|
Records |
Links |
|
Author |
Hervieu, M.; Pelloquin, D.; Michel, C.; Van Tendeloo, G.; Raveau, B. |
|
|
Title |
Structural characteristics of the 40K superconductor Bi2Sr5Cu3(CO3)2O10: a HREM study |
Type |
A1 Journal article |
|
Year |
1994 |
Publication |
Journal of solid state chemistry |
Abbreviated Journal |
J Solid State Chem |
|
|
Volume |
112 |
Issue |
|
Pages |
139-147 |
|
|
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
|
|
Abstract |
|
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
London |
Editor |
|
|
|
Language |
|
Wos |
A1994PG30500024 |
Publication Date |
0000-00-00 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0022-4596 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
2.133 |
Times cited |
5 |
Open Access |
|
|
|
Notes |
|
Approved |
|
|
|
Call Number |
UA @ lucian @ c:irua:10034 |
Serial |
3216 |
|
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.; 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 |
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 |
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 |
Michel, K.H.; Copley, J.R.D. |
|
|
Title |
Orientational mode coupling, diffuse scattering, and the order-disorder phase transition in solid C60 |
Type |
A3 Journal article |
|
Year |
1997 |
Publication |
Zeitschrift für Physik: B: condensed matter and quanta |
Abbreviated Journal |
|
|
|
Volume |
103 |
Issue |
|
Pages |
369-376 |
|
|
Keywords |
A3 Journal article; Condensed Matter Theory (CMT) |
|
|
Abstract |
|
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
Berlin |
Editor |
|
|
|
Language |
|
Wos |
A1997XL52100005 |
Publication Date |
0000-00-00 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0340-224x |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
|
Times cited |
21 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: NA |
|
|
Call Number |
UA @ lucian @ c:irua:21181 |
Serial |
2517 |
|
Permanent link to this record |
|
|
|
|
Author |
Lamoen, D.; Michel, K.H. |
|
|
Title |
Crystal field, orientational order, and lattice contraction in solid C60 |
Type |
A1 Journal article |
|
Year |
1994 |
Publication |
The journal of chemical physics |
Abbreviated Journal |
J Chem Phys |
|
|
Volume |
101 |
Issue |
|
Pages |
1435-1443 |
|
|
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
|
Abstract |
A model of the intermolecular potential in solid C-60, which is based on Born-Mayer repulsions, van der Waals attractions, and electrostatic multipoles, is presented. The potential is expanded in terms of multipolar rotator functions. The orientation-orientation interaction and the crystal field are calculated. The orientational phase transition to the Pa3 phase is studied with the methods of statistical mechanics. The discontinuity of the order parameter at the transition and the temperature evolution of the order parameter are calculated. The lattice contraction at the phase transition is evaluated. The influence of the lattice contraction on the crystal field and on the orientational order is studied. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
New York, N.Y. |
Editor |
|
|
|
Language |
|
Wos |
A1994NW97900058 |
Publication Date |
2002-07-26 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0021-9606; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
2.952 |
Times cited |
39 |
Open Access |
|
|
|
Notes |
|
Approved |
CHEMISTRY, PHYSICAL 54/144 Q2 # PHYSICS, ATOMIC, MOLECULAR & CHEMICAL 9/35 Q2 # |
|
|
Call Number |
UA @ lucian @ c:irua:9361 |
Serial |
554 |
|
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 |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
3.836 |
Times cited |
16 |
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 |
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 |
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 |
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 |
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 |
Michel, K.H.; Verberck, B.; Nikolaev, A.V. |
|
|
Title |
Anisotropic packing and one-dimensional fluctuations of C60 molecules in carbon nanotubes |
Type |
A1 Journal article |
|
Year |
2005 |
Publication |
Physical review letters |
Abbreviated Journal |
Phys Rev Lett |
|
|
Volume |
95 |
Issue |
18 |
Pages |
185506-185506,4 |
|
|
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
|
Abstract |
The confinement of a C-60 molecule encapsulated in a cylindrical nanotube depends on the tube radius. In small tubes with radius R-T less than or similar to 7 A, a fivefold axis of the molecule coincides with the tube axis. The interaction between C-60 molecules in the nanotube is then described by a O-2-rotor model on a 1D liquid chain with coupling between orientational and displacive correlations. This coupling leads to chain contraction. The structure factor of the 1D liquid is derived. In tubes with a larger radius the molecular centers of mass are displaced off the tube axis. The distinction of two groups of peapods with on- and off-axis molecules suggests an explanation of the apparent splitting of A(g) modes of C-60 in nanotubes measured by resonant Raman scattering. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
