“ALN nanoparticles XANES analysis: local atomic and electronic structure”. Soldatov A, Yalovega G, Smolentsev G, Kravtsova A, Lamoen D, Balasubramanian C, Marcelli A, Cinque G, Bellucci S, Nuclear Instruments &, Methods In Physics Research Section A-Accelerators Spectrometers Detectors And Associated Equipment 575, 85 (2007). http://doi.org/10.1016/j.nima.2007.01.031
Keywords: A1 Journal article; Electron Microscopy for Materials Science (EMAT);
Impact Factor: 1.362
Times cited: 3
DOI: 10.1016/j.nima.2007.01.031
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“Temperature effect on the 002 structure factor of ternary Ga1-xInxAs crystals”. Titantah JT, Lamoen D, Schowalter M, Rosenauer A, Physical review : B : condensed matter and materials physics 76, 073303 (2007). http://doi.org/10.1103/PhysRevB.76.073303
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 3.836
Times cited: 3
DOI: 10.1103/PhysRevB.76.073303
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“Bond length variation in Ga1-xInxAs crystals from the Tersoff potential”. Titantah JT, Lamoen D, Schowalter M, Rosenauer A, Journal of applied physics 101, 123508 (2007). http://doi.org/10.1063/1.2748338
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 2.068
Times cited: 19
DOI: 10.1063/1.2748338
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“The effect of temperature on the structural, electronic and optical properties of sp3-rich amorphous carbon”. Titantah JT, Lamoen D, Journal of physics : condensed matter 20, 035216 (2008). http://doi.org/10.1088/0953-8984/20/03/035216
Abstract: The effect of temperature on the structural, electronic and optical properties of dense tetrahedral amorphous carbon made of similar to 80% sp(3)-bonded atoms is investigated using a combination of the classical Monte Carlo technique and density functional theory. A structural transformation accompanied by a slight decrease of the sp(3) fraction is evidenced above a temperature of about 600 degrees C. A structural analysis in combination with energy-loss near-edge structure calculations shows that beyond this temperature, the sp(2)-bonded C sites arrange themselves so as to enhance the conjugation of the p electrons. The Tauc optical band gap deduced from the calculated dielectric function shows major changes beyond this temperature in accordance with experimental results. Energy-loss near-edge structure and band gap calculations additionally reveal a massive destabilization of the of sp(3) bonding phase in favour of sp(2) bonding at a temperature of about 1300 degrees C which agrees very well with the reported value of 1100 degrees C.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 2.649
Times cited: 11
DOI: 10.1088/0953-8984/20/03/035216
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“Electron energy-loss spectroscopy and first-principles calculation studies on a Ni-Ti shape memory alloy”. Yang Z, Tirry W, Lamoen D, Kulkova S, Schryvers D, Acta materialia 56, 395 (2008). http://doi.org/10.1016/j.actamat.2007.10.001
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 5.301
Times cited: 20
DOI: 10.1016/j.actamat.2007.10.001
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“Conformational analysis of TMC114, a novel HIV-1 protease inhibitor”. Nivesanond K, Peeters A, Lamoen D, van Alsenoy C, Journal of Chemical Information and Modeling 48, 99 (2008). http://doi.org/10.1021/ci7001318
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 3.76
Times cited: 13
DOI: 10.1021/ci7001318
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“Measurement of the mean inner potential of ZnO nanorods by transmission electron holography”. Müller E, Kruse P, Gerthsen D, Schowalter M, Rosenauer A, Lamoen D, Kling R, Microscopy of Semiconducting Materials 107SPRINGER PROCEEDINGS IN PHYSICS, 303 (2005)
Keywords: A1 Journal article; Electron Microscopy for Materials Science (EMAT)
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“Ab initio computation of the mean inner Coulomb potential of technological important semiconductors”. Schowalter M, Rosenauer A, Lamoen D, Kruse P, Gerthsen D, 1007, 233 (2005)
Keywords: A1 Journal article; Electron Microscopy for Materials Science (EMAT);
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“First-principles calculations of 002 structure factors for electron scattering in strained InxGa1-xAs”. Rosenauer A, Schowalter M, Glas F, Lamoen D, 107, 151 (2005)
Keywords: A1 Journal article; Electron Microscopy for Materials Science (EMAT);
