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Author Mattauch, S.; Heger, G.; Michel, K.H. pdf  doi
openurl 
  Title High resolution neutron and X-ray diffraction studies as a function of temperature and electric field of the ferroelectric phase transition of RDP Type A1 Journal article
  Year (down) 2004 Publication Crystal research and technology Abbreviated Journal Cryst Res Technol  
  Volume 39 Issue 12 Pages 1027-1054  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract Neutron and high resolution X-ray diffraction investigations on perfect single crystals of RbH2PO4 (RDP), a hydrogen bonded ferroelectric of KDP type are reported. The results of crystal structure analysis from diffraction data, below and above the paraelectric – ferroelectric phase transition, support a disorder – order character Of [PO4H2](-)-groups. The tetragonal symmetry of the paraelectric phase with the double well potential of the hydrogen atoms obtained by diffraction, results simply from a time-space average of orthorhombic symmetry. According to the group – subgroup relation between the tetragonal space group 142d and the orthorhombic Fdd2 a short range order of ferroelectric clusters in the tetragonal phase is observed. With decreasing temperature the ferroelectric clusters increase and the long range interaction between their local polarisation vectors leads to the formation of lamellar ferroelectric domains with alternating polarisation directions at T-C = 147 K. From the high resolution X-ray data it is concluded that below T-C the ferroelastic strain in the (a,b)-plane leads to micro-angle grain boundaries at the domain walls. The tilt angle is enhanced by an applied electric field parallel to the ferroelectric axis. The resulting dislocations at the domain walls persist in the paraelectric phase leading to a memory effect for the arrangement of twin lamellae. With increased electric field the phase transition temperature T-C is decreased.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Berlin Editor  
  Language Wos 000225681100001 Publication Date 2004-11-12  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0232-1300;1521-4079; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 1 Times cited 12 Open Access  
  Notes Approved Most recent IF: 1; 2004 IF: 0.770  
  Call Number UA @ lucian @ c:irua:94785 Serial 1459  
Permanent link to this record
 
 
Author Nikolaev, A.V.; Michel, K.H. doi  openurl
  Title Ab initio approach to superexchange interactions in alkali doped fullerides AC60 Type P1 Proceeding
  Year (down) 2004 Publication AIP conference proceedings T2 – 18th International Winterschool/Euroconference on Electronic Properties, of Novel Materials, MAR 06-JUN 13, 2004, Kirchberg, AUSTRIA Abbreviated Journal  
  Volume Issue Pages 393-396  
  Keywords P1 Proceeding; Condensed Matter Theory (CMT)  
  Abstract The superexchange interactions between the fullerenes arise as a result of the electron transfer from the C-60 molecule to the alkali atom and back. We present a scheme, which is a configuration interaction approach based on the valence bond (Heitler-London) method. The effect of superexchange is described together with chemical bonding by constructing and solving a secular equation, rather than by using a perturbation treatment. We have considered 180degrees and 90degrees superexchange for the C-60 Cs-C-60 pathways. The calculations account for unusual electronic properties of polymer orthorhombic and quenched cubic phases of CsC60: two lines in nuclear magnetic resonance experiments, the development of a spin-singlet ground state and a decrease of magnetic susceptibility as T-->0.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication New York Editor  
  Language Wos 000224699400085 Publication Date 2004-11-11  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume 723 Series Issue Edition  
  ISSN 0-7354-0204-3 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor Times cited Open Access  
  Notes Approved Most recent IF: NA  
  Call Number UA @ lucian @ c:irua:103752 Serial 27  
Permanent link to this record
 
 
Author Verberck, B.; Nikolaev, A.V.; Michel, K.H. doi  openurl
  Title Theoretical model for the structural phase transition and the metal-insulator transition in polymerized KC60 Type A1 Journal article
  Year (down) 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 UA @ lucian @ c:irua:103259 Serial 3607  
Permanent link to this record
 
