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Author Chang, C.C.; Michels, J.G.; Cheng, H.H.; Nicholas, R.J.; Peeters, F.M.; Wu, X.G.; Ossau, W.; Waag, A.; Landwehr, G.
Title A cyclotron resonance study of the resonant polaron coupling in CdTe/CdMgTe quantum wells Type P3 Proceeding
Year 1997 Publication Abbreviated Journal
Volume Issue Pages 383-386
Keywords P3 Proceeding; Condensed Matter Theory (CMT)
Abstract
Address
Corporate Author Thesis
Publisher World Scientific Place of Publication Singapore 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 (down) UA @ lucian @ c:irua:19306 Serial 605
Permanent link to this record
 

 
Author Michel, K.H.; Copley, J.R.D.
Title Orientation fluctuations, diffuse scattering and orientational order in solid C60 Type H3 Book chapter
Year 1996 Publication Abbreviated Journal
Volume Issue Pages 381-384
Keywords H3 Book chapter; Condensed Matter Theory (CMT)
Abstract
Address
Corporate Author Thesis
Publisher World Scientific Place of Publication Singapore 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 COMPUTER SCIENCE, INTERDISCIPLINARY 11/104 Q1 # PHYSICS, MATHEMATICAL 1/53 Q1 #
Call Number (down) UA @ lucian @ c:irua:16358 Serial 2512
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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 (down) UA @ lucian @ c:irua:16357 Serial 2034
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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 (down) UA @ lucian @ c:irua:145630 Serial 4751
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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 (down) UA @ lucian @ c:irua:142444 Serial 4603
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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 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 (down) UA @ lucian @ c:irua:140309 Serial 4462
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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 (down) UA @ lucian @ c:irua:13761 Serial 1995
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Author Raveau, B.; Hervieu, M.; Michel, C.; Martin, C.; Maignan, A.; Van Tendeloo, G.
Title Crystal chemistry of mercury based layered cuprates and oxycarbonates Type H3 Book chapter
Year 1995 Publication Abbreviated Journal
Volume Issue Pages 132-149
Keywords H3 Book chapter; Electron microscopy for materials research (EMAT)
Abstract
Address
Corporate Author Thesis
Publisher Narosa Place of Publication New Delhi 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 no
Call Number (down) UA @ lucian @ c:irua:13313 Serial 552
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Author Hervieu, M.; Van Tendeloo, G.; Michel, C.; Martin, C.; Maignan, A.; Raveau, B.
Title Synthesis and characterization of mercury based “1222” cuprates (Hg1-xMx)(Sr,Ba)2Pr2Cu2O9-\delta (M = Pr, Pb, Bi, Tl) Type A1 Journal article
Year 1995 Publication Journal of solid state chemistry Abbreviated Journal J Solid State Chem
Volume 115 Issue Pages 525-531
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract Five new layered cuprates, with a 1222-type structure, have been synthesized according to the formula (Hg(1-x)M(x))(Sr,Ba)(2) Pr2Cu2O9-delta with M = Pr, Pb, Pi, and Tl. They crystallize in a tetragonal cell with a approximate to a(p) and c approximate to 29.5 Angstrom; their structure consists in a triple intergrowth of oxygen-deficient perovskite, rock-salt-and fluorite-type layers. They are characterized by a mixed [Hg(1-x)M(x)O(1-delta)] layer in the rock-sail-type slice. The ED and HREM studies show that Tl, Bi, and Pb are statistically distributed in the mixed [Hg(1-x)M(x)O(1-delta)] layer, contrary to Pr which involves an ordering phenomenon along a. Different stacking defects are observed and discussed as well as the cleavage mode of the crystals. (C) 1995 Academic Press, Inc.
Address
Corporate Author Thesis
Publisher Place of Publication London Editor
Language Wos A1995QN27700033 Publication Date 2002-10-07
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 MATERIALS SCIENCE, MULTIDISCIPLINARY 135/271 Q2 # PHYSICS, APPLIED 70/145 Q2 # PHYSICS, CONDENSED MATTER 40/67 Q3 #
Call Number (down) UA @ lucian @ c:irua:13311 Serial 3412
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Author Van Tendeloo, G.; Krekels, T.; Amelinckx, S.; Babu, T.G.N.; Greaves, C.; Hervieu, M.; Michel, C.; Raveau, B.