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“Orientational disorder in some molecular solids in relation to the boson peak in glasses”. Lamoen D, March NH, Physics letters : A 373, 799 (2009). http://doi.org/10.1016/j.physleta.2009.01.003
Abstract: Orientational disorder in some molecular solids is discussed in relation to the emphasis placed on transverse vibrational modes in glasses as the origin of the observed boson peak in two very recent contributions in Nature Materials. In particular, facts are here presented for (i) CH4, (ii) C60 and (iii) ethanol in their solid phases for (a) specific heat and (b) neutron scattering. The results for ethanol in particular do not fit in with the interpretation of the boson peak in terms of transverse acoustic phonons in disordered systems. Glasses will therefore have to be separated into at least two classes where the physical interpretation of the boson peak is concerned.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 1.772
Times cited: 3
DOI: 10.1016/j.physleta.2009.01.003
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“Computation and parametrization of the temperature dependence of Debye-Waller factors for group IV, III-V and II-VI semiconductors”. Schowalter M, Rosenauer A, Titantah JT, Lamoen D, Acta crystallographica: section A: foundations of crystallography 65, 5 (2009). http://doi.org/10.1107/S0108767308031437
Abstract: We calculated the temperature dependence of the Debye-Waller factors for a variety of group IV, III-V and II-VI semiconductors from 0.1 to 1000 K. The approach used to fit the temperature dependence is described and resulting fit parameters are tabulated for each material. The Debye-Waller factors are deduced from generalized phonon densities of states which were derived from first principles using the WIEN2k and the ABINIT codes.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 5.725
Times cited: 51
DOI: 10.1107/S0108767308031437
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“An emission-potential multislice approximation to simulate thermal diffuse scattering in high-resolution transmission electron microscopy”. Rosenauer A, Schowalter M, Titantah JT, Lamoen D, Ultramicroscopy 108, 1504 (2008). http://doi.org/10.1016/j.ultramic.2008.04.002
Abstract: Thermal diffuse scattered electrons significantly contribute to high-resolution transmission electron microscopy images. Their intensity adds to the background and is peaked at positions of atomic columns. In this paper we suggest an approximation to simulate intensity of thermal diffuse scattered electrons in plane-wave illumination transmission electron microscopy using an emission-potential multislice algorithm which is computationally less intensive than the frozen lattice approximation or the mutual intensity approach. Intensity patterns are computed for Au and InSb for different crystal orientations. These results are compared with intensities from the frozen lattice approximation based on uncorrelated vibration of atoms as well as with the frozen phonon approximation for Au. The frozen phonon method uses a detailed phonon model based on force constants we computed by a density functional theory approach. The comparison shows that our suggested emission-potential method is in close agreement with both the frozen lattice and the frozen phonon approximations.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 2.843
Times cited: 25
DOI: 10.1016/j.ultramic.2008.04.002
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“Size effects and strain state of Ga1-xInxAs/GaAs multiple quantum wells: Monte Carlo study”. Titantah JT, Lamoen D, Schowalter M, Rosenauer A, Physical review : B : condensed matter and materials physics 78, 165326 (2008). http://doi.org/10.1103/PhysRevB.78.165326
Abstract: The effect of the size of the GaAs barrier and the Ga1−xInxAs well on the structural properties of a Ga1−xInxAs/GaAs multiple quantum well structure is investigated using the Metropolis Monte Carlo approach based on a well-parametrized Tersoff potential. It is found that within the well the Ga-As and In-As bond lengths undergo contractions whose magnitude increases with increasing In content in sharp contrast with bond-length variations in the bulk Ga1−xInxAs systems. For fixed barrier size and In content, the contraction of the bonds is also found to increase with increasing size of the well. Using the local atomic structure of the heterostructures, a more local analysis of the strain state of the systems is given and comparison with the prediction of macroscopic continuum elasticity theory shows deviations from the latter.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 3.836
Times cited: 5
DOI: 10.1103/PhysRevB.78.165326