New York, N.Y. |
Editor |
|
|
|
Language |
|
Wos |
000232887400041 |
Publication Date |
2005-10-28 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0031-9007;1079-7114; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
8.462 |
Times cited |
40 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 8.462; 2005 IF: 7.489 |
|
|
Call Number |
UA @ lucian @ c:irua:94717 |
Serial |
127 |
|
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 |
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 |
Martin, C.; Hervieu, M.; Van Tendeloo, G.; Goutenoire, F.; Michel, C.; Maignan, A.; Raveau, B. |
|
|
Title |
A mercury based cuprate with the “2212” structure: Hg2-x(Cu,Pr)xBa2PrCu2O8-\delta |
Type |
A1 Journal article |
|
Year |
1995 |
Publication |
Solid state communications |
Abbreviated Journal |
Solid State Commun |
|
|
Volume |
93 |
Issue |
1 |
Pages |
53-56 |
|
|
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
|
|
Abstract |
|
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
New York, N.Y. |
Editor |
|
|
|
Language |
|
Wos |
A1995PW08800013 |
Publication Date |
0000-00-00 |
|
|
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 |
1.897 |
Times cited |
6 |
Open Access |
|
|
|
Notes |
|
Approved |
no |
|
|
Call Number |
UA @ lucian @ c:irua:13761 |
Serial |
1995 |
|
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 |
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 |
Michel, K.H.; Costamagna; Peeters, F.M. |
|
|
Title |
Theory of anharmonic phonons in two-dimensional crystals |
Type |
A1 Journal article |
|
Year |
2015 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
|
|
Volume |
91 |
Issue |
91 |
Pages |
134302 |
|
|
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
|
Abstract |
Anharmonic effects in an atomic monolayer thin crystal with honeycomb lattice structure are investigated by analytical and numerical lattice dynamical methods. Starting from a semiempirical model for anharmonic couplings of third and fourth orders, we study the in-plane and out-of-plane (flexural) mode components of the generalized wave vector dependent Gruneisen parameters, the thermal tension and the thermal expansion coefficients as a function of temperature and crystal size. From the resonances of the displacement-displacement correlation functions, we obtain the renormalization and decay rate of in-plane and flexural phonons as a function of temperature, wave vector, and crystal size in the classical and in the quantum regime. Quantitative results are presented for graphene. There, we find that the transition temperature T-alpha from negative to positive thermal expansion is lowered with smaller system size. Renormalization of the flexural mode has the opposite effect and leads to values of T-alpha approximate to 300 K for systems of macroscopic size. Extensive numerical analysis throughout the Brillouin zone explores various decay and scattering channels. The relative importance of normal and umklapp processes is investigated. The work is complementary to crystalline membrane theory and computational studies of anharmonic effects in two-dimensional crystals. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
Lancaster, Pa |
Editor |
|
|
|
Language |
|
Wos |
000353031000001 |
Publication Date |
2015-04-17 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
1098-0121; 1550-235x |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
3.836 |
Times cited |
38 |
Open Access |
|
|
|
Notes |
; We thank B. Verberck, D. Lamoen, and A. Dobry for useful comments. We acknowledge funding from the FWO (Belgium)-MINCyT (Argentina) collaborative research project. This work is supported by the EuroGRAPHENE project CONGRAN. ; |
Approved |
Most recent IF: 3.836; 2015 IF: 3.736 |
|
|
Call Number |
UA @ lucian @ c:irua:132512 |
Serial |
4263 |
|
Permanent link to this record |
|
|
|
|
Author |
Huvé, M.; Martin, C.; Van Tendeloo, G.; Maignan, A.; Michel, C.; Hervieu, M.; Raveau, B. |
|
|
Title |
A mercury-based “1201-0201” intergrowth HgBa2La2Cu2O8+x: a 53K superconductor |
Type |
A1 Journal article |
|
Year |
1994 |
Publication |
Solid state communications |
Abbreviated Journal |
Solid State Commun |
|
|
Volume |
90 |
Issue |
|
Pages |
37-40 |
|
|
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
|
|
Abstract |
|
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
New York, N.Y. |
Editor |
|
|
|
Language |
|
Wos |
A1994ND06400008 |
Publication Date |
0000-00-00 |
|
|
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 |
1.897 |
Times cited |
7 |
Open Access |
|
|
|
Notes |
|
Approved |
no |
|
|
Call Number |
UA @ lucian @ c:irua:10032 |
Serial |
1994 |
|
Permanent link to this record |
|
|
|
|
Author |
Goutenoire, F.; Maignan, A.; Van Tendeloo, G.; Martin, C.; Michel, C.; Hervieu, M.; Raveau, B. |
|
|
Title |