Title Structural investigations of recently discovered high Tc superconductors Type A1 Journal article
Year 1995 Publication Microscopy research and technique Abbreviated Journal Microsc Res Techniq
Volume 30 Issue Pages 102-122
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 A1995QH52800002 Publication Date 2005-02-23
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1059-910X;1097-0029; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 1.154 Times cited 4 Open Access
Notes Approved MATERIALS SCIENCE, MULTIDISCIPLINARY 135/271 Q2 # PHYSICS, APPLIED 70/145 Q2 # PHYSICS, CONDENSED MATTER 40/67 Q3 #
Call Number (down) UA @ lucian @ c:irua:13307 Serial 3241
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 (down) UA @ lucian @ c:irua:132512 Serial 4263
Permanent link to this record
 

 
Author Michel, K.H.; Costamagna; Peeters, F.M.
Title Theory of thermal expansion in 2D crystals Type A1 Journal article
Year 2015 Publication Physica status solidi: B: basic research Abbreviated Journal Phys Status Solidi B
Volume 252 Issue 252 Pages 2433-2437
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract The thermal expansion alpha(T) in layered crystals is of fundamental and technological interest. As suggested by I. M. Lifshitz in 1952, in thin solid films (crystalline membranes) a negative contribution to alpha(T) is due to anharmonic couplings between in-plane stretching modes and out-of-plane bending (flexural modes). Genuine in-plane anharmonicities give a positive contribution to alpha(T). The competition between these two effects can lead to a change of sign (crossover) from a negative value of alpha(T) in a temperature (T) range T <= T-alpha to a positive value of alpha(T) for T > T-alpha in layered crystals. Here, we present an analytical lattice dynamical theory of these phenomena for a two-dimensional (2D) hexagonal crystal. We start from a Hamiltonian that comprises anharmonic terms of third and fourth order in the lattice displacements. The in-plane and out-of-plane contributions to the thermal expansion are studied as functions of T for crystals of different sizes. Besides, renormalization of the flexural mode frequencies plays a crucial role in determining the crossover temperature T-alpha. Numerical examples are given for graphene where the anharmonic couplings are determined from experiments. The theory is applicable to other layer crystals wherever the anharmonic couplings are known. (C) 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim
Address
Corporate Author Thesis
Publisher Place of Publication Berlin Editor
Language Wos 000364690400014 Publication Date 2015-08-06
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0370-1972 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 1.674 Times cited 21 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 Euro GRAPHENE project CONGRAN. ; Approved Most recent IF: 1.674; 2015 IF: 1.489
Call Number (down) UA @ lucian @ c:irua:130281 Serial 4264
Permanent link to this record
 

 
Author Michel, K.H.; Lamoen, D.; David, W.I.F.
Title Orientational order and disorder in solid C60 : theory and diffraction experiments Type A1 Journal article
Year 1995 Publication Acta crystallographica: section A: foundations of crystallography Abbreviated Journal Acta Crystallogr A
Volume 51 Issue 3 Pages 365-374
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Starting from a microscope model of the intermolecular potential, a unified description is presented of the Bragg scattering law in the orientationally disordered and in the ordered phase of solid C-60. The orientational structure factor is expanded in terms of symmetry-adapted surface harmonics. The expansion coefficients are calculated from theory and compared with experiment Their temperature evolution is studied in the disordered phase at the 260 K transitions and in the ordered phase. In the ordered phase, new results from high-resolution neutron powder diffraction are given. In the disordered phase, space group Fm $($) over bar$$ 3m, the reflections have A(1g) symmetry; in the ordered phase, space group Pa $$($) over bar 3, reflections of T-2g symmetry appear and in addition the A(1g) reflections are renormalized. The orientational density distribution is calculated. The effective crystal-field potential is constructed, its temperature evolution in the ordered phase is studied and related to the occurrence of an orientational glass.
Address
Corporate Author Thesis
Publisher Place of Publication Copenhagen Editor
Language Wos A1995RB59400018 Publication Date 2002-07-27
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0108-7673; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.307 Times cited 14 Open Access
Notes Approved CHEMISTRY, MULTIDISCIPLINARY 65/163 Q2 # CRYSTALLOGRAPHY 10/26 Q2 #
Call Number (down) UA @ lucian @ c:irua:12189 Serial 2518
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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 (down) UA @ lucian @ c:irua:109829 Serial 249
Permanent link to this record
 

 
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
Corporate Author Thesis
Publisher Place of Publication Berlin Editor
Language Wos 000312215300072 Publication Date 2012-11-19
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0370-1972; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 1.674 Times cited 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 (down) UA @ lucian @ c:irua:105992 Serial 2907
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 (down) UA @ lucian @ c:irua:105136 Serial 1603
Permanent link to this record
 

 
Author Martin, C.; Hervieu, M.; Huvé, M.; Michel, C.; Maignan, A.; Van Tendeloo, G.; Raveau, B.
Title Lead-mercury-based superconductors – the 1212-cuprate Pb0.7Hg0.3Sr2+xCa0.7Nd0.3-xCu2O7-\delta and the new oxycarbonate Pb0.7Hg0.3Sr4Cu2CO3O7 Type A1 Journal article
Year 1994 Publication Physica: C : superconductivity Abbreviated Journal Physica C
Volume 222 Issue 1-2 Pages 19-26
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract A new superconducting mercury oxycarbonate, Pb0.7Hg0.3Sr4Cu2CO3O7, has been synthesized. This tetragonal phase (a = 3.824 angstrom, c= 16.468 angstrom) consists of an intergrowth of two nonsuperconducting compounds, Sr2CuO2CO3 and Pb0.7Hg0.3Sr2CuO5. It exhibits after optimization a critical temperature of 70 K, with a sharp transition and a superconducting volume fraction of 50%. Its behavior can be compared to that of thallium oxycarbonates previously isolated. This study is completed by a reinvestigation of the 1212 cuprate of the system Hg-Pb-Sr-Ca-Nd-Cu. A superconducting phase with the 1212 structure, similar to that previously obtained but with a significantly different composition, Pb0.7Hg0.3Sr2+xCa0.7Nd0.3-xCu2O7, has been obtained, with a T(c onset) of 100 K. The behavior of the latter is compared with other lead-based 1212 cuprates.
Address
Corporate Author Thesis
Publisher Place of Publication Amsterdam Editor
Language Wos A1994NB49400004 Publication Date 2002-10-17
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0921-4534; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 0.942 Times cited 49 Open Access
Notes Approved no
Call Number (down) UA @ lucian @ c:irua:104517 Serial 1813
Permanent link to this record
 

 
Author Raveau, B.; Michel, C.; Hervieu, M.; Van Tendeloo, G.; Maignan, A.
Title Stabilization of mercury-based superconductors by foreign cations Type A1 Journal article
Year 1994 Publication Annales de chimie (1914) T2 – 4th North-African Materials Science Symposium (JMSM 94), NOV 23-24, 1994, CASABLANCA, MOROCCO Abbreviated Journal 4th North-African Materials Science Symposium (JMSM 94), NOV 23-24, 1994, CASABLANCA, MOROCCO
Volume 19 Issue 7-8 Pages 487-492
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract The recently discovered superconducting mercury-based cuprates HgBa2Can-1CunO2n+2+delta have proved difficult to synthesize as single phases and are sensitive to environment (CO2, moisture). The present paper gives an overview of new series mercury based superconductors, whose stabilisation is based on the fact that a foreign cation with a higher valency than Hg(II) must be introduced in the mercury layers, in order to fill up partially the oxygen vacancies of these layers. By this method, several new series of superconductors involving strontium instead of barium with critical temperatures ranging from 27 K to 95 K have been isolated : Hg0.5Bi0.5Sr2-xLaxCuO4+delta, Hg(0.5)Bi(0.5)Sr(2)Ca(1-x)R(x)Cu(2)O(6+delta) (R Y, Nd, Pr), Pb0.7Hg0.3Sr2-xLaxCuO4+delta, Pb(0.7)Hg(0.3)Sr(2)Ca(1-x)R(x)Cu(2)O(6+delta) (R = Y, Nd) Hg(1-x)Pr(x)Sr(2)A(1-x')Pr(x') Cu2O6+delta (A = Sr, Ca), Pb0.7Hg0.3Sr2Cu2CO3O7 and Hg1-xCrxSr2CuO4+delta. The behaviour of the praseodymium cuprates that exhibit a rather sharp transition and reach a Tc of 85 K is especially discussed. A method to synthesize new ''Ba-Hg'' superconducting cuprates with the 1212 structure at normal pressure with a Tc up to 110 K is also presented.
