Records |
Author |
Michel, K.H.; Scuracchio, P.; Peeters, F.M. |
Title |
Sound waves and flexural mode dynamics in two-dimensional crystals |
Type |
A1 Journal article |
Year |
2017 |
Publication |
Physical review B |
Abbreviated Journal |
Phys Rev B |
Volume |
96 |
Issue |
9 |
Pages |
094302 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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. |
Address |
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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 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
2469-9969; 2469-9950 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.836 |
Times cited |
6 |
Open Access |
|
Notes |
; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem program. ; |
Approved |
Most recent IF: 3.836 |
Call Number |
UA @ lucian @ c:irua:145630 |
Serial |
4751 |
Permanent link to this record |
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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 |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000288783700005 |
Publication Date |
2011-03-24 |
Series Editor |
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Series Title |
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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 |
Permanent link to this record |
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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 |
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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 |
000312215300072 |
Publication Date |
2012-11-19 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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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 |
Permanent link to this record |
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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 |
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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 |
|
Language |
|
Wos |
000272904100091 |
Publication Date |
2009-11-12 |
Series Editor |
|
Series Title |
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Abbreviated Series Title |
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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 |
Permanent link to this record |
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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 |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Lancaster, Pa |
Editor |
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Language |
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Wos |
000273228500045 |
Publication Date |
2009-12-21 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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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 |
Permanent link to this record |
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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 |
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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 |
|
Language |
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Wos |
000297517100069 |
Publication Date |
2011-10-18 |
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 |
|
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 |
Permanent link to this record |
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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 |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000301646000006 |
Publication Date |
2012-03-19 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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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 |
Permanent link to this record |
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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 |
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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 |
000260581800066 |
Publication Date |
2008-08-25 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
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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 |
Permanent link to this record |
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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 |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Lancaster, Pa |
Editor |
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Language |
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Wos |
000259406900106 |
Publication Date |
2008-08-21 |
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 |
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 |
Permanent link to this record |
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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 |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
New York, N.Y. |
Editor |
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Language |
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Wos |
000244250200008 |
Publication Date |
2007-02-09 |
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 |
|
ISSN |
0021-9606; |
ISBN |