 
Author Verberck, B.; Nikolaev, A.V.; Michel, K.H. openurl 
  Title Orientational charge density waves and the metal-insulator transition in polymerized KC60 Type A1 Journal article
  Year (down) 2004 Publication AIP conference proceedings Abbreviated Journal  
  Volume 723 Issue Pages 339-342  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract Polymerized KC60 undergoes a structural phase transition accompanied by a metal-insulator transition around 50 K. To explain the structural aspect, a mechanism involving small orientational deviations of the valence electron density on every C-60 monomer orientational charge density waves (OCDWs) – has already been proposed earlier. In the present work, we address the metal-insulator transition using the OCDW concept. We are inspired by the analogy between a polymer chain exhibiting an OCDW and a linear atomic chain undergoing a static lattice deformation doubling the unit cell: such a deformation implies a band gap at the zone boundary, yielding an insulating state (Peierls instability). Within our view, a similar mechanism occurs in polymerized KC60; the OCDW plays the role of the lattice deformation. We present tight-binding band structure calculations and conclude that the metal-insulator transition can indeed be explained using OCDWs, but that the threedimensionality of the crystal plays an unexpected key role.  
  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 Series Issue Edition  
  ISSN 0094-243x ISBN Additional Links UA library record; WoS full record;  
  Impact Factor Times cited Open Access  
  Notes Approved Most recent IF: NA  
  Call Number UA @ lucian @ c:irua:94831 Serial 2513  
Permanent link to this record
 
 
Author Nikolaev, A.V.; Michel, K.H. doi  openurl
  Title Many electron- and hole terms of molecular ions C60n\pm Type A1 Journal article
  Year (down) 2003 Publication Coupling In Chemistry And Physics Abbreviated Journal Adv Quantum Chem  
  Volume 44 Issue Pages 305-312  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication New York, N.Y. Editor  
  Language Wos 000188940800019 Publication Date 2004-05-19  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0065-3276; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 1.196 Times cited 1 Open Access  
  Notes Approved Most recent IF: 1.196; 2003 IF: 0.375  
  Call Number UA @ lucian @ c:irua:104131 Serial 1942  
Permanent link to this record
 
 
Author Nikolaev, A.V.; Michel, K.H. url  doi
openurl 
  Title Symmetry lowering at the structural phase transitions in NpO2 and UO2 Type A1 Journal article
  Year (down) 2003 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B  
  Volume 68 Issue 5 Pages 054112-054112,7  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract The structural phase transitions with electric-quadrupole long-range order in NpO2 (Fm (3) over barm-->Pn (3) over barm) and UO2 (Fm (3) over barm-->Pa (3) over bar) are analyzed from a group theoretical point of view. In both cases, the symmetry lowering involves three quadrupolar components belonging to the irreducible representation T-2g (Gamma(5)) of O-h and condensing in a triple-q structure at the X point of the Brillouin zone. The Pa (3) over bar structure is close to Pn (3) over barm, but allows for oxygen displacements. The Pa (3) over bar ordering leads to an effective electrostatic attraction between electronic quadrupoles while the Pn (3) over barm ordering results in a repulsion between them. It is concluded that the Pn (3) over barm structure can be stabilized only through some additional process such as strengthening of the chemical bonding between Np and O. We also derive the relevant structure-factor amplitudes for Pn (3) over barm and Pa (3) over bar, and the effect of domains on resonant x-ray scattering experiments.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000185240100038 Publication Date 2003-08-29  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0163-1829;1095-3795; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.836 Times cited 15 Open Access  
  Notes Approved Most recent IF: 3.836; 2003 IF: NA  
  Call Number UA @ lucian @ c:irua:94847 Serial 3405  
Permanent link to this record
 
 
Author Verberck, B.; Nikolaev, A.V.; Michel, K.H. url  doi
openurl 
  Title Theoretical model for the structural phase transition at the metal-insulator transition in polymerized KC60 Type A1 Journal article
  Year (down) 2002 Publication Physical Review B Abbreviated Journal Phys Rev B  
  Volume 66 Issue 16 Pages 165425-165425,14  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract The recently discovered structural transition in polymerized KC60 at about 50 K results in a doubling of the unit cell volume and accompanies the 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 small orientational charge density waves along the polymer chains and concomitant displacements of the surrounding K+ ions. The effect is specific for the space group Pmnn of KC60 and is absent in RbC60 and CsC60 (space group I2/m). The mechanism is relevant for the metal-insulator transition.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000179286400135 Publication Date 2002-10-30  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0163-1829;1095-3795; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.836 Times cited 10 Open Access  
  Notes Approved Most recent IF: 3.836; 2002 IF: NA  
  Call Number UA @ lucian @ c:irua:94907 Serial 3608  
Permanent link to this record
 
 
Author Verberck, B.; Michel, K.H.; Nikolaev, A.V. pdf  doi
openurl 
  Title Crystal structures of polymerized fullerides AC60, A=K, Rb, Cs, and alkali-mediated interactions Type A1 Journal article
  Year (down) 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 UA @ lucian @ c:irua:103350 Serial 578  
Permanent link to this record
 