Address
Corporate Author Thesis
Publisher Place of Publication Paris Editor
Language Wos A1994RC75300027 Publication Date 0000-00-00
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0151-9107 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor Times cited 2 Open Access
Notes Approved PHYSICS, APPLIED 28/145 Q1 #
Call Number (down) UA @ lucian @ c:irua:104472 Serial 3137
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Author Huve, M.; Martin, C.; Maignan, A.; Michel, C.; Van Tendeloo, G.; Hervieu, M.; Raveau, B.
Title A new cuprate with mercury bilayers : the “2222” oxide Hg2-xMxBa2Pr2Cu2O10-\delta (M= Cu,Pr) Type A1 Journal article
Year 1995 Publication Journal of solid state chemistry Abbreviated Journal J Solid State Chem
Volume 114 Issue 1 Pages 230-235
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract A ''2222'' cuprate with mercury bilayers (Hg1.5Cu0.2Pr0.3)Ba2Pr2Cu2O10-delta, has been synthesized for the first time. It crystallizes in the P4/nmm space group with a = 3.9072(1) Angstrom and c = 17.219(1) Angstrom. The powder XRD and HREM studies of this new cuprate show that its structure consists of an intergrowth of double pyramidal (oxygen-deficient perovskite) copper layers, with double fluorite-type layers and distorted triple rock salt layers (mercury bilayers). The structure of this phase can be deduced from that of the ''2212'' mercury cuprate (Hg1.5Cu0.2Pr0.3)Ba2PrCu2O8-delta by the introduction of one additional [PrO2]infinity fluorite layer. The regular stacking of the metallic layer and the uniform cationic distribution in the mercury bilayers are remarkable features of this cuprate. The stabilization of the mercury bilayers by praseodymium and the absence of superconductivity are discussed. (C) 1995 Academic Press, Inc.
Address
Corporate Author Thesis
Publisher Place of Publication London Editor
Language Wos A1995QA17000033 Publication Date 2002-10-07
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 6 Open Access
Notes Approved PHYSICS, APPLIED 28/145 Q1 #
Call Number (down) UA @ lucian @ c:irua:104448 Serial 2310
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Author Callebaut, A.K.; Michel, K.H.
Title Microscopic theory of orientational disorder and lattice instability in solid C70 Type A1 Journal article
Year 1995 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 52 Issue 21 Pages 15279-15290
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract We have developed a microscopic theory which describes the orientational dynamics of C-70 molecules and its coupling to lattice displacements in the face-centered-cubic phase of C-70 fullerite. The single-molecule orientational density distribution in the disordered phase is calculated. The ferroelastic transition to the rhombohedral phase is investigated. The discontinuity of the orientational order parameter at the phase transition is calculated. It is found that the transition leads to a stretching of the primitive unit cell along a [111] cubic direction. A softening of the elastic constant c(44) at the transition is predicted.
Address
Corporate Author Thesis
Publisher Place of Publication Lancaster, Pa Editor
Language Wos A1995TK97900042 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 20 Open Access
Notes Approved PHYSICS, APPLIED 28/145 Q1 #
Call Number (down) UA @ lucian @ c:irua:104421 Serial 2031
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Author Copley, J.R.D.; Michel, K.H.
