2 – 8th Biennial International Workshop on Fullerenes and Atomic Clusters, (IWFAC 2007), JUL 02-06, 2007, St Petersburg, RUSSIA |
Abbreviated Journal |
Fuller Nanotub Car N |
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Volume |
16 |
Issue |
5-6 |
Pages |
293-300 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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Abstract |
We report single-crystal X-ray diffuse scattering measurements on C-60.C8H8 fullerene-cubane showing that the C-60 molecules are orientationally disordered at 300 and 150K and get ordered at low temperatures. Monte Carlo simulations provide further insight in the orientational behavior of both C-60 and C8H8 molecules; low-temperature molecular orientations are predicted. |
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Place of Publication |
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Wos |
000259645200003 |
Publication Date |
2008-09-28 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1536-383X;1536-4046; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
1.35 |
Times cited |
6 |
Open Access |
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Notes |
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Approved |
Most recent IF: 1.35; 2008 IF: 0.680 |
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Call Number |
UA @ lucian @ c:irua:102640 |
Serial |
1295 |
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Permanent link to this record |
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Author |
Verberck, B.; Michel, K.H.; Nikolaev, A.V. |
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Title |
The C60 molecules in (C60)N@SWCNT peapods: crystal field, intermolecular interactions and dynamics |
Type |
A1 Journal article |
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Year |
2006 |
Publication |
Fullerenes, nanotubes, and carbon nanostructures |
Abbreviated Journal |
Fuller Nanotub Car N |
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Volume |
14 |
Issue |
2/3 |
Pages |
171-178 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
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Place of Publication |
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Wos |
000238762900006 |
Publication Date |
2006-06-08 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1536-383X;1536-4046; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
1.35 |
Times cited |
10 |
Open Access |
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Notes |
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Approved |
Most recent IF: 1.35; 2006 IF: 0.462 |
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Call Number |
UA @ lucian @ c:irua:60025 |
Serial |
3518 |
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Permanent link to this record |
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Author |
Verberck, B.; Nikolaev, A.V.; Michel, K.H. |
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Title |
Theoretical model for the structural phase transition and the metal-insulator transition in polymerized KC60 |
Type |
A1 Journal article |
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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 |
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Volume |
12 |
Issue |
1-2 |
Pages |
243-252 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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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. |
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Wos |
000220551600040 |
Publication Date |
2004-03-15 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1536-383X;1536-4046; |
ISBN |
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Additional Links |
UA library record; WoS full record |
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Impact Factor |
1.35 |
Times cited |
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Open Access |
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Notes |
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Approved |
Most recent IF: 1.35; 2004 IF: 1.117 |
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Call Number |
UA @ lucian @ c:irua:103259 |
Serial |
3607 |
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Permanent link to this record |
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Author |
Neek-Amal, M.; Beheshtian, J.; Sadeghi, A.; Michel, K.H.; Peeters, F.M. |
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Title |
Boron nitride mono layer : a strain-tunable nanosensor |
Type |
A1 Journal article |
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Year |
2013 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
J Phys Chem C |
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Volume |
117 |
Issue |
25 |
Pages |
13261-13267 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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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. |
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Place of Publication |
Washington, D.C. |
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Wos |
000321236400041 |
Publication Date |
2013-06-03 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1932-7447;1932-7455; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.536 |
Times cited |
38 |
Open Access |
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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 |
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Call Number |
UA @ lucian @ c:irua:109829 |
Serial |
249 |
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Permanent link to this record |
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Author |
Michel, K.H.; Çakir, D.; Sevik, C.; Peeters, F.M. |
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Title |
Piezoelectricity in two-dimensional materials : comparative study between lattice dynamics and ab initio calculations |
Type |
A1 Journal article |
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Year |
2017 |
Publication |
Physical review B |
Abbreviated Journal |
Phys Rev B |
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Volume |
95 |
Issue |
95 |
Pages |
125415 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
The elastic constant C-11 and piezoelectric stress constant e(1),(11) of two-dimensional (2D) dielectric materials comprising h-BN, 2H-MoS2, and other transition-metal dichalcogenides and dioxides are calculated using lattice dynamical theory. The results are compared with corresponding quantities obtained with ab initio calculations. We identify the difference between clamped-ion and relaxed-ion contributions with the dependence on inner strains which are due to the relative displacements of the ions in the unit cell. Lattice dynamics allows us to express the inner-strain contributions in terms of microscopic quantities such as effective ionic charges and optoacoustical couplings, which allows us to clarify differences in the piezoelectric behavior between h-BN and MoS2. Trends in the different microscopic quantities as functions of atomic composition are discussed. |