Substitution of mercury for thallium in the 2223 cuprate: the 130K superconductor Tl1.6Hg0.4Ba2Cu3O10-x |
Type |
A1 Journal article |
|
Year |
1994 |
Publication |
Solid state communications |
Abbreviated Journal |
Solid State Commun |
|
|
Volume |
90 |
Issue |
|
Pages |
47-50 |
|
|
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
|
|
Abstract |
|
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
New York, N.Y. |
Editor |
|
|
|
Language |
|
Wos |
A1994ND06400010 |
Publication Date |
0000-00-00 |
|
|
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 |
1.897 |
Times cited |
16 |
Open Access |
|
|
|
Notes |
|
Approved |
PHYSICS, APPLIED 28/145 Q1 # |
|
|
Call Number |
UA @ lucian @ c:irua:10031 |
Serial |
3345 |
|
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 |
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 |
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 |
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 |
Beheshtian, J.; Sadeghi, A.; Neek-Amal, M.; Michel, K.H.; Peeters, F.M. |
|
|
Title |
Induced polarization and electronic properties of carbon-doped boron nitride nanoribbons |
Type |
A1 Journal article |
|
Year |
2012 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
|
|
Volume |
86 |
Issue |
19 |
Pages |
195433-195438 |
|
|
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
|
Abstract |
The electronic properties of boron nitride nanoribbons (BNNRs) doped with a line of carbon atoms are investigated using density functional calculations. By replacing a line of alternating B and N atoms with carbons, three different configurations are possible depending on the type of the atoms which bond to the carbons. We found very different electronic properties for these configurations: (i) the NCB arrangement is strongly polarized with a large dipole moment having an unexpected direction, (ii) the BCB and NCN arrangements are nonpolar with zero dipole moment, (iii) the doping by a carbon line reduces the band gap regardless of the local arrangement of the borons and the nitrogens around the carbon line, and (iv) the polarization and energy gap of the carbon-doped BNNRs can be tuned by an electric field applied parallel to the carbon line. Similar effects were found when either an armchair or zigzag line of carbon was introduced. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
|
Editor |
|
|
|
Language |
|
Wos |
000311694200006 |
Publication Date |
2012-11-29 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
1098-0121;1550-235X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
3.836 |
Times cited |
41 |
Open Access |
|
|
|
Notes |
; We would like to thank J. M. Pereira and S. Goedecker for helpful discussions. This work was supported by the Flemish Science Foundation (FWO-Vl), the ESF-EuroGRAPHENE project CONGRAN. M. N.-A is supported by EU-Marie Curie IIF postdoc Fellowship/299522. ; |
Approved |
Most recent IF: 3.836; 2012 IF: 3.767 |
|
|
Call Number |
UA @ lucian @ c:irua:105136 |
Serial |
1603 |
|
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 |
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 |
Michel, K.H.; Verberck, B. |
|
|
Title |
Theory of rigid-plane phonon modes in layered crystals |
Type |
A1 Journal article |
|
Year |
2012 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
|
|
Volume |
85 |
Issue |
9 |
Pages |
094303-094303,11 |
|
|
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
|
Abstract |
The lattice dynamics of low-frequency rigid-plane modes in metallic (graphene multilayers, GML) and in insulating (hexagonal boron-nitride multilayers, BNML) layered crystals is investigated. The frequencies of shearing and compression (stretching) modes depend on the layer number N and are presented in the form of fan diagrams. The results for GML and BNML are very similar. In both cases, only the interactions (van der Waals and Coulomb) between nearest-neighbor planes are effective, while the interactions between more distant planes are screened. A comparison with recent Raman scattering results on low-frequency shear modes in GML [Tan et al., Nat. Mater., in press, doi: 10.1038/nmat3245, (2012)] is made. Relations with the low-lying rigid-plane phonon dispersions in the bulk materials are established. Master curves, which connect the fan diagram frequencies for any given N, are derived. Static and dynamic thermal correlation functions for rigid-layer shear and compression modes are calculated. The results might be of use for the interpretation of friction force experiments on multilayer crystals. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
|
Editor |
|
|
|
Language |
|
Wos |
000301646000006 |
Publication Date |
2012-03-19 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
1098-0121;1550-235X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
3.836 |
Times cited |
38 |
Open Access |
|
|
|
Notes |