Title Multiple orientational order parameters in solid C60 Type A1 Journal article
Year 1997 Publication Physica: B : condensed matter T2 – International Conference on Neutron Scattering, AUG 17-21, 1997, TORONTO, CANADA Abbreviated Journal Physica B
Volume 241 Issue Pages 454-455
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract The transition Fm (3) over bar m -->Pa (3) over bar in solid C-60 is driven by the condensation of orientational modes belonging to X-5(+) irreducible representations (irreps) of Fm (3) over bar m. Taking into account irreps up to the manifold l = 12, we have studied the primary and secondary orientational order parameters loops). We have numerically solved the coupled molecular field equations for these oops and calculated the temperature dependence of Bragg reflection intensities. (C) 1998 Elsevier Science B.V. All rights reserved.
Address
Corporate Author Thesis
Publisher Place of Publication Amsterdam Editor
Language Wos 000074062600130 Publication Date 2002-07-25
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0921-4526; ISBN Additional Links UA library record; WoS full record
Impact Factor 1.386 Times cited Open Access
Notes Approved Most recent IF: 1.386; 1997 IF: 0.991
Call Number (down) UA @ lucian @ c:irua:104360 Serial 2228
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Author Bussmann-Holder, A.; Michel, K.H.
Title Proton tunneling and nonlinear polarizability effects in hydrogen-bonded ferroelectrics Type P1 Proceeding
Year 1998 Publication AIP conference proceedings T2 – 5th Williamsburg Workshop on 1st-Principles Calculations for, Ferroelectrics, FEB 01-04, 1998, WILLIAMSBURG, VA Abbreviated Journal
Volume Issue Pages 202-206
Keywords P1 Proceeding; Condensed Matter Theory (CMT)
Abstract Hydrogen-bonded ferroelectrics are modelled by a coupled spin/nonlinear lattice (polarizability) interaction Hamiltonian, where specifically the geometry of the hydrogen bond is included. The model leads to a structural phase transition and describes correctly the isotope effect due to the substitution H/D in hydrogen-bonded systems in terms of bond length changes.
Address
Corporate Author Thesis
Publisher Place of Publication New York Editor
Language Wos 000075034000022 Publication Date 0000-00-00
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue 436 Edition
ISSN 1-56396-730-8 ISBN Additional Links UA library record; WoS full record;
Impact Factor Times cited Open Access
Notes Approved Most recent IF: NA
Call Number (down) UA @ lucian @ c:irua:104344 Serial 2733
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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 (down) UA @ lucian @ c:irua:104131 Serial 1942
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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 (down) UA @ lucian @ c:irua:104076 Serial 2514
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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 (down) UA @ lucian @ c:irua:103905 Serial 2187
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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 (down) UA @ lucian @ c:irua:103752 Serial 27
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Author Bussmann-Holder, A.; Dalal, N.; Michel, K.H.
Title Polarizability induced cooperative proton ordering, coexistence of order/disorder and displacive dynamics and isotope effects in hydrogen-bonded systems Type A1 Journal article
Year 2000 Publication The journal of physics and chemistry of solids T2 – Williamsburg Workshop on Ferroelectrics 99, JAN 31-FEB 03, 1999, WILLIAMSBURG, VIRGINIA Abbreviated Journal J Phys Chem Solids
Volume 61 Issue 2 Pages 271-274
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Despite the general belief that hydrogen-bonded ferro- and antiferroelectrics undergo a pure order/disorder transition at the structural instability, new NMR data and a new theoretical concept yield convincing evidence that a pronounced displacive component is present in these systems, which modifies substantially the temperature dependencies of the tunnel and lattice mode frequencies. The experiments and their interpretation are presented. (C) 1999 Elsevier Science Ltd. All rights reserved.
Address
Corporate Author Thesis
Publisher Pergamon-elsevier science ltd Place of Publication Oxford Editor
Language Wos 000084147000020 Publication Date 2002-07-25
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0022-3697; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.059 Times cited 8 Open Access
Notes Approved Most recent IF: 2.059; 2000 IF: 1.003
Call Number (down) UA @ lucian @ c:irua:103469 Serial 2660
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Author Verberck, B.; Michel, K.H.; Nikolaev, A.V.