 
Author Nikolaev, A.V.; Michel, K.H. openurl 
  Title Molecular terms and optical transitions of C60n+/- molecular ions Type P1 Proceeding
  Year (down) 2002 Publication AIP conference proceedings T2 – 16th International Winterschool on Electronic Properties of Novel, Materials, MAR 02-09, 2002, KIRCHBERG, AUSTRIA Abbreviated Journal  
  Volume Issue Pages 417-420  
  Keywords P1 Proceeding; Condensed Matter Theory (CMT)  
  Abstract We have studied the molecular energy terms of the hole configurations (h(u)(+))(m), m=2,3,4,5 of C-60(m+) cations and the electronic configurations (t(1u))(n) n=2,3,4, as well as (t(1u))(n-1)t(1g) of the C-60(n-) anions. The lowest terms (within an energy span of 0.03 eV) for C-60(2+) are three triplets T-3(1g), (3)G(g), T-3(2g) and for C-60(3+) are three quartets T-4(1u), (4)G(u), T-4(2u), which favor Jahn-Teller distortions. For the ground state of C-60(2-) we find a triplet T-3(1g) in agreement with Hund's rules. Our method takes into account intramolecular direct and exchange multipolar Coulomb interactions.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication New York Editor  
  Language Wos Publication Date 0000-00-00  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume 633 Series Issue Edition  
  ISSN 0-7354-0088-1 ISBN Additional Links UA library record; WoS full record;  
  Impact Factor Times cited Open Access  
  Notes Approved Most recent IF: NA  
  Call Number UA @ lucian @ c:irua:103905 Serial 2187  
Permanent link to this record
 
 
Author Nikolaev, A.V.; Michel, K.H. doi  openurl
  Title Microscopic theory of quadrupolar oredring in TmTe Type A1 Journal article
  Year (down) 2001 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B  
  Volume 63 Issue Pages 1-10  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Lancaster, Pa Editor  
  Language Wos 000167402100025 Publication Date 2002-07-27  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0163-1829;1095-3795; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.836 Times cited 7 Open Access  
  Notes Approved Most recent IF: 3.836; 2001 IF: NA  
  Call Number UA @ lucian @ c:irua:36882 Serial 2033  
Permanent link to this record
 
 
Author Nikolaev, A.V.; Michel, K.H. doi  openurl
  Title Electronic structure and electric quadrupoles of a polymerized chain in solid AC60 Type A1 Journal article
  Year (down) 2001 Publication Solid state communications Abbreviated Journal Solid State Commun  
  Volume 117 Issue Pages 739-743  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication New York, N.Y. Editor  
  Language Wos 000167538300010 Publication Date 2002-07-25  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0038-1098; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 1.554 Times cited 10 Open Access  
  Notes Approved Most recent IF: 1.554; 2001 IF: 1.381  
  Call Number UA @ lucian @ c:irua:36881 Serial 1009  
Permanent link to this record
 
 
Author Michel, K.H.; Nikolaev, A.V.; Verberck, B. openurl 
  Title Theory of crystal structures of polymerized C60-fullerite and fullerides AC60, A=K, Rb, Cs Type H1 Book chapter
  Year (down) 2001 Publication Abbreviated Journal  
  Volume Issue Pages  
  Keywords H1 Book chapter; Condensed Matter Theory (CMT)  
  Abstract  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication s.l. Editor  
  Language Wos Publication Date 0000-00-00  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume 462-465 Series Issue Edition  
  ISSN ISBN Additional Links UA library record; WoS full record;  
  Impact Factor Times cited Open Access  
  Notes Approved Most recent IF: NA  
  Call Number UA @ lucian @ c:irua:36883 Serial 3614  
Permanent link to this record
 
 
Author Nikolaev, A.V.; Michel, K.H. doi  openurl
  Title Electric quadrupole interactions and the γ-α phase transition in Ce: the role of conduction electrons Type A1 Journal article
  Year (down) 2000 Publication European physical journal : B : condensed matter and complex systems Abbreviated Journal Eur Phys J B  
  Volume 17 Issue Pages 15-32  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Berlin Editor  
  Language Wos 000089339900004 Publication Date 2003-05-15  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1434-6028; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 1.461 Times cited 8 Open Access  
  Notes Approved Most recent IF: 1.461; 2000 IF: 2.077  
  Call Number UA @ lucian @ c:irua:34338 Serial 888  
Permanent link to this record
 