; The authors are indebted to J. Maultzsch for bringing Ref. 20 to their attention. They thank D. Lamoen, F.M. Peeters, B. Trauzettel, and C. Van Haesendonck for useful discussions. This work has been financially supported by the Research Foundation Flanders (FWO). ; |
Approved |
Most recent IF: 3.836; 2012 IF: 3.767 |
|
|
Call Number |
UA @ lucian @ c:irua:97787 |
Serial |
3619 |
|
Permanent link to this record |
|
|
|
|
Author |
Michel, K.H.; Verberck, B. |
|
|
Title |
Phonon dispersions and piezoelectricity in bulk and multilayers of hexagonal boron nitride |
Type |
A1 Journal article |
|
Year |
2011 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
|
|
Volume |
83 |
Issue |
11 |
Pages |
115328-115328,14 |
|
|
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
|
Abstract |
A unified theory of phonon dispersions and piezoelectricity in bulk and multilayers of hexagonal boron nitride (h-BN) is derived. The dynamical matrix is calculated on the basis of an empirical force constant model of intralayer valence and interlayer van der Waals interactions. Coulomb interactions are calculated by Ewalds method, adapted for the three-dimensional (3D) and the multilayer case. The deformation of the ionic charge distribution with long-wave lattice displacements is taken into account. Special attention is devoted to the nonanalytic long-range Coulomb contribution to the dynamical matrix which is different for the 3D crystal and the multilayer case. Consequently there is a splitting of the transverse optical (TO) and longitudinal optical (LO) phonon branches of E1u symmetry and a discontinuity of the A2u branch at the Γ point in 3D h-BN. No such splitting and discontinuity at Γ are present in multilayer crystals with a finite number N of layers. There a diverging bundle of N overbending optical phonon branches emerges from Γ. Borns long-wave theory is applied and extended for the study of piezoelectricity in layered crystals. While 3D h-BN and h-BN multilayers with an even number of layers (symmetry D6h) are not piezoelectric, multilayers with an uneven number of Nu layers (symmetry D3h) are piezoelectric; the piezoelectric coefficient e1,11 is inversely proportional to Nu. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
|
Editor |
|
|
|
Language |
|
Wos |
000288783700005 |
Publication Date |
2011-03-24 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
1098-0121;1550-235X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
3.836 |
Times cited |
82 |
Open Access |
|
|
|
Notes |
; Discussions with G. Heger, B. Partoens, and F. M. Peeters are gratefully acknowledged. This work has been supported by the Flemish Science Foundation (FWO-V1) and the Bijzonder Onderzoeksfonds, Universiteit Antwerpen (BOF-UA). ; |
Approved |
Most recent IF: 3.836; 2011 IF: 3.691 |
|
|
Call Number |
UA @ lucian @ c:irua:89602 |
Serial |
2603 |
|
Permanent link to this record |
|
|
|
|
Author |
Tsvyashchenko, A.V.; Nikolaev, A.V.; Velichkov, A.I.; Salamatin, A.V.; Fomicheva, L.N.; Ryasny, G.K.; Sorokin, A.A.; Kochetov, O.I.; Budzynski, M.; Michel, K.H. |
|
|
Title |
Lowering of the spatial symmetry at the gamma ->alpha phase transition in cerium |
Type |
A1 Journal article |
|
Year |
2010 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
|
|
Volume |
82 |
Issue |
9 |
Pages |
1-4 |
|
|
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
|
Abstract |
Using time-differential perturbed angular correlation spectroscopy we have measured the electric field gradient (EFG) at 111Cd probe nuclei in solid Ce in a pressure range up to 8 GPa. Covering various allotropic phases of Ce, we find that the value of the EFG in the cubic α phase is almost four times larger than in the cubic γ phase and close to values in the noncubic phases α′ and α″. These results together with the differences in time modulation of the spectra are interpreted as evidence for quadrupolar electronic charge-density ordering and symmetry lowering at the γ→α transition while the lattice remains face-centered cubic |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
|
Editor |
|
|
|
Language |
|
Wos |
000282004400001 |
Publication Date |
2010-09-16 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
1098-0121;1550-235X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
3.836 |
Times cited |
11 |
Open Access |
|
|
|
Notes |
; This work is supported by the Program of the Presidium of the Russian Academy of Sciences “Physics of Strongly Compressed Matter.” We are grateful to S. M. Stishov, B. Verberck, A. N. Grum-Grzhimailo, V. B. Brudanin and G. Heger for support of this work and discussion of the results. ; |
Approved |
Most recent IF: 3.836; 2010 IF: 3.774 |
|
|
Call Number |
UA @ lucian @ c:irua:85464 |
Serial |
1854 |
|
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 |
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 |
Michel, K.H.; Verberck, B. |
|
|
Title |
Theory of elastic and piezoelectric effects in two-dimensional hexagonal boron nitride |
Type |
A1 Journal article |
|
Year |
2009 |
Publication |
Physical review : B : solid state |
Abbreviated Journal |
Phys Rev B |
|
|
Volume |
80 |
Issue |
22 |
Pages |
224301,1-224301,10 |
|
|
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
|
Abstract |
Starting from an empirical force constant model of valence interactions and calculating by Ewalds method the ion-ion force constants, we derive the dynamical matrix for a monolayer crystal of hexagonal boron nitride (h-BN). The phonon dispersion relations are calculated. The interplay between valence and Coulomb forces is discussed. It is shown by analytical methods that the longitudinal and the transverse optical (LO and TO) phonon branches for in-plane motion are degenerate at the Γ point of the Brillouin zone. Away from Γ, the LO branch exhibits pronounced overbending. It is found that the nonanalytic Coulomb contribution to the dynamical matrix causes a linear increase of the LO branch with increasing wave vector starting at Γ. This effect is general for two-dimensional (2D) ionic crystals. Performing a long-wavelength expansion of the dynamical matrix, we use Borns perturbation method to calculate the elastic constants (tension coefficients). Since the crystal is noncentrosymmetric, internal displacements due to relative shifts between the two sublattices (B and N) contribute to the elastic constants. These internal displacements are responsible for piezoelectric and dielectric phenomena. The piezoelectric stress constant and the dielectric susceptibility of 2D h-BN are calculated. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
Lancaster, Pa |
Editor |
|
|
|
Language |
|
Wos |
000273228500045 |
Publication Date |
2009-12-21 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
1098-0121;1550-235X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
3.836 |
Times cited |
96 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 3.836; 2009 IF: 3.475 |
|
|
Call Number |
UA @ lucian @ c:irua:80576 |
Serial |
3616 |
|
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 |
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 |
|
|
|
|
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 |
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 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 |
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 |
Verberck, B.; Nikolaev, A.V.; Michel, K.H. |
|
|
Title |
Orientational charge density waves and the metal-insulator transition in polymerized KC60 |
Type |
A1 Journal article |
|
Year |
2005 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
|
|
Volume |
71 |
Issue |
16 |
Pages |
165117-11 |
|
|
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
|
Abstract |
A theoretical model is presented for the description of the metal-insulator transition which accompanies the structural phase transition at T approximate to 50 K in polymerized KC60. The model involves orientational charge density waves (along the C-60 polymer chains) which were introduced previously for a description of the structural phase transition. A satisfactory qualitative and quantitative understanding is obtained when the three-dimensionality of the crystal and the presence of the K+ counterions is properly taken into account. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
|
Editor |
|
|
|
Language |
|
Wos |
000228763100035 |
Publication Date |
2005-04-27 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
1098-0121;1550-235X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
3.836 |
Times cited |
1 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 3.836; 2005 IF: 3.185 |
|
|
Call Number |
UA @ lucian @ c:irua:104076 |
Serial |
2514 |
|
Permanent link to this record |
|
|
|
|
Author |
Michel, K.H.; Copley, J.R.D.; Neumann, D.A. |
|
|
Title |
Microscopic theory of orientational disorder and the orientational phase transition in solid C60 |
Type |
A1 Journal article |
|
Year |
1992 |
Publication |
Physical review letters |
Abbreviated Journal |
Phys Rev Lett |
|
|
Volume |
68 |
Issue |
19 |
Pages |
2929-2932 |
|
|
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
|
Abstract |
We have developed a microscopic theory which describes the orientational dynamics of C60 molecules in the face-centered-cubic phase of C60 fullerite. The molecular interaction potential and the crystal-field potential are formulated in terms of symmetry-adapted rotator functions. The phase transition to the Pa3BAR structure is driven by an active multipolar mode of T2g symmetry belonging to the l = 10 manifold. The Birman criterion is satisfied. The transition is found to be of first order. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
New York, N.Y. |
Editor |
|
|
|
Language |
|
Wos |
A1992HT64800019 |
Publication Date |
2002-07-27 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0031-9007; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
7.512 |
Times cited |
94 |
Open Access |
|
|
|
Notes |
|
Approved |
|
|
|
Call Number |
UA @ lucian @ c:irua:95492 |
Serial |
2032 |
|
Permanent link to this record |