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Thesis |
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Publisher |
American Physical Society |
Place of Publication |
New York, N.Y |
Editor |
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Language |
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Wos |
000396013400005 |
Publication Date |
2017-03-11 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2469-9969; 2469-9950 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.836 |
Times cited |
29 |
Open Access |
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Notes |
; The authors acknowledge useful discussions with L. Wirtz and A. Molina-Sanchez. This work was supported by the Methusalem program and the Fonds voor Wetenschappelijk Onderzoek-Vlaanderen. Computational resources were provided by HPC infrastructure of the University of Antwerp (CalcUA), a division of the Flemish Supercomputer Center (VSC), which is funded by the Hercules foundation. ; |
Approved |
Most recent IF: 3.836 |
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Call Number |
UA @ lucian @ c:irua:142444 |
Serial |
4603 |
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Permanent link to this record |
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Author |
Michel, K.H.; Scuracchio, P.; Peeters, F.M. |
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Title |
Sound waves and flexural mode dynamics in two-dimensional crystals |
Type |
A1 Journal article |
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Year |
2017 |
Publication |
Physical review B |
Abbreviated Journal |
Phys Rev B |
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Volume |
96 |
Issue |
9 |
Pages |
094302 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Starting from a Hamiltonian with anharmonic coupling between in-plane acoustic displacements and outof-plane (flexural) modes, we derived coupled equations of motion for in-plane displacements correlations and flexural mode density fluctuations. Linear response theory and time-dependent thermal Green's functions techniques are applied in order to obtain different response functions. As external perturbations we allow for stresses and thermal heat sources. The displacement correlations are described by a Dyson equation where the flexural density distribution enters as an additional perturbation. The flexural density distribution satisfies a kinetic equation where the in-plane lattice displacements act as a perturbation. In the hydrodynamic limit this system of coupled equations is at the basis of a unified description of elastic and thermal phenomena, such as isothermal versus adiabatic sound motion and thermal conductivity versus second sound. The general theory is formulated in view of application to graphene, two-dimensional h-BN, and 2H-transition metal dichalcogenides and oxides. |
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Corporate Author |
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Thesis |
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Publisher |
American Physical Society |
Place of Publication |
New York, N.Y |
Editor |
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Language |
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Wos |
000409246200003 |
Publication Date |
2017-09-05 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2469-9969; 2469-9950 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.836 |
Times cited |
6 |
Open Access |
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Notes |
; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem program. ; |
Approved |
Most recent IF: 3.836 |
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Call Number |
UA @ lucian @ c:irua:145630 |
Serial |
4751 |
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Permanent link to this record |
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Author |
Scuracchio, P.; Michel, K.H.; Peeters, F.M. |
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Title |
Phonon hydrodynamics, thermal conductivity, and second sound in two-dimensional crystals |
Type |
A1 Journal article |
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Year |
2019 |
Publication |
Physical review B |
Abbreviated Journal |
Phys Rev B |
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Volume |
99 |
Issue |
14 |
Pages |
144303 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Starting from our previous work in which we obtained a system of coupled integrodifferential equations for acoustic sound waves and phonon density fluctuations in two-dimensional (2D) crystals, we derive here the corresponding hydrodynamic equations, and we study their consequences as a function of temperature and frequency. These phenomena encompass propagation and damping of acoustic sound waves, diffusive heat conduction, second sound, and Poiseuille heat flow, all of which are characterized by specific transport coefficients. We calculate these coefficients by means of correlation functions without using the concept of relaxation time. Numerical calculations are performed as well in order to show the temperature dependence of the transport coefficients and of the thermal conductivity. As a consequence of thermal tension, mechanical and thermal phenomena are coupled. We calculate the dynamic susceptibilities for displacement and temperature fluctuations and study their resonances. Due to the thermomechanical coupling, the thermal resonances such as the Landau-Placzek peak and the second-sound doublet appear in the displacement susceptibility, and conversely the acoustic sound wave doublet appears in the temperature susceptibility, Our analytical results not only apply to graphene, but they are also valid for arbitrary 2D crystals with hexagonal symmetry, such as 2D hexagonal boron nitride, 2H-transition-metal dichalcogenides, and oxides. |
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Place of Publication |
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Editor |
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Language |
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Wos |
000464717300006 |
Publication Date |
2019-04-10 |
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Series Editor |
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Series Title |
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Series Volume |
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Edition |
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ISSN |
2469-9969; 2469-9950 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.836 |
Times cited |
13 |
Open Access |
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Notes |
; This work was supported by the Flemish Science Foundation (FWO-Vl). ; |
Approved |
Most recent IF: 3.836 |
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Call Number |
UA @ admin @ c:irua:159346 |
Serial |
5225 |
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Permanent link to this record |