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“Effect of temperature on the 002 electron structure factor and its consequence for the quantification of ternary and quaternary III-V crystals”. Titantah JT, Lamoen D, Schowalter M, Rosenauer A, Springer proceedings in physics 120, 189 (2008)
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
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“Calculation of Debye-Waller temperature factors for GaAs”. Schowalter M, Rosenauer A, Titantah JT, Lamoen D, Springer proceedings in physics 120, 195 (2008)
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
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“Temperature-dependent Debye-Waller factors for semiconductors with the wurtzite-type structure”. Schowalter M, Rosenauer A, Titantah JT, Lamoen D, Acta crystallographica: section A: foundations of crystallography 65, 227 (2009). http://doi.org/10.1107/S0108767309004966
Abstract: We computed Debye-Waller factors in the temperature range from 0.1 to 1000 K for AlN, GaN, InN, ZnO and CdO with the wurtzite-type structure. The Debye-Waller factors were derived from phonon densities of states obtained from Hellmann-Feynman forces computed within the density-functional-theory formalism. The temperature dependences of the Debye-Waller factors were fitted and fit parameters are given.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 5.725
Times cited: 23
DOI: 10.1107/S0108767309004966
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“Refinement of the 200 structure factor for GaAs using parallel and convergent beam electron nanodiffraction data”. Müller K, Schowalter M, Jansen J, Tsuda K, Titantah J, Lamoen D, Rosenauer A, Ultramicroscopy 109, 802 (2009). http://doi.org/10.1016/j.ultramic.2009.03.029
Abstract: We present a new method to measure structure factors from electron spot diffraction patterns recorded under almost parallel illumination in transmission electron microscopes. Bloch wave refinement routines have been developed to refine the crystal thickness, its orientation and structure factors by comparison of experimentally recorded and calculated intensities. Our method requires a modicum of computational effort, making it suitable for contemporary personal computers. Frozen lattice and Bloch wave simulations of GaAs diffraction patterns are used to derive optimised experimental conditions. Systematic errors are estimated from the application of the method to simulated diffraction patterns and rules for the recognition of physically reasonable initial refinement conditions are derived. The method is applied to the measurement of the 200 structure factor for GaAs. We found that the influence of inelastically scattered electrons is negligible. Additionally, we measured the 200 structure factor from zero loss filtered two-dimensional convergent beam electron diffraction patterns. The precision of both methods is found to be comparable and the results agree well with each other. A deviation of more than 20% from isolated atom scattering data is observed, whereas close agreement is found with structure factors obtained from density functional theory [A. Rosenauer, M. Schowalter, F. Glas, D. Lamoen, Phys. Rev. B 72 (2005), 085326-1], which account for the redistribution of electrons due to chemical bonding via modified atomic scattering amplitudes.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 2.843
Times cited: 8
DOI: 10.1016/j.ultramic.2009.03.029
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“Density-functional theory calculations of the electron energy-loss near-edge structure of Li-intercalated graphite”. Titantah JT, Lamoen D, Schowalter M, Rosenauer A, Carbon 47, 2501 (2009). http://doi.org/10.1016/j.carbon.2009.05.002
Abstract: We have studied the structural and electronic properties of lithium-intercalated graphite (LIG) for various Li content. Atomic relaxation shows that Li above the center of the carbon hexagon in a AAAA stacked graphite is the only stable Li configuration in stage 1 intercalated graphite. Lithium and Carbon 1s energy-loss near-edge structure (ELNES) calculations are performed on the Li-intercalated graphite using the core-excited density-functional theory formulation. Several features of the Li 1s ELNES are correlated with reported experimental features. The ELNES spectra of Li is found to be electron beam orientation sensitive and this property is used to assign the origin of the various Li 1s ELNES features. Information about core-hole screening by the valence electrons and charge transfer in the LIG systems is obtained from the C 1s ELNES and valence charge density difference calculations, respectively.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 6.337
Times cited: 12
DOI: 10.1016/j.carbon.2009.05.002
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“Modified atomic scattering amplitudes and size effects on the 002 and 220 electron structure factors of multiple Ga1-xInxAs/GaAs quantum wells”. Titantah JT, Lamoen D, Schowalter M, Rosenauer A, Journal of applied physics 105, 084310 (2009). http://doi.org/10.1063/1.3115407
Abstract: The modified atomic scattering amplitudes (MASAs) of mixed Ga<sub>1-x</sub>In<sub>x</sub>As, GaAs<sub>1-x</sub>N<sub>x</sub>, and InAs<sub>1-x</sub>N<sub>x</sub> are calculated using the density functional theory approach and the results are compared with those of the binary counterparts. The MASAs of N, Ga, As, and In for various scattering vectors in various chemical environments and in the zinc-blende structure are compared with the frequently used Doyle and Turner values. Deviation from the Doyle and Turner results is found for small scattering vectors (s<0.3 Å<sup>-1</sup>) and for these scattering vectors the MASAs are found to be sensitive to the orientation of the scattering vector and on the chemical environment. The chemical environment sensitive MASAs are used within zero pressure classical Metropolis Monte Carlo, finite temperature calculations to investigate the effect of well size on the electron 002 and 220 structure factors (SFs). The implications of the use of the 002 (200) spot for the quantification of nanostructured Ga<sub>1-x</sub>In<sub>x</sub>As systems are examined while the 220 SF across the well is evaluated and is found to be very sensitive to the in-plane static displacements.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 2.068
DOI: 10.1063/1.3115407
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“Ab initio calculation of the energy-loss near-edge structure of some carbon allotropes: comparison with n-diamond”. Dadsetani M, Titantah JT, Lamoen D, Diamond and related materials 19, 73 (2010). http://doi.org/10.1016/j.diamond.2009.11.004
Abstract: The energy-loss near-edge structure (ELNES) spectra of several carbon allotropes (non-hydrogenated and hydrogenated face-centered cubic (FCC) carbon, rhombohedral carbon, glitter, hexagonite and lonsdaleite) are calculated within the supercell-core-excited density functional theory approach. In particular an experimental ELNES spectrum of new diamond (n-diamond) [Konyashin et al., Diamond Relat. Mater. 10, (2001) 99102] is compared with the ELNES spectra of FCC carbon, rhombohedral carbon and the so-called glitter structure. Our calculations show that the ELNES spectrum considered in that publication cannot be that of FCC carbon.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 2.561
Times cited: 11
DOI: 10.1016/j.diamond.2009.11.004
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“Supercooled molecular liquids and the glassy phases of chemically bonded N, P, As, Si and Ge”. Matthai CC, March NH, Lamoen D, Physics and chemistry of liquids 47, 607 (2009). http://doi.org/10.1080/00319100903148553
Abstract: Glassy phases which have insulating character exist for a variety of monatomic species. By contrast, until recently, it has been possible to make bulk metallic glasses (BMG) by vitrification only for multicomponent systems. After a relatively brief summary on supercooling of a few molecular liquids, we review some of the recently reported results on molecular assemblies of the series N, P, As and amorphous Si and Ge. Based on these results, we suggest that the transition metals with their directional bonding might be suitable candidates for the production of BMG by vitrification.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 1.145
Times cited: 1
DOI: 10.1080/00319100903148553
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“The quasiparticle band structure of zincblende and rocksalt ZnO”. Dixit H, Saniz R, Lamoen D, Partoens B, Journal of physics : condensed matter 22, 125505 (2010). http://doi.org/10.1088/0953-8984/22/12/125505
Abstract: We present the quasiparticle band structure of ZnO in its zincblende (ZB) and rocksalt (RS) phases at the Γ point, calculated within the GW approximation. The effect of the pd hybridization on the quasiparticle corrections to the band gap is discussed. We compare three systems, ZB-ZnO which shows strong pd hybridization and has a direct band gap, RS-ZnO which is also hybridized but includes inversion symmetry and therefore has an indirect band gap, and ZB-ZnS which shows a weaker hybridization due to a change of the chemical species from oxygen to sulfur. The quasiparticle corrections are calculated with different numbers of valence electrons in the Zn pseudopotential. We find that the Zn20 + pseudopotential is essential for the adequate treatment of the exchange interaction in the self-energy. The calculated GW band gaps are 2.47 eV and 4.27 eV respectively, for the ZB and RS phases. The ZB-ZnO band gap is underestimated compared to the experimental value of 3.27 by ~ 0.8 eV. The RS-ZnO band gap compares well with the experimental value of 4.5 eV. The underestimation for ZB-ZnO is correlated with the strong pd hybridization. The GW band gap for ZnS is 3.57 eV, compared to the experimental value of 3.8 eV.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
Impact Factor: 2.649
Times cited: 53
DOI: 10.1088/0953-8984/22/12/125505
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“Electronic reconstruction at n-type SrTiO3/LaAlO3 interfaces”. Verbeeck J, Bals S, Lamoen D, Luysberg M, Huijben M, Rijnders G, Brinkman A, Hilgenkamp H, Blank DHA, Van Tendeloo G, Physical review : B : condensed matter and materials physics 81, 085113 (2010). http://doi.org/10.1103/PhysRevB.81.085113
Abstract: Electron-energy-loss spectroscopy (EELS) is used to investigate single layers of LaAlO3 grown on SrTiO3 having an n-type interface as well as multilayers of LaAlO3 and SrTiO3 in which both n- and p-type interfaces occur. Only minor changes in Ti valence at the n-type interface are observed. This finding seems to contradict earlier experiments for other SrTiO3/LaAlO3 systems where large deviations in Ti valency were assumed to be responsible for the conductivity of these interfaces. Ab initio calculations have been carried out in order to interpret our EELS results. Using the concept of Bader charges, it is demonstrated that the so-called polar discontinuity is mainly resolved by lattice distortions and to a far lesser extent by changes in valency for both single layer and multilayer geometries.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 3.836
Times cited: 25
DOI: 10.1103/PhysRevB.81.085113
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“Quasiparticle energies and uniaxial pressure effects on the properties of SnO2”. Saniz R, Dixit H, Lamoen D, Partoens B, Applied physics letters 97, 261901 (2010). http://doi.org/10.1063/1.3532109
Abstract: We calculate the quasiparticle energy spectrum of SnO2 within the GW approximation, properly taking into account the contribution of core levels to the energy corrections. The calculated fundamental gap is of 3.85 eV. We propose that the difference with respect to the experimental optical gap (3.6 eV) is due to excitonic effects in the latter. We further consider the effect applied on uniaxial pressure along the c-axis. Compared to GW, the effect of pressure on the quasiparticle energies and band gap is underestimated by the local-density approximation. The quasiparticle effective masses, however, appear to be well described by the latter.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
Impact Factor: 3.411
Times cited: 23
DOI: 10.1063/1.3532109
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“Ab initio based atomic scattering amplitudes and {002} electron structure factors of InxGa1-xAs/GaAs quantum wells”. Titantah JT, Lamoen D, Schowalter M, Rosenauer A, Journal of physics : conference series 209, 012040 (2010). http://doi.org/10.1088/1742-6596/209/1/012040
Abstract: The atomic scattering amplitudes of the various atoms of the systems Ga1−xInxAs, GaAs1−xNx and InAs1−xNx are calculated using the density functional theory (DFT) approach. The scattering amplitudes of N, Ga, As and In in the model systems are compared with the frequently used Doyle and Turner values. Deviation from the latter values is found for small scattering vectors (s<0.3Å−1) and for these scattering vectors dependence on the orientation of the scattering vector and the chemical environment is reported. We suggest a parametrization of these modified scattering amplitudes (MASAs) for small scattering vectors (s<1.0Å−1). The MASAs are exploited within zero pressure classical Metropolis Monte Carlo (MC), finite temperature calculations to investigate the effect of quantum well size on the electron {002} structure factor (SF) of Ga1−xInxAs quantum wells.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
DOI: 10.1088/1742-6596/209/1/012040
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“Refinement of chemically sensitive structure factors using parallel and convergent beam electron nanodiffraction”. Müller K, Schowalter M, Rosenauer A, Jansen J, Tsuda K, Titantah JT, Lamoen D, Journal of physics : conference series 209, 012025 (2010). http://doi.org/10.1088/1742-6596/209/1/012025
Abstract: We introduce a new method to measure structure factors from parallel beam electron diffraction (PBED) patterns. Bloch wave refinement routines were developed which can minimise the difference between simulated and experimental Bragg intensities via variation of structure factors, Debye parameters, specimen thickness and -orientation. Due to plane wave illumination, the PBED refinement is highly efficient not only in computational respect, but also concerning the experimental effort since energy filtering is shown to have no significant effect on the refinement results. The PBED method was applied to simulated GaAs diffraction patterns to derive systematic errors and rules for the identification of plausible refinement results. The evaluation of experimental GaAs PBED patterns yields a 200 X-ray structure factor of -6.33±0.14. Additionally, we obtained -6.35±0.13 from two-dimensional convergent beam electron diffraction refinements. Both results confirm density functional theory calculations published by Rosenauer et al. and indicate the inaccuracy of isolated atom scattering data, which is crucial e.g. for the composition evaluation by lattice fringe analysis.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
DOI: 10.1088/1742-6596/209/1/012025
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“Electronic structure and band gap of zinc spinel oxides beyond LDA : ZnAl2O4, ZnGa2O4 and ZnIn2O4”. Dixit H, Tandon N, Cottenier S, Saniz R, Lamoen D, Partoens B, van Speybroeck V, Waroquier M, New journal of physics 13, 063002 (2011). http://doi.org/10.1088/1367-2630/13/6/063002
Abstract: We examine the electronic structure of the family of ternary zinc spinel oxides ZnX2O4 (X=Al, Ga and In). The band gap of ZnAl2O4 calculated using density functional theory (DFT) is 4.25 eV and is overestimated compared with the experimental value of 3.83.9 eV. The DFT band gap of ZnGa2O4 is 2.82 eV and is underestimated compared with the experimental value of 4.45.0 eV. Since DFT typically underestimates the band gap in the oxide system, the experimental measurements for ZnAl2O4 probably require a correction. We use two first-principles techniques capable of describing accurately the excited states of semiconductors, namely the GW approximation and the modified BeckeJohnson (MBJ) potential approximation, to calculate the band gap of ZnX2O4. The GW and MBJ band gaps are in good agreement with each other. In the case of ZnAl2O4, the predicted band gap values are >6 eV, i.e. ~2 eV larger than the only reported experimental value. We expect future experimental work to confirm our results. Our calculations of the electron effective masses and the second band gap indicate that these compounds are very good candidates to act as transparent conducting host materials.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
Impact Factor: 3.786
Times cited: 98
DOI: 10.1088/1367-2630/13/6/063002
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“Accurate pseudopotential description of the GW bandstructure of ZnO”. Dixit H, Saniz R, Lamoen D, Partoens B, Computer physics communications 182, 2029 (2011). http://doi.org/10.1016/j.cpc.2011.02.001
Abstract: We present the GW band structure of ZnO in its wurtzite (WZ), zincblende (ZB) and rocksalt (RS) phases at the Γ point, calculated within the GW approximation. We have used a Zn20+ pseudopotential which is essential for the adequate treatment of the exchange interaction in the self-energy. The accuracy of the pseudopotential used is also discussed. The effect of the pd hybridization on the GW corrections to the band gap is correlated by comparing the ZB and RS phase.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
Impact Factor: 3.936
Times cited: 18
DOI: 10.1016/j.cpc.2011.02.001
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“Molecular structure, crystal field and orientational order in solid C60”. Lamoen D, Michel KH s.l., page 183 (1994).
Keywords: H1 Book chapter; Condensed Matter Theory (CMT)
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“Crystal field, orientational order, and lattice contraction in solid C60”. Lamoen D, Michel KH, The journal of chemical physics 101, 1435 (1994). http://doi.org/10.1063/1.467768
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.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 2.952
Times cited: 39
DOI: 10.1063/1.467768
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