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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 |
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Author |
Michel, K.H.; Verberck, B.; Nikolaev, A. |
Title |
Mercator maps of orientations of a C60 molecule in single-walled nanotubes with distinct radii |
Type |
A1 Journal article |
Year |
2005 |
Publication |
AIP conference proceedings |
Abbreviated Journal |
|
Volume |
786 |
Issue |
|
Pages |
69-72 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
We study the confinement of a C-60 molecule encapsulated in a cylindrical nanotube as a function of the tube radius. Drawing the Mercator maps of the potential, we find two distinct molecular orientations; for tubes with small radii, R-T less than or similar to 7 angstrom, a fivefold axis of the molecule coincides with the tube long axis, for larger radii, R-T less than or similar to 8 angstrom, a threefold axis of the molecule coincides with the tube long axis. These different orientations are caused by the relative importance of the repulsive and the attractive parts of the van der Waals potentials of the molecule with the tube wall for small and large tubes respectively. Experimental evidence is provided by the apparent splitting of A(g) modes of the C-60 molecule in resonant Raman scattering. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
Amer inst physics |
Place of Publication |
Melville |
Editor |
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Language |
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Wos |
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Publication Date |
0000-00-00 |
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 |
0094-243x |
ISBN |
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Additional Links |
UA library record; WoS full record; |
Impact Factor |
|
Times cited |
|
Open Access |
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Notes |
|
Approved |
Most recent IF: NA |
Call Number |
UA @ lucian @ c:irua:94738 |
Serial |
1993 |
Permanent link to this record |
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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 |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
New York, N.Y. |
Editor |
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Language |
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Wos |
000232887400041 |
Publication Date |
2005-10-28 |
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 |
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 |
Permanent link to this record |
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Author |
Michel, K.H.; Verberck, B.; Nikolaev, A.V. |
Title |
Nanotube field and one-dimensional fluctuations of C60 molecules in carbon nanotubes |
Type |
A1 Journal article |
Year |
2005 |
Publication |
European physical journal : B : condensed matter and complex systems |
Abbreviated Journal |
Eur Phys J B |
Volume |
48 |
Issue |
1 |
Pages |
113-124 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
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Address |
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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 |
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 |
|
ISSN |
1434-6028;1434-6036; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
1.461 |
Times cited |
25 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 1.461; 2005 IF: 1.720 |
Call Number |
UA @ lucian @ c:irua:56408 |
Serial |
2279 |
Permanent link to this record |
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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 |
Permanent link to this record |
|
|
|
Author |
Nikolaev, A.V.; Michel, K.H. |
Title |
Ab initio approach to superexchange interactions in alkali doped fullerides AC60 |
Type |
P1 Proceeding |
Year |
2004 |
Publication |
AIP conference proceedings
T2 – 18th International Winterschool/Euroconference on Electronic Properties, of Novel Materials, MAR 06-JUN 13, 2004, Kirchberg, AUSTRIA |
Abbreviated Journal |
|
Volume |
|
Issue |
|
Pages |
393-396 |
Keywords |
P1 Proceeding; Condensed Matter Theory (CMT) |
Abstract |
The superexchange interactions between the fullerenes arise as a result of the electron transfer from the C-60 molecule to the alkali atom and back. We present a scheme, which is a configuration interaction approach based on the valence bond (Heitler-London) method. The effect of superexchange is described together with chemical bonding by constructing and solving a secular equation, rather than by using a perturbation treatment. We have considered 180degrees and 90degrees superexchange for the C-60 Cs-C-60 pathways. The calculations account for unusual electronic properties of polymer orthorhombic and quenched cubic phases of CsC60: two lines in nuclear magnetic resonance experiments, the development of a spin-singlet ground state and a decrease of magnetic susceptibility as T-->0. |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
New York |
Editor |
|
Language |
|
Wos |
000224699400085 |
Publication Date |
2004-11-11 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
723 |
Series Issue |
|
Edition |
|
ISSN |
0-7354-0204-3 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
|
Times cited |
|
Open Access |
|
Notes |
|
Approved |
Most recent IF: NA |
Call Number |
UA @ lucian @ c:irua:103752 |
Serial |
27 |
Permanent link to this record |
|
|
|
Author |
Nikolaev, A.V.; Michel, K.H. |
Title |
Electric quadrupole interactions and the γ-α phase transition in Ce: the role of conduction electrons |
Type |
A1 Journal article |
Year |
2000 |
Publication |
European physical journal : B : condensed matter and complex systems |
Abbreviated Journal |
Eur Phys J B |
Volume |
17 |
Issue |
|
Pages |
15-32 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
|
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
Berlin |
Editor |
|
Language |
|
Wos |
000089339900004 |
Publication Date |
2003-05-15 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1434-6028; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
1.461 |
Times cited |
8 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 1.461; 2000 IF: 2.077 |
Call Number |
UA @ lucian @ c:irua:34338 |
Serial |
888 |
Permanent link to this record |
|
|
|
Author |
Nikolaev, A.V.; Michel, K.H. |
Title |
Electronic structure and electric quadrupoles of a polymerized chain in solid AC60 |
Type |
A1 Journal article |
Year |
2001 |
Publication |
Solid state communications |
Abbreviated Journal |
Solid State Commun |
Volume |
117 |
Issue |
|
Pages |
739-743 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
|
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
New York, N.Y. |
Editor |
|
Language |
|
Wos |
000167538300010 |
Publication Date |
2002-07-25 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0038-1098; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
1.554 |
Times cited |
10 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 1.554; 2001 IF: 1.381 |
Call Number |
UA @ lucian @ c:irua:36881 |
Serial |
1009 |
Permanent link to this record |
|
|
|
Author |
Nikolaev, A.V.; Michel, K.H. |
Title |
Elusive s-f intrasite interactions and double exchange in solids: ferromagnetic versus nonmagnetic ground state |
Type |
A1 Journal article |
Year |
2009 |
Publication |
Journal of experimental and theoretical physics |
Abbreviated Journal |
J Exp Theor Phys+ |
Volume |
109 |
Issue |
2 |
Pages |
286-292 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
From the theory of many-electron states in atoms, we know that there exists a strong Coulomb repulsion, which results in the electronic term structure of atoms and is responsible for Hunds rules. By expanding the Coulomb on-site repulsion into a multipolar series, we derive this interaction and show that it is also present in solids as a correlation effect, which means that the interaction requires a multideterminant version of the Hartree-Fock method. Of particular interest is the case where this interaction couples states of localized ( f) and delocalized ( s) electrons. We show that the interaction is bilinear in the creation/annihilation operators for localized electrons and bilinear in the operators for conduction electrons. To study the coupling, we consider a simple model in the framework of an effective limited configuration interaction method with one localized f-electron and one itinerant s-electron per crystal site. The on-site multipole interaction between the f- and s-electrons is explicitly taken into account. It is shown that depending on the low-lying excitation spectrum imposed by the crystal electric field, the model can lead not only to ferromagnetism but also to a nonmagnetic state. The model is relevant for solids with localized and itinerant electron states. |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
Woodbury, N.Y. |
Editor |
|
Language |
|
Wos |
000270506500014 |
Publication Date |
2009-09-18 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1063-7761;1090-6509; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
1.196 |
Times cited |
3 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 1.196; 2009 IF: 0.871 |
Call Number |
UA @ lucian @ c:irua:79163 |
Serial |
1027 |
Permanent link to this record |
|
|
|
Author |
Nikolaev, A.V.; Michel, K.H. |
Title |
Many electron- and hole terms of molecular ions C60n\pm |
Type |
A1 Journal article |
Year |
2003 |
Publication |
Coupling In Chemistry And Physics |
Abbreviated Journal |
Adv Quantum Chem |
Volume |
44 |
Issue |
|
Pages |
305-312 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
|
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
New York, N.Y. |
Editor |
|
Language |
|
Wos |
000188940800019 |
Publication Date |
2004-05-19 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0065-3276; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
1.196 |
Times cited |
1 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 1.196; 2003 IF: 0.375 |
Call Number |
UA @ lucian @ c:irua:104131 |
Serial |
1942 |
Permanent link to this record |
|
|
|
Author |
Nikolaev, A.V.; Michel, K.H. |
Title |
Microscopic theory of quadrupolar oredring in TmTe |
Type |
A1 Journal article |
Year |
2001 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
Volume |
63 |
Issue |
|
Pages |
1-10 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
|
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
Lancaster, Pa |
Editor |
|
Language |
|
Wos |
000167402100025 |
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 |
3.836 |
Times cited |
7 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 3.836; 2001 IF: NA |
Call Number |
UA @ lucian @ c:irua:36882 |
Serial |
2033 |
Permanent link to this record |
|
|
|
Author |
Nikolaev, A.V.; Michel, K.H. |
Title |
Microscopic theory of the rhombohedral phase and transition to the monoclinic phase of solid C70 |
Type |
A1 Journal article |
Year |
1996 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
Volume |
54 |
Issue |
18 |
Pages |
12733-12743 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
Starting from a model of microscopic interactions between C-70 molecules, we have developed a theory which describes the orientational dynamics and its coupling to lattice displacements in the rhombohedral phase of C-70 fullerite. The Landau free energy is calculated. We obtain a first-order phase transition to a monoclinic structure with the space group P2(1)/m. The transition is driven by the condensation of orientational quadrupoles at the F point of the Brillouin zone of the rhombohedral lattice. We find no evidence that the monoclinic structure is connected with the freezing in of orientations around the fivefold molecular axis. We calculate the lattice strains that are associated with the transition to the monoclinic structure. The theory is compared with a range of experimental data on the phase transition. |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
Lancaster, Pa |
Editor |
|
Language |
|
Wos |
A1996VT68200028 |
Publication Date |
2002-07-27 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0163-1829;1095-3795; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.736 |
Times cited |
5 |
Open Access |
|
Notes |
|
Approved |
no |
Call Number |
UA @ lucian @ c:irua:16357 |
Serial |
2034 |
Permanent link to this record |
|
|
|
Author |
Nikolaev, A.V.; Michel, K.H. |
Title |
Molecular terms and optical transitions of C60n+/- molecular ions |
Type |
P1 Proceeding |
Year |
2002 |
Publication |
AIP conference proceedings
T2 – 16th International Winterschool on Electronic Properties of Novel, Materials, MAR 02-09, 2002, KIRCHBERG, AUSTRIA |
Abbreviated Journal |
|
Volume |
|
Issue |
|
Pages |
417-420 |
Keywords |
P1 Proceeding; Condensed Matter Theory (CMT) |
Abstract |
We have studied the molecular energy terms of the hole configurations (h(u)(+))(m), m=2,3,4,5 of C-60(m+) cations and the electronic configurations (t(1u))(n) n=2,3,4, as well as (t(1u))(n-1)t(1g) of the C-60(n-) anions. The lowest terms (within an energy span of 0.03 eV) for C-60(2+) are three triplets T-3(1g), (3)G(g), T-3(2g) and for C-60(3+) are three quartets T-4(1u), (4)G(u), T-4(2u), which favor Jahn-Teller distortions. For the ground state of C-60(2-) we find a triplet T-3(1g) in agreement with Hund's rules. Our method takes into account intramolecular direct and exchange multipolar Coulomb interactions. |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
New York |
Editor |
|
Language |
|
Wos |
|
Publication Date |
0000-00-00 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
633 |
Series Issue |
|
Edition |
|
ISSN |
0-7354-0088-1 |
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:103905 |
Serial |
2187 |
Permanent link to this record |
|
|
|
Author |
Nikolaev, A.V.; Michel, K.H. |
Title |
Quantum charge density fluctuations and the γ-α phase transition in Ce |
Type |
A1 Journal article |
Year |
1999 |
Publication |
European physical journal : B : condensed matter and complex systems |
Abbreviated Journal |
Eur Phys J B |
Volume |
9 |
Issue |
|
Pages |
619-634 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
|
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
Berlin |
Editor |
|
Language |
|
Wos |
000081615500009 |
Publication Date |
2002-08-25 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1434-6028; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
1.461 |
Times cited |
19 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 1.461; 1999 IF: 1.705 |
Call Number |
UA @ lucian @ c:irua:28504 |
Serial |
2774 |
Permanent link to this record |
|
|
|
Author |
Nikolaev, A.V.; Michel, K.H. |
Title |
Superexchange and electron correlations in alkali fullerides AC60, A=K, Rb, Cs |
Type |
A1 Journal article |
Year |
2005 |
Publication |
The journal of chemical physics |
Abbreviated Journal |
J Chem Phys |
Volume |
122 |
Issue |
6 |
Pages |
064310-64314 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
Superexchange interactions in alkali fullerides AC(60) are derived for C-60 molecular ions separated by interstitial alkali-metal ions. We use a multiconfiguration approach which comprises the lowest molecular orbital states of the C-60 molecule and the excited s and d states of the alkali-metal atom A. Interactions are described by the valence bond (Heitler-London) method for a complex (C-60 – A – C-60) – with two valence electrons. The electronic charge transfer between the alkali-metal atom and a neighboring C-60 molecule is not complete. The occupation probability of excited d and s states of the alkali atom is not negligible. In correspondence with the relative positions of the C-60 molecules and A atoms in the polymer crystal, we consider 180degrees and 90degrees (angle) superexchange pathways. For the former case the ground state is found to be a spin singlet separated from a triplet at similar to20 K. For T < 20 K there appear strong spin correlations for the 180degrees superexchange pathway. The results are related to spin lattice relaxation experiments on CsC60 in the polymerized and in the quenched cubic phase. (C) 2005 American Institute of Physics. |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
New York, N.Y. |
Editor |
|
Language |
|
Wos |
000226918100018 |
Publication Date |
2005-02-02 |
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 |
11 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 2.965; 2005 IF: 3.138 |
Call Number |
UA @ lucian @ c:irua:102740 |
Serial |
3377 |
Permanent link to this record |
|
|
|
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 |
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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 |
Permanent link to this record |
|
|
|
Author |
Nikolaev, A.V.; Michel, K.H.; Copley, J.R.D. |
Title |
Orientational disorder and order in C60-fullerite and in MC60-alkali metal fullerides |
Type |
H3 Book chapter |
Year |
1999 |
Publication |
|
Abbreviated Journal |
|
Volume |
|
Issue |
|
Pages |
183-214 |
Keywords |
H3 Book chapter; Condensed Matter Theory (CMT) |
Abstract |
|
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
Plenum Press |
Place of Publication |
New York |
Editor |
|
Language |
|
Wos |
|
Publication Date |
0000-00-00 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
|
ISBN |
|
Additional Links |
UA library record |
Impact Factor |
|
Times cited |
|
Open Access |
|
Notes |
|
Approved |
Most recent IF: NA |
Call Number |
UA @ lucian @ c:irua:28505 |
Serial |
2515 |
Permanent link to this record |
|
|
|
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 |
Permanent link to this record |
|
|
|
Author |
Nikolaev, A.V.; Prassides, K.; Michel, K.H. |
Title |
Phase transitions in AC60 (A=Rb, Cs) fullerides |
Type |
A3 Journal article |
Year |
1997 |
Publication |
Recent advances in the chemistry and physics of fullerenes and related materials |
Abbreviated Journal |
|
Volume |
5 |
Issue |
|
Pages |
450-460 |
Keywords |
A3 Journal article; Condensed Matter Theory (CMT) |
Abstract |
|
Address |
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Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
|
Editor |
|
Language |
|
Wos |
|
Publication Date |
0000-00-00 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
|
ISBN |
|
Additional Links |
UA library record |
Impact Factor |
|
Times cited |
|
Open Access |
|
Notes |
|
Approved |
Most recent IF: NA |
Call Number |
UA @ lucian @ c:irua:21182 |
Serial |
2596 |
Permanent link to this record |
|
|
|
Author |
Scuracchio, P.; Michel, K.H.; Peeters, F.M. |
Title |
Phonon hydrodynamics, thermal conductivity, and second sound in two-dimensional crystals |
Type |
A1 Journal article |
Year |
2019 |
Publication |
Physical review B |
Abbreviated Journal |
Phys Rev B |
Volume |
99 |
Issue |
14 |
Pages |
144303 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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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Wos |
000464717300006 |
Publication Date |
2019-04-10 |
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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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 |
Impact Factor |
3.836 |
Times cited |
16 |
Open Access |
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Notes |
; This work was supported by the Flemish Science Foundation (FWO-Vl). ; |
Approved |
Most recent IF: 3.836 |
Call Number |
UA @ admin @ c:irua:159346 |
Serial |
5225 |
Permanent link to this record |
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Author |
Theuns, T.; Michel, K.H. |
Title |
Free energy and structural phase transitions in mixed crystals: a microscopic derivation |
Type |
A1 Journal article |
Year |
1992 |
Publication |
Zeitschrift für Physik: B |
Abbreviated Journal |
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Volume |
86 |
Issue |
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Pages |
125-131 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
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Corporate Author |
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Publisher |
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Place of Publication |
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Wos |
A1992GV45100019 |
Publication Date |
2005-03-26 |
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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 |
0722-3277;1434-6036; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
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Times cited |
1 |
Open Access |
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Notes |
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Approved |
no |
Call Number |
UA @ lucian @ c:irua:44748 |
Serial |
1276 |
Permanent link to this record |