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Author | Ferreira, W.P.; Partoens, B.; Peeters, F.M.; Farias, G.A. | ||||
Title | Structural phase transitions and unusual melting behavior in a classical two-dimensional Coulomb bound cluster | Type | A1 Journal article | ||
Year | 2005 | Publication | Physical review : E : statistical physics, plasmas, fluids, and related interdisciplinary topics | Abbreviated Journal | Phys Rev E |
Volume | 71 | Issue | Pages | 021501,1-4 | |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Lancaster, Pa | Editor | ||
Language | Wos | 000228245700023 | Publication Date | 2005-02-09 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1539-3755;1550-2376; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 2.366 | Times cited | 8 | Open Access | |
Notes | Approved | Most recent IF: 2.366; 2005 IF: 2.418 | |||
Call Number | UA @ lucian @ c:irua:62445 | Serial | 3251 | ||
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Author | Vansweevelt, R.; Mortet, V.; D' Haen, J.; Ruttens, bart; van Haesendonck, C.; Partoens, B.; Peeters, F.M.; Wagner, P. | ||||
Title | Study on the giant positive magnetoresistance and Hall effect in ultrathin graphite flakes | Type | A1 Journal article | ||
Year | 2011 | Publication | Physica status solidi : A : applications and materials science | Abbreviated Journal | Phys Status Solidi A |
Volume | 208 | Issue | 6 | Pages | 1252-1258 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | In this paper, we report on the electronic transport properties of mesoscopic, ultrathin graphite flakes with a thickness corresponding to a stack of 150 graphene layers. The graphite flakes show an unexpectedly strong positive magnetoresistance (PMR) already at room temperature, which scales in good approximation with the square of the magnetic field. Furthermore, we show that the resistivity is unaffected by magnetic fields oriented in plane with the graphene layers. Hall effect measurements indicate that the charge carriers are p-type and their concentration increases with increasing temperature while the mobility is decreasing. The Hall voltage is non-linear in higher magnetic fields. Possible origins of the observed effects are discussed. Ball and stick model of the two topmost carbon layers of the hexagonal graphite structure. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000292945800008 | Publication Date | 2011-02-24 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1862-6300; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 1.775 | Times cited | 8 | Open Access | |
Notes | ; The authors gratefully acknowledge the support by FWO – Research Foundation Flanders (project G.0159.07 “Structural and electronic properties of biologically modified, graphene-based layers”), by the Federal Belgian Interuniversity Attraction Poles Programme BELSPO (project TAP VI P6/42 “Quantum effects in clusters and nanowires”) and by the Methusalem network “NANO – Antwerp-Hasselt,” funded by the Flemish Community. Technical assistance by Stoffel D. Janssens (magnet calibration and software development), Dr. Hong Yin (AFM-based thickness studies), Dr. Ronald Thoelen (data analysis), and Prof. Hans-Gerd Boyen (XPS spectroscopy) is greatly appreciated. ; | Approved | Most recent IF: 1.775; 2011 IF: 1.463 | ||
Call Number | UA @ lucian @ c:irua:91941 | Serial | 3343 | ||
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Author | Payette, C.; Austing, D.G.; Yu, G.; Gupta, J.A.; Nair, S.V.; Partoens, B.; Amaha, S.; Tarucha, S. | ||||
Title | Two-level anti-crossings high up in the single-particle energy spectrum of a quantum dot | Type | A1 Journal article | ||
Year | 2008 | Publication | Physica. E: Low-dimensional systems and nanostructures | Abbreviated Journal | Physica E |
Volume | 40 | Issue | 6 | Pages | 1807-1810 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000255717400010 | Publication Date | 2007-09-22 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1386-9477; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 2.221 | Times cited | 8 | Open Access | |
Notes | Approved | Most recent IF: 2.221; 2008 IF: 1.230 | |||
Call Number | UA @ lucian @ c:irua:69132 | Serial | 3783 | ||
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Author | Partoens, B.; Peeters, F.M. | ||||
Title | Two vertically coupled quantum dots in a magnetic field | Type | A1 Journal article | ||
Year | 2001 | Publication | Physica: B : condensed matter | Abbreviated Journal | Physica B |
Volume | 298 | Issue | Pages | 282-286 | |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
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Publisher | Place of Publication | Amsterdam | Editor | ||
Language | Wos | 000168992800058 | 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; WoS citing articles | |
Impact Factor | 1.386 | Times cited | 8 | Open Access | |
Notes | Approved | Most recent IF: 1.386; 2001 IF: 0.663 | |||
Call Number | UA @ lucian @ c:irua:34350 | Serial | 3787 | ||
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Author | Partoens, B. | ||||
Title | Spinorbit interactions : hide and seek | Type | A1 Journal article | ||
Year | 2014 | Publication | Nature physics | Abbreviated Journal | Nat Phys |
Volume | 10 | Issue | Pages | 333-334 | |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | It is commonly believed that solids with spatial inversion symmetry do not display spinorbit effects. However, first-principles calculations now reveal unexpected spin structure for centrosymmetric crystals | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000335371200003 | Publication Date | 2014-04-11 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1745-2473; 1745-2481 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 22.806 | Times cited | 8 | Open Access | |
Notes | Approved | Most recent IF: 22.806; 2014 IF: 20.147 | |||
Call Number | UA @ lucian @ c:irua:141068 | Serial | 4608 | ||
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Author | Volodin, A.; Van Haesendonck, C.; Leenaerts, O.; Partoens, B.; Peeters, F.M. | ||||
Title | Stress dependence of the suspended graphene work function : vacuum Kelvin probe force microscopy and density functional theory | Type | A1 Journal article | ||
Year | 2017 | Publication | Applied physics letters | Abbreviated Journal | Appl Phys Lett |
Volume | 110 | Issue | 19 | Pages | 193101 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | We report on work function measurements on graphene, which is exfoliated over a predefined array of wells in silicon oxide, by Kelvin probe force microscopy operating in a vacuum. The obtained graphene sealed microchambers can support large pressure differences, providing controllable stretching of the nearly impermeable graphene membranes. These measurements allow detecting variations of the work function induced by the mechanical stresses in the suspended graphene where the work function varies linearly with the strain and changes by 62 +/- 2 meV for 1 percent of strain. Our related ab initio calculations result in a work function variation that is a factor of 1.4 larger than the experimental value. The limited discrepancy between the theory and the experiment can be accounted for by a charge transfer from the unstrained to the strained graphene regions. Published by AIP Publishing. | ||||
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Publisher | American Institute of Physics | Place of Publication | New York, N.Y. | Editor | |
Language | Wos | 000402319200036 | Publication Date | 2017-05-08 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0003-6951; 1077-3118 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 3.411 | Times cited | 8 | Open Access | |
Notes | ; The authors wish to thank A. Klekachev (IMEC Leuven, Belgium) for the fabrication of the samples. This work was supported by the Science Foundation-Flanders (FWO, Belgium). The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center), funded by the Hercules Foundation and the Flemish Government-Department EWI. The Hercules Foundation also funded the scanning probe microscopy equipment. ; | Approved | Most recent IF: 3.411 | ||
Call Number | UA @ lucian @ c:irua:144279 | Serial | 4690 | ||
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Author | Marchetti, A.; Saniz, R.; Krishnan, D.; Rabbachin, L.; Nuyts, G.; De Meyer, S.; Verbeeck, J.; Janssens, K.; Pelosi, C.; Lamoen, D.; Partoens, B.; De Wael, K. | ||||
Title | Unraveling the Role of Lattice Substitutions on the Stabilization of the Intrinsically Unstable Pb2Sb2O7Pyrochlore: Explaining the Lightfastness of Lead Pyroantimonate Artists’ Pigments | Type | A1 Journal article | ||
Year | 2020 | Publication | Chemistry Of Materials | Abbreviated Journal | Chem Mater |
Volume | 32 | Issue | 7 | Pages | 2863-2873 |
Keywords | A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) | ||||
Abstract | The pyroantimonate pigments Naples yellow and lead tin antimonate yellow are recognized as some of the most stable synthetic yellow pigments in the history of art. However, this exceptional lightfastness is in contrast with experimental evidence suggesting that this class of mixed oxides is of semiconducting nature. In this study the electronic structure and light-induced behavior of the lead pyroantimonate pigments were determined by means of a combined multifaceted analytical and computational approach (photoelectrochemical measurements, UV-vis diffuse reflectance spectroscopy, STEM-EDS, STEM-HAADF, and density functional theory calculations). The results demonstrate both the semiconducting nature and the lightfastness of these pigments. Poor optical absorption and minority carrier mobility are the main properties responsible for the observed stability. In addition, novel fundamental insights into the role played by Na atoms in the stabilization of the otherwise intrinsically unstable Pb2Sb2O7 pyrochlore were obtained. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000526394000016 | Publication Date | 2020-04-14 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0897-4756 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 8.6 | Times cited | 8 | Open Access | OpenAccess |
Notes | Universiteit Antwerpen; Belgian Federal Science Policy Office; | Approved | Most recent IF: 8.6; 2020 IF: 9.466 | ||
Call Number | EMAT @ emat @c:irua:168819 | Serial | 6363 | ||
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Author | Van der Donck, M.; Conti, S.; Perali, A.; Hamilton, A.R.; Partoens, B.; Peeters, F.M.; Neilson, D. | ||||
Title | Three-dimensional electron-hole superfluidity in a superlattice close to room temperature | Type | A1 Journal article | ||
Year | 2020 | Publication | Physical Review B | Abbreviated Journal | Phys Rev B |
Volume | 102 | Issue | 6 | Pages | 060503 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | Although there is strong theoretical and experimental evidence for electron-hole superfluidity in separated sheets of electrons and holes at low T, extending superfluidity to high T is limited by strong two-dimensional fluctuations and Kosterlitz-Thouless effects. We show this limitation can be overcome using a superlattice of alternating electron- and hole-doped semiconductor monolayers. The superfluid transition in a three-dimensional superlattice is not topological, and for strong electron-hole pair coupling, the transition temperature T-c can be at room temperature. As a quantitative illustration, we show T-c can reach 270 K for a superfluid in a realistic superlattice of transition metal dichalcogenide monolayers. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000562320700001 | Publication Date | 2020-08-25 | |
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 | 3.7 | Times cited | 8 | Open Access | |
Notes | ; This work was supported by the Research Foundation of Flanders (FWO-Vl) through an aspirant research grant for M.V.d.D., by the FLAG-ERA project TRANS-2D-TMD, and by the Australian Government through the Australian Research Council Centre of Excellence in Future Low-Energy Electronics (Project No. CE170100039). We thank Milorad V. Milossevi ' c, Pierbiagio Pieri, and Jacques Tempere for helpful discussions. ; | Approved | Most recent IF: 3.7; 2020 IF: 3.836 | ||
Call Number | UA @ admin @ c:irua:172064 | Serial | 6628 | ||
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Author | Matsubara, M.; Amini, M.N.; Saniz, R.; Lamoen, D.; Partoens, B. | ||||
Title | Attracting shallow donors : hydrogen passivation in (Al,Ga,In)-doped ZnO | Type | A1 Journal article | ||
Year | 2012 | Publication | Physical review : B : condensed matter and materials physics | Abbreviated Journal | Phys Rev B |
Volume | 86 | Issue | 16 | Pages | 165207 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) | ||||
Abstract | The hydrogen interstitial and the substitutional AlZn, GaZn, and InZn are all shallow donors in ZnO and lead to n-type conductivity. Although shallow donors are expected to repel each other, we show by first-principles calculations that in ZnO these shallow donor impurities attract and form a complex, leading to a donor level deep in the band gap. This puts a limit on the n-type conductivity of (Al,Ga,In)-doped ZnO in the presence of hydrogen. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000310131300008 | Publication Date | 2012-10-22 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1098-0121;1550-235X; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 3.836 | Times cited | 7 | Open Access | |
Notes | Iwt; Fwo; Bof-Noi | Approved | Most recent IF: 3.836; 2012 IF: 3.767 | ||
Call Number | UA @ lucian @ c:irua:101780 | Serial | 202 | ||
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Author | Peelaers, H.; Partoens, B.; Peeters, F.M. | ||||
Title | First-principles study of doped Si and Ge nanowires | Type | A1 Journal article | ||
Year | 2008 | Publication | Physica. E: Low-dimensional systems and nanostructures | Abbreviated Journal | Physica E |
Volume | 40 | Issue | 6 | Pages | 2169-2171 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000255717400123 | Publication Date | 2007-12-05 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1386-9477; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 2.221 | Times cited | 7 | Open Access | |
Notes | Approved | Most recent IF: 2.221; 2008 IF: 1.230 | |||
Call Number | UA @ lucian @ c:irua:69134 | Serial | 1217 | ||
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Author | Dixit, H.; Lamoen, D.; Partoens, B. | ||||
Title | Quasiparticle band structure of rocksalt-CdO determined using maximally localized Wannier functions | Type | A1 Journal article | ||
Year | 2013 | Publication | Journal of physics : condensed matter | Abbreviated Journal | J Phys-Condens Mat |
Volume | 25 | Issue | 3 | Pages | 035501-35505 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) | ||||
Abstract | CdO in the rocksalt structure is an indirect band gap semiconductor. Thus, in order to determine its band gap one needs to calculate the complete band structure. However, in practice, the exact evaluation of the quasiparticle band structure for the large number of k-points which constitute the different symmetry lines in the Brillouin zone can be an extremely demanding task compared to the standard density functional theory (DFT) calculation. In this paper we report the full quasiparticle band structure of CdO using a plane-wave pseudopotential approach. In order to reduce the computational effort and time, we make use of maximally localized Wannier functions (MLWFs). The MLWFs offer a highly accurate method for interpolation of the DFT or GW band structure from a coarse k-point mesh in the irreducible Brillouin zone, resulting in a much reduced computational effort. The present paper discusses the technical details of the scheme along with the results obtained for the quasiparticle band gap and the electron effective mass. | ||||
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Publisher | Place of Publication | London | Editor | ||
Language | Wos | 000313100500010 | Publication Date | 2012-12-12 | |
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Series Volume | Series Issue | Edition | |||
ISSN | 0953-8984;1361-648X; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 2.649 | Times cited | 7 | Open Access | |
Notes | Fwo | Approved | Most recent IF: 2.649; 2013 IF: 2.223 | ||
Call Number | UA @ lucian @ c:irua:105296 | Serial | 2801 | ||
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Author | Sivek, J.; Sahin, H.; Partoens, B.; Peeters, F.M. | ||||
Title | Giant magnetic anisotropy in doped single layer molybdenum disulfide and fluorographene | Type | A1 Journal article | ||
Year | 2016 | Publication | Journal of physics : condensed matter | Abbreviated Journal | J Phys-Condens Mat |
Volume | 28 | Issue | 28 | Pages | 195301 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | Stable monolayer materials based on existing, well known and stable two-dimensional crystal fluorographene and molybdenum disulfide are predicted to exhibit a huge magnetocrystalline anisotropy when functionalized with adsorbed transition metal atoms at vacant sides. Ab initio calculations within the density-functional theory formalism were performed to investigate the adsorption of the transitional metals in a single S (or F) vacancy of monolayer molybdenum disulfide (or fluorographene). We found strong bonding of the transitional metal atoms to the vacant sites with binding energies ranging from 2.5 to 5.2 eV. Our calculations revealed that these systems with adsorbed metal atoms exhibit a magnetic anisotropy, specifically the structures including Os and Ir show a giant magnetocrystalline anisotropy energy of 31-101 meV. Our results demonstrate the possibility of obtaining stable monolayer materials with huge magnetocrystalline anisotropy based on preexisting, well known and stable two-dimensional crystals: fluorographene and molybdenum disulfide. We believe that the results obtained here are useful not only for deeper understanding of the origin of magnetocrystalline anisotropy but also for the design of monolayer optoelectronic devices with novel functionalities. | ||||
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Publisher | Place of Publication | London | Editor | ||
Language | Wos | 000374394700007 | Publication Date | 2016-04-13 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0953-8984 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 2.649 | Times cited | 7 | Open Access | |
Notes | Approved | Most recent IF: 2.649 | |||
Call Number | UA @ lucian @ c:irua:133611 | Serial | 4185 | ||
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Author | Rahemi, V.; Sarmadian, N.; Anaf, W.; Janssens, K.; Lamoen, D.; Partoens, B.; De Wael, K. | ||||
Title | Unique opto-electronic structure and photo reduction properties of sulfur doped lead chromates explaining their instability in paintings | Type | A1 Journal article | ||
Year | 2017 | Publication | Analytical chemistry | Abbreviated Journal | Anal Chem |
Volume | 89 | Issue | 89 | Pages | 3326-3334 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT); AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) | ||||
Abstract | Chrome yellow refers to a group of synthetic inorganic pigments that became popular as an artists material from the second quarter of the 19th century. The color of the pigment, in which the chromate ion acts as a chromophore, is related to its chemical composition (PbCr1-xSxO4, with 0≤x≤0.8) and crystalline structure (monoclinic/orthorhombic). Their shades range from the yellow-orange to the paler yellow tones with increasing sulfate amount. These pigments show remarkable signs of degradation after limited time periods. Pure PbCrO4 (crocoite in its natural form) has a deep yellow color and is relatively stable, while the co-precipitate with lead sulfate (PbCr1-xSxO4) has a paler shade and seems to degrade faster. This degradation is assumed to be related to the reduction of Cr(VI) to Cr(III). We show that on increasing the sulfur(S)-content in chrome yellow, the band gap increases. Typically, when increasing the band gap, one might assume that a decrease in photo activity is the result. However, the photo activity relative to the Cr content, and thus Cr reduction, of sulfur-rich PbCr1-xSxO4 is found to be much higher compared to the sulfur-poor or non-doped lead chromates. This discrepancy can be explained by the evolution of the crystal and electronic structure as function of the sulfur content: first-principles density functional theory calculations show that both the absorption coefficient and reflection coefficients of the lead chromates change as a result of the sulfate doping in such a way that the generation of electron-hole pairs under illumination relative to the total Cr content increases. These changes in the material properties explain why paler shade yellow colors of this pigment are more prone to discoloration. The electronic structure calculations also demonstrate that lead chromate and its co-precipitates are p-type semiconductors, which explains the observed reduction reaction. As understanding this phenomenon is valuable in the field of cultural heritage, this study is the first joint action of photo-electrochemical measurements and first-principles calculations to approve the higher tendency of sulfur-rich lead chromates to darken. | ||||
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Publisher | Place of Publication | Washington, D.C. | Editor | ||
Language | Wos | 000397478300015 | Publication Date | 2017-02-23 | |
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Series Volume | Series Issue | Edition | |||
ISSN | 0003-2700 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 6.32 | Times cited | 7 | Open Access | OpenAccess |
Notes | ; The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center) and the HPC infrastructure of the University of Antwerp (CalcUA), both funