Home << 1 2 3 >>
List View
 | 
Citations
 | 
Details
   web
Records
Author Michel, K.H.; Costamagna; Peeters, F.M.
Title Theory of anharmonic phonons in two-dimensional crystals Type A1 Journal article
Year 2015 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 91 Issue 91 Pages 134302
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Anharmonic effects in an atomic monolayer thin crystal with honeycomb lattice structure are investigated by analytical and numerical lattice dynamical methods. Starting from a semiempirical model for anharmonic couplings of third and fourth orders, we study the in-plane and out-of-plane (flexural) mode components of the generalized wave vector dependent Gruneisen parameters, the thermal tension and the thermal expansion coefficients as a function of temperature and crystal size. From the resonances of the displacement-displacement correlation functions, we obtain the renormalization and decay rate of in-plane and flexural phonons as a function of temperature, wave vector, and crystal size in the classical and in the quantum regime. Quantitative results are presented for graphene. There, we find that the transition temperature T-alpha from negative to positive thermal expansion is lowered with smaller system size. Renormalization of the flexural mode has the opposite effect and leads to values of T-alpha approximate to 300 K for systems of macroscopic size. Extensive numerical analysis throughout the Brillouin zone explores various decay and scattering channels. The relative importance of normal and umklapp processes is investigated. The work is complementary to crystalline membrane theory and computational studies of anharmonic effects in two-dimensional crystals.
Address
Corporate Author Thesis
Publisher Place of Publication Lancaster, Pa Editor
Language Wos 000353031000001 Publication Date 2015-04-17
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1098-0121; 1550-235x ISBN Additional Links (up) UA library record; WoS full record; WoS citing articles
Impact Factor 3.836 Times cited 38 Open Access
Notes ; We thank B. Verberck, D. Lamoen, and A. Dobry for useful comments. We acknowledge funding from the FWO (Belgium)-MINCyT (Argentina) collaborative research project. This work is supported by the EuroGRAPHENE project CONGRAN. ; Approved Most recent IF: 3.836; 2015 IF: 3.736
Call Number UA @ lucian @ c:irua:132512 Serial 4263
Permanent link to this record
 
 
Author Michel, K.H.; Neek-Amal, M.; Peeters, F.M.
Title Static flexural modes and piezoelectricity in 2D and layered crystals Type A1 Journal article
Year 2016 Publication Physica status solidi: B: basic research Abbreviated Journal Phys Status Solidi B
Volume 253 Issue 253 Pages 2311-2315
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Piezo- and flexoelectricity are manifestations of electromechanical coupling in solids with potential applications in nanoscale materials. Naumov etal. [Phys. Rev. Lett. 102, 217601 (2009)] have shown by first principles calculations that a monolayer BN sheet becomes macroscopically polarized in-plane when in a corrugated state. Here, we investigate the interplay of layer corrugation and in-plane polarization by atomistic lattice dynamics. We treat the coupling between static flexural modes and in-plane atomic ion displacements as an anharmonic effect, similar to the membrane effect that is at the origin of negative thermal expansion in layered crystals. We have derived analytical expressions for the corrugation-induced static in-plane strains and the optical displacements with the resulting polarization response functions. Beyond h-BN, the theory applies to transition metal dichalcogenides and dioxides. Numerical calculations show that the effects are considerably stronger for 2D h-BN than for 2H-MoS2.
Address
Corporate Author Thesis
Publisher Place of Publication Berlin Editor
Language Wos 000390339000002 Publication Date 2016-10-21
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0370-1972 ISBN Additional Links (up) UA library record; WoS full record; WoS citing articles
Impact Factor 1.674 Times cited 5 Open Access
Notes ; The authors acknowledge useful discussions with L. Wirtz, A. Molina-Sanchez, and C. Sevik. This work was supported by the ESF-Eurographene project CONGRAN, and the Flemish Science Foundation (FWO-Vl). ; Approved Most recent IF: 1.674
Call Number UA @ lucian @ c:irua:140309 Serial 4462
Permanent link to this record
 
 
Author Michel, K.H.; Çakir, D.; Sevik, C.; Peeters, F.M.
Title Piezoelectricity in two-dimensional materials : comparative study between lattice dynamics and ab initio calculations Type A1 Journal article
Year 2017 Publication Physical review B Abbreviated Journal Phys Rev B
Volume 95 Issue 95 Pages 125415
Keywords A1 Journal article; Condensed Matter Theory (CMT)
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.
Address
Corporate Author Thesis
Publisher American Physical Society Place of Publication New York, N.Y Editor
Language Wos 000396013400005 Publication Date 2017-03-11
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2469-9969; 2469-9950 ISBN Additional Links (up) UA library record; WoS full record; WoS citing articles
Impact Factor 3.836 Times cited 29 Open Access
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
Call Number UA @ lucian @ c:irua:142444 Serial 4603
Permanent link to this record
 
 
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
Corporate Author Thesis
Publisher American Physical Society Place of Publication New York, N.Y Editor
Language Wos 000409246200003 Publication Date 2017-09-05
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2469-9969; 2469-9950 ISBN Additional Links (up) 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
 
 
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.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000464717300006 Publication Date 2019-04-10
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2469-9969; 2469-9950 ISBN Additional Links (up) UA library record; WoS full record; WoS citing articles
Impact Factor 3.836 Times cited 13 Open Access
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
 
 
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 (up) 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.; 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 (up) 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 Bussmann-Holder, A.; Michel, K.H.
Title Bond geometry and phase transition mechanism of H-bonded ferroelectricity Type A1 Journal article
Year 1998 Publication Physical review letters Abbreviated Journal Phys Rev Lett
Volume 80 Issue Pages 2173-2176
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication New York, N.Y. Editor
Language Wos 000072385400037 Publication Date 2002-07-27
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0031-9007;1079-7114; ISBN Additional Links (up) UA library record; WoS full record; WoS citing articles
Impact Factor 8.462 Times cited 81 Open Access
Notes Approved Most recent IF: 8.462; 1998 IF: 6.017
Call Number UA @ lucian @ c:irua:23987 Serial 246
Permanent link to this record
 
 
Author Lamoen, D.; Michel, K.H.
Title Coupling of orientational and translational modes in solid C60 and C70 Type A1 Journal article
Year 1999 Publication Phase transitions Abbreviated Journal Phase Transit
Volume 67 Issue Pages 789
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication New York Editor
Language Wos 000079806300017 Publication Date 2007-07-08
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0141-1594;1029-0338; ISBN Additional Links (up) UA library record; WoS full record; WoS citing articles
Impact Factor 1.06 Times cited 2 Open Access
Notes Approved Most recent IF: 1.06; 1999 IF: 0.622
Call Number UA @ lucian @ c:irua:27830 Serial 537
Permanent link to this record
 
 
Author 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 (up) 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 Michel, K.H.
Title Free energy and orientational phase transition in solid C60 Type A1 Journal article
Year 1992 Publication Zeitschrift für Physik: B Abbreviated Journal
Volume 88 Issue Pages 71-78
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos A1992JB10700009 Publication Date 2005-04-28
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0722-3277;1434-6036; ISBN Additional Links (up) UA library record; WoS full record; WoS citing articles
Impact Factor Times cited 33 Open Access
Notes Approved no
Call Number UA @ lucian @ c:irua:2967 Serial 1275
Permanent link to this record
 
 
Author Michel, K.H.
Title Sequence of orientational phase transitions in solid C60 Type A1 Journal article
Year 1992 Publication Chemical physics letters Abbreviated Journal Chem Phys Lett
Volume 193 Issue Pages 478-480
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Amsterdam Editor
Language Wos A1992HZ32900006 Publication Date 2002-07-25
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0009-2614; ISBN Additional Links (up) UA library record; WoS full record; WoS citing articles
Impact Factor 1.897 Times cited 14 Open Access
Notes Approved MATERIALS SCIENCE, MULTIDISCIPLINARY 96/271 Q2 #
Call Number UA @ lucian @ c:irua:2971 Serial 2985
Permanent link to this record
 
 
Author Michel, K.H.
Title Molecular structure and orientational ordering in solid C60 Type A1 Journal article
Year 1992 Publication The journal of chemical physics Abbreviated Journal J Chem Phys
Volume 97 Issue 7 Pages 5155-5162
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract A microscopic theory, which describes the orientational dynamics of C60 molecules in the face-centered cubic phase of C60-fullerite, is formulated or the case of a complex molecular structure. Interaction centers which comprise atoms, double bonds, and single bonds as molecular constituents contribute to the intermolecular potential. Orientation dependent physical properties are described in terms of symmetry-adapted rotator functions. It is found that a same set of rotator functions is sufficient even in the case of a complex molecular structure. Phase transition temperatures are discussed for various models of molecular structure.
Address
Corporate Author Thesis
Publisher Place of Publication New York, N.Y. Editor
Language Wos A1992JR33800062 Publication Date 2002-07-26
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0021-9606; ISBN Additional Links (up) UA library record; WoS full record; WoS citing articles
Impact Factor 2.952 Times cited 20 Open Access
Notes Approved no
Call Number UA @ lucian @ c:irua:2973 Serial 2185
Permanent link to this record
 
 
Author Zieliński, P.; Michel, K.H.
Title Microscopic model of surfaces in orientationally disordered ionic crystals : the (001) surface of KCN Type A1 Journal article
Year 1992 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 46 Issue 8 Pages 4806-4815
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract The crystallographic structure and the distribution of orientations of molecular ions are studied near the surface in an orientationally disordered crystal with the use of a Green-function formalism. The orientational degrees of freedom are treated by means of symmetry-adapted functions of angular coordinates. The structure of the (001) surface of KCN in its cubic fcc phase is then predicted using the existing data on the interaction of the ions K+ and CN-. A local antiferroelectric and antiferroelastic order i shown to exist in the surface region. The magnitude of the order and the spatial extent of the ordered re ion increase as the temperature approaches the point of the phase transition to the ordered phase. The,influence of the external electric field on the structure of the surface is predicted.
Address
Corporate Author Thesis
Publisher Place of Publication Lancaster, Pa Editor
Language Wos A1992JK72500049 Publication Date 2002-07-27
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0163-1829;1095-3795; ISBN Additional Links (up) UA library record; WoS full record; WoS citing articles
Impact Factor 3.736 Times cited 4 Open Access
Notes Approved PHYSICS, CONDENSED MATTER 16/67 Q1 #
Call Number UA @ lucian @ c:irua:2974 Serial 2029
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 (up) 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 Michel, K.H.; Nikolaev, A.V.
Title Theory of distinct crystal structures of polymerized fullerides AC60, A=K, Rb, Cs: the specific role of alkalis Type A1 Journal article
Year 2000 Publication Physical review letters Abbreviated Journal Phys Rev Lett
Volume 85 Issue Pages 3197-3200
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication New York, N.Y. Editor
Language Wos 000089807800033 Publication Date 2002-07-27
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0031-9007;1079-7114; ISBN Additional Links (up) UA library record; WoS full record; WoS citing articles
Impact Factor 8.462 Times cited 16 Open Access
Notes Approved Most recent IF: 8.462; 2000 IF: 6.462
Call Number UA @ lucian @ c:irua:34339 Serial 3615
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 (up) 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 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 (up) 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 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
Volume 86 Issue Pages 125-131
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos A1992GV45100019 Publication Date 2005-03-26
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0722-3277;1434-6036; ISBN Additional Links (up) UA library record; WoS full record; WoS citing articles
Impact Factor Times cited 1 Open Access
Notes Approved no
Call Number UA @ lucian @ c:irua:44748 Serial 1276
Permanent link to this record
 
 
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
Address
Corporate Author Thesis
Publisher Place of Publication Berlin Editor
Language Wos 000233998600016 Publication Date 2005-12-13
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1434-6028;1434-6036; ISBN Additional Links (up) 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
 
 
Author Lamoen, D.; Michel, K.H.
Title Crystal field and molecular structure of solid C60 Type A1 Journal article
Year 1993 Publication Zeitschrift für Physik : B : condensed matter Abbreviated Journal
Volume 92 Issue Pages 323-330
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract The crystal field in the orientationally disordered phase of C90-fullerite is derived from an intermolecular potential model, which takes into account the geometric difference between double bonds and single bonds. The molecules are modelled as rigid bodies, atoms and single bonds are treated as single interaction centers, while double bonds are described by a distribution of interaction centers along the bond. The crystal field is expanded in terms of cubic rotator functions. The calculated expansion coefficients are compared with empirical values derived from diffraction data. The angular dependence of the crystal field, resulting from an anticlockwise rotation of the molecule around the [111] axis, exhibits an absolute and a secondary minimum at angles of 98-degrees and 38-degrees respectively. The self interaction of the molecule in a deformable lattice is investigated.
Address
Corporate Author Thesis
Publisher Place of Publication Berlin Editor
Language Wos A1993MC88000005 Publication Date 2005-03-25
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0722-3277;1434-6036; ISBN Additional Links (up) UA library record; WoS full record; WoS citing articles
Impact Factor Times cited 25 Open Access
Notes Approved PHYSICS, CONDENSED MATTER 11/54 Q1 #
Call Number UA @ lucian @ c:irua:5777 Serial 553
Permanent link to this record
 
 
Author Lamoen, D.; Michel, K.H.
Title Microscopic theory of thermoelastic phenomena and pressure dependence in solid C60 Type A1 Journal article
Year 1993 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 48 Issue 2 Pages 807-813
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract A microscopic theory for the coupling of molecular orientations with acoustic lattice displacements is proposed. The relevant interaction is quadratic in the orientational-order-parameter variables and linear in longitudinal strains. The coupling is evaluated for a complex molecular structure. The intermolecular potential is obtained from interaction centers placed at nuclei and at the centers of interatomic bonds. The free energy is derived and the experimental consequences of the theory are studied. The Clausius-Clapeyron equation for orientational melting is obtained. The theory explains the decrease of the lattice constant at the first-order phase transition and the increase of the transition temperature with applied pressure.
Address
Corporate Author Thesis
Publisher Place of Publication Lancaster, Pa Editor
Language Wos A1993LM88500014 Publication Date 2002-07-27
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0163-1829;1095-3795; ISBN Additional Links (up) UA library record; WoS full record; WoS citing articles
Impact Factor 3.736 Times cited 32 Open Access
Notes Approved PHYSICS, CONDENSED MATTER 16/67 Q1 #
Call Number UA @ lucian @ c:irua:5779 Serial 2035
Permanent link to this record
 
 
Author Verberck, B.; Michel, K.H.; Nikolaev, A.V.
Title The C60 molecules in (C60)N@SWCNT peapods: crystal field, intermolecular interactions and dynamics Type A1 Journal article
Year 2006 Publication Fullerenes, nanotubes, and carbon nanostructures Abbreviated Journal Fuller Nanotub Car N
Volume 14 Issue 2/3 Pages 171-178
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000238762900006 Publication Date 2006-06-08
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1536-383X;1536-4046; ISBN Additional Links (up) UA library record; WoS full record; WoS citing articles
Impact Factor 1.35 Times cited 10 Open Access
Notes Approved Most recent IF: 1.35; 2006 IF: 0.462
Call Number UA @ lucian @ c:irua:60025 Serial 3518
Permanent link to this record
 
 
Author Verberck, B.; Michel, K.H.
Title Nanotube field of C60 molecules in carbon nanotubes: atomistic versus continuous approach Type A1 Journal article
Year 2006 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 74 Issue 4 Pages 045421,1-14
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Lancaster, Pa Editor
Language Wos 000239426800113 Publication Date 2006-07-22
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1098-0121;1550-235X; ISBN Additional Links (up) UA library record; WoS full record; WoS citing articles
Impact Factor 3.836 Times cited 31 Open Access
Notes Approved Most recent IF: 3.836; 2006 IF: 3.107
Call Number UA @ lucian @ c:irua:60090 Serial 2281
Permanent link to this record
 
 
Author Michel, K.H.; Verberck, B.; Hulman, M.; Kuzmany, H.; Krause, M.
Title Superposition of quantum and classical rotational motions in Sc2C2@C84 fullerite Type A1 Journal article
Year 2007 Publication The journal of chemical physics Abbreviated Journal J Chem Phys
Volume 126 Issue 6 Pages 064304,1-15
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication New York, N.Y. Editor
Language Wos 000244250200008 Publication Date 2007-02-09
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0021-9606; ISBN Additional Links (up) 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
 
 
Author Verberck, B.; Michel, K.H.
Title Nanotube field and orientational properties of C70 molecules in carbon nanotubes Type A1 Journal article
Year 2007 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 75 Issue 4 Pages 045419,1-14
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract The orientation of a C(70) fullerene molecule encapsulated in a single-walled carbon nanotube (SWCNT) depends on the tube radius. First we confirm that chirality effects do not affect the orientation as well by comparing discrete atomistic calculations with the results of a continuous tube approximation for a variety of SWCNTs. The molecular and the tube symmetry are exploited by using symmetry-adapted rotator functions. We accurately determine the optimal molecular orientation as a function of the tube radius; for low (less than or similar to 7 A) and high (greater than or similar to 7.2 A) tube radii, lying and standing molecular orientations are recovered, respectively. In between, we observe a transition regime. In addition, we consider off-axis positions. We perform a one-dimensional liquid description of a chain of on-axis C(70) molecules inside a SWCNT. All results agree well with recent x-ray diffraction experiments.
Address
Corporate Author Thesis
Publisher Place of Publication Lancaster, Pa Editor
Language Wos 000243895600128 Publication Date 2007-01-17
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1098-0121;1550-235X; ISBN Additional Links (up) UA library record; WoS full record; WoS citing articles
Impact Factor 3.836 Times cited 23 Open Access
Notes Approved Most recent IF: 3.836; 2007 IF: 3.172
Call Number UA @ lucian @ c:irua:63752 Serial 2280
Permanent link to this record
 
 
Author Verberck, B.; Michel, K.H.
Title Nanotube field of C60 and C70 molecules in carbon nanotubes Type A1 Journal article
Year 2007 Publication International journal of quantum chemistry Abbreviated Journal Int J Quantum Chem
Volume 107 Issue 13 Pages 2294-2319
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication New York, N.Y. Editor
Language Wos 000249459800002 Publication Date 2007-02-20
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0020-7608;1097-461X; ISBN Additional Links (up) UA library record; WoS full record; WoS citing articles
Impact Factor 2.92 Times cited 6 Open Access
Notes Approved Most recent IF: 2.92; 2007 IF: 1.368
Call Number UA @ lucian @ c:irua:65785 Serial 2282
Permanent link to this record
 
 
Author Verberck, B.; Michel, K.H.
Title Anisotropic packing of C-70 molecules in carbon nanotubes Type A1 Journal article
Year 2007 Publication Physica status solidi B-basic solid state physics Abbreviated Journal Phys Status Solidi B
Volume 244 Issue 11 Pages 4279-4282
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000251355800092 Publication Date 2007-10-19
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0370-1972;1521-3951; ISBN Additional Links (up) UA library record; WoS full record
Impact Factor 1.674 Times cited Open Access
Notes Approved Most recent IF: 1.674; 2007 IF: 1.071
Call Number UA @ lucian @ c:irua:67350 Serial 128
Permanent link to this record
 
 
Author Michel, K.H.; Verberck, B.
Title Theory of the elastic constants of graphite and graphene Type A1 Journal article
Year 2008 Publication Physica status solidi: B: basic research Abbreviated Journal Phys Status Solidi B
Volume 245 Issue 10 Pages 2177-2180
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Born's long wave method is used to study the elastic properties of graphite and graphene. Starting from an empirical force constant model derived from full inplane phonon dispersions of graphite [Mohr et al., Phys. Rev. B 76, 035439 (2007)] we calculate the tension coefficients of graphene. Extending the model by interplanar interactions, we calculate the elastic constants of graphite. The agreement of our theoretical values with inelastic x-ray scattering results on elastic constants of graphite [Bosak et al., Phys. Rev. B 75, 153408 (2007)] is very satisfactory.
Address
Corporate Author Thesis
Publisher Place of Publication Berlin Editor
Language Wos 000260581800066 Publication Date 2008-08-25
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0370-1972; ISBN Additional Links (up) 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
 
 
Author Michel, K.H.; Verberck, B.
Title Theory of the evolution of phonon spectra and elastic constants from graphene to graphite Type A1 Journal article
Year 2008 Publication Physical review : B : solid state Abbreviated Journal Phys Rev B
Volume 78 Issue 8 Pages 085424,1-085424,17
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract We present a unified theory of the phonon dispersions and elastic properties of graphene, graphite, and graphene multilayer systems. Starting from a fifth-nearest-neighbor force-constant model derived from full in-plane phonon dispersions of graphite [Mohr et al., Phys. Rev. B 76, 035439 (2007)], we use Born's long-wave method to calculate the tension and bending coefficients of graphene. Extending the model by interplanar interactions, we study the phonon dispersions and the elastic constants of graphite, and the phonon spectra of graphene multilayers. We find that the inner displacement terms due to sublattice shifts between inequivalent C atoms are quantitatively important in determining the elastomechanical properties of graphene and of graphite. The overall agreement between theory and experiment is very satisfactory. We investigate the evolution from graphene to graphite by studying the increase in the rigid plane optical mode as a function of the number of layers N. At N=10 the graphite value B2g1127 cm−1 is attained within a few percent.
Address
Corporate Author Thesis
Publisher Place of Publication Lancaster, Pa Editor
Language Wos 000259406900106 Publication Date 2008-08-21
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1098-0121;1550-235X; ISBN Additional Links (up) 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