Title Crystal structures of polymerized fullerides AC60, A=K, Rb, Cs, and alkali-mediated interactions Type A1 Journal article
Year 2002 Publication The journal of chemical physics Abbreviated Journal J Chem Phys
Volume 116 Issue 23 Pages 10462-10474
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Starting from a model of rigid interacting C-60 polymer chains on an orthorhombic lattice, we study the mutual orientation of the chains and the stability of the crystalline structures Pmnn and I2/m. We take into account (i) van der Waals interactions and electric quadrupole interactions between C-60 monomers on different chains as well as (ii) interactions of the monomers with the surrounding alkali atoms. The direct interactions (i) always lead to an antiferrorotational structure Pmnn with alternate orientation of the C-60 chains in planes (001). The interactions (ii) with the alkalis consist of two parts: translation-rotation (TR) coupling where the orientations of the chains interact with displacements of the alkalis, and quadrupolar electronic polarizability (ep) coupling, where the electric quadrupoles on the C-60 monomers interact with induced quadrupoles due to excited electronic d-states of the alkalis. Both interactions (ii) lead to an effective orientation-orientation interaction between the C-60 chains and always favor the ferrorotational structure I2/m, where C-60 chains have a same orientation. The structures Pmnn for KC60 and I2/m for Rb- and CsC60 are the result of a competition between the direct interaction (i) and the alkali-mediated interactions (ii). In Rb- and CsC60 the latter are found to be dominant, the preponderant role being played by the quadrupolar electronic polarizability of the alkali ions. (C) 2002 American Institute of Physics.
Address
Corporate Author Thesis
Publisher Place of Publication New York, N.Y. Editor
Language Wos 000175905800044 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 12 Open Access
Notes Approved Most recent IF: 2.965; 2002 IF: 2.998
Call Number (down) UA @ lucian @ c:irua:103350 Serial 578
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Author Verberck, B.; Nikolaev, A.V.; Michel, K.H.
Title Theoretical model for the structural phase transition and the metal-insulator transition in polymerized KC60 Type A1 Journal article
Year 2004 Publication Fullerenes, nanotubes, and carbon nanostructures T2 – 6th Biennial International Workshop on Fullerenes and Atomic Clusters, JUN 30-JUL 04, 2003, St Petersburg, RUSSIA Abbreviated Journal Fuller Nanotub Car N
Volume 12 Issue 1-2 Pages 243-252
Keywords A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
Abstract The recently discovered structural phase transition in Polymerized KC60 at about 50K leads to a doubling of the unit cell volume and is accompanied by a metal-insulator transition. Here, we show that the ((a) over right arrow + (c) over right arrow, (b) over right arrow, (a) over right arrow – (c) over right arrow) superstructure results from orientational charge density waves along the polymer chains and correlated displacements of the K+ ions. The presented model can also account for the metal-insulator transition. The effect is specific for the space group Pmnn of KC60 and is absent in both Rb- and CsC60 (space group 12/m), in agreement with the present experimental knowledge of these compounds.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000220551600040 Publication Date 2004-03-15
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1536-383X;1536-4046; ISBN Additional Links UA library record; WoS full record
Impact Factor 1.35 Times cited Open Access
Notes Approved Most recent IF: 1.35; 2004 IF: 1.117
Call Number (down) UA @ lucian @ c:irua:103259 Serial 3607
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Author Copley, J.R.D.; Michel, K.H.
Title Neutron and X-ray-scattering cross sections of orientationally disordered solid C60 Type A1 Journal article
Year 1993 Publication Journal of physics : condensed matter Abbreviated Journal J Phys-Condens Mat
Volume 5 Issue 26 Pages 4353-4370
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Differential cross sections for neutron and x-ray scattering have been derived for the orientationally disordered phase of solid C60. Interaction centres are placed at nuclei and at the centres of interatomic bonds. Bragg and diffuse scattering cross sections, for single crystals and for powders, are formulated using symmetry-adapted rotator functions. Thermal averages are calculated taking account of crystal field effects. Thermally averaged orientational distribution functions have also been calculated.
Address
Corporate Author Thesis
Publisher Place of Publication London Editor
Language Wos A1993LK74100008 Publication Date 2002-08-25
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0953-8984;1361-648X; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.346 Times cited 34 Open Access
Notes Approved MATERIALS SCIENCE, MULTIDISCIPLINARY 96/271 Q2 #
Call Number (down) UA @ lucian @ c:irua:102972 Serial 2298
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