 
Author Michel, K.H.; Nikolaev, A.V. url  doi
openurl 
  Title Theory of distinct crystal structures of polymerized fullerides AC60, A=K, Rb, Cs: the specific role of alkalis Type A1 Journal article
  Year (down) 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 Bussmann-Holder, A.; Dalal, N.; Michel, K.H. pdf  doi
openurl 
  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 (down) 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 UA @ lucian @ c:irua:103469 Serial 2660  
Permanent link to this record
 
 
Author Lamoen, D.; Michel, K.H. doi  openurl
  Title Coupling of orientational and translational modes in solid C60 and C70 Type A1 Journal article
  Year (down) 1999 Publication Phase transitions Abbreviated Journal Phase Transit  
  Volume 67 Issue Pages 789  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication New York Editor  
  Language Wos 000079806300017 Publication Date 2007-07-08  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0141-1594;1029-0338; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 1.06 Times cited 2 Open Access  
  Notes Approved Most recent IF: 1.06; 1999 IF: 0.622  
  Call Number UA @ lucian @ c:irua:27830 Serial 537  
Permanent link to this record
 
 
Author Nikolaev, A.V.; Michel, K.H. doi  openurl
  Title Quantum charge density fluctuations and the γ-α phase transition in Ce Type A1 Journal article
  Year (down) 1999 Publication European physical journal : B : condensed matter and complex systems Abbreviated Journal Eur Phys J B  
  Volume 9 Issue Pages 619-634  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Berlin Editor  
  Language Wos 000081615500009 Publication Date 2002-08-25  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1434-6028; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 1.461 Times cited 19 Open Access  
  Notes Approved Most recent IF: 1.461; 1999 IF: 1.705  
  Call Number UA @ lucian @ c:irua:28504 Serial 2774  
Permanent link to this record
 
 
Author Nikolaev, A.V.; Michel, K.H.; Copley, J.R.D. openurl 
  Title Orientational disorder and order in C60-fullerite and in MC60-alkali metal fullerides Type H3 Book chapter
  Year (down) 1999 Publication Abbreviated Journal  
  Volume Issue Pages 183-214  
  Keywords H3 Book chapter; Condensed Matter Theory (CMT)  
  Abstract  
  Address  
  Corporate Author Thesis  
  Publisher Plenum Press Place of Publication New York Editor  
  Language Wos Publication Date 0000-00-00  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN ISBN Additional Links UA library record  
  Impact Factor Times cited Open Access  
  Notes Approved Most recent IF: NA  
  Call Number UA @ lucian @ c:irua:28505 Serial 2515  
Permanent link to this record
 
 
Author Bussmann-Holder, A.; Michel, K.H. doi  openurl
  Title The isotope effect in hydrogen-bonded systems Type A1 Journal article
  Year (down) 1998 Publication International journal of modern physics: B: condensed matter physics, statistical physics, applied physics T2 – 1st International Conference on New Theories, Discoveries, and, Applications of Superconductors and Related Materials (New3SC-1), FEB 19-24, 19 Abbreviated Journal Int J Mod Phys B  
  Volume 12 Issue 29-31 Pages 3406-3408  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract The giant isotope effect on the ferro- and antiferroelectric transition temperature upon deuteration of hydrogen-bonded systems is well known experimentally since various decades. Yet, theoretically only recently a microscopic understanding of this effect has been achieved which, specifically, took into account the geometry of the O ... H ... O bond. The implications of this modeling are multiple as numerous hydrogen-bonded organic systems show the same effects as ferro- and antiferroelectrics, i.e., cooperative proton tunneling at a well-defined temperature.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Singapore Editor  
  Language Wos 000079114500104 Publication Date 2003-10-01  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0217-9792;1793-6578; ISBN Additional Links UA library record; WoS full record  
  Impact Factor 0.736 Times cited Open Access  
  Notes Approved Most recent IF: 0.736; 1998 IF: 0.987  
  Call Number UA @ lucian @ c:irua:102920 Serial 3589  
Permanent link to this record
 
 
Author Bussmann-Holder, A.; Michel, K.H. url  doi
openurl 
  Title Bond geometry and phase transition mechanism of H-bonded ferroelectricity Type A1 Journal article
  Year (down) 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 Nikolaev, A.V.; Prassides, K.; Michel, K.H. doi  openurl
  Title Charge transfer and polymer phases in AC60 (A=K, Rb, Cs) fullerides Type A1 Journal article
  Year (down) 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 Bussmann-Holder, A.; Michel, K.H. openurl 
  Title Proton tunneling and nonlinear polarizability effects in hydrogen-bonded ferroelectrics Type P1 Proceeding
  Year (down) 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 UA @ lucian @ c:irua:104344 Serial 2733  
Permanent link to this record
 
 
Author Copley, J.R.D.; Michel, K.H. pdf  doi
openurl 
  Title Multiple orientational order parameters in solid C60 Type A1 Journal article
  Year (down) 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 UA @ lucian @ c:irua:104360 Serial 2228  
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Author Nikolaev, A.V.; Prassides, K.; Michel, K.H. openurl 
  Title Phase transitions in AC60 (A=Rb, Cs) fullerides Type A3 Journal article
  Year (down) 1997 Publication Recent advances in the chemistry and physics of fullerenes and related materials Abbreviated Journal  
  Volume 5 Issue Pages 450-460  
  Keywords A3 Journal article; Condensed Matter Theory (CMT)  
  Abstract  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos Publication Date 0000-00-00  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN ISBN Additional Links UA library record  
  Impact Factor Times cited Open Access  
  Notes Approved Most recent IF: NA  
  Call Number UA @ lucian @ c:irua:21182 Serial 2596  
Permanent link to this record
 
 
Author Michel, K.H.; Copley, J.R.D. openurl 
  Title Orientational mode coupling, diffuse scattering, and the order-disorder phase transition in solid C60 Type A3 Journal article
  Year (down) 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 Nikolaev, A.V.; Michel, K.H. url  doi
openurl 
  Title Microscopic theory of the rhombohedral phase and transition to the monoclinic phase of solid C70 Type A1 Journal article
  Year (down) 1996 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B  
  Volume 54 Issue 18 Pages 12733-12743  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract Starting from a model of microscopic interactions between C-70 molecules, we have developed a theory which describes the orientational dynamics and its coupling to lattice displacements in the rhombohedral phase of C-70 fullerite. The Landau free energy is calculated. We obtain a first-order phase transition to a monoclinic structure with the space group P2(1)/m. The transition is driven by the condensation of orientational quadrupoles at the F point of the Brillouin zone of the rhombohedral lattice. We find no evidence that the monoclinic structure is connected with the freezing in of orientations around the fivefold molecular axis. We calculate the lattice strains that are associated with the transition to the monoclinic structure. The theory is compared with a range of experimental data on the phase transition.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Lancaster, Pa Editor  
  Language Wos A1996VT68200028 Publication Date 2002-07-27  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0163-1829;1095-3795; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.736 Times cited 5 Open Access  
  Notes Approved no  
  Call Number UA @ lucian @ c:irua:16357 Serial 2034  
Permanent link to this record
 
 
Author Michel, K.H.; Copley, J.R.D. openurl 
  Title Orientation fluctuations, diffuse scattering and orientational order in solid C60 Type H3 Book chapter
  Year (down) 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 UA @ lucian @ c:irua:16358 Serial 2512  
Permanent link to this record
 
 
Author Michel, K.H.; Lamoen, D.; David, W.I.F. doi  openurl
  Title Orientational order and disorder in solid C60 : theory and diffraction experiments Type A1 Journal article
  Year (down) 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 UA @ lucian @ c:irua:12189 Serial 2518  
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Author Callebaut, A.K.; Michel, K.H. url  doi
openurl 
  Title Microscopic theory of orientational disorder and lattice instability in solid C70 Type A1 Journal article
  Year (down) 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 UA @ lucian @ c:irua:104421 Serial 2031  
Permanent link to this record
 
 
Author Lynden-Bell, R.M.; Michel, K.H. url  doi
openurl 
  Title Translation-rotation coupling, phase transitions and elastic phenomena in orientationally disordered crystals Type A1 Journal article
  Year (down) 1994 Publication Reviews of modern physics Abbreviated Journal Rev Mod Phys  
  Volume 66 Issue Pages 721-762  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication New York Editor  
  Language Wos A1994PG73600003 Publication Date 2002-09-05  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0034-6861;1539-0756; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 29.604 Times cited 128 Open Access  
  Notes Approved no  
  Call Number UA @ lucian @ c:irua:9359 Serial 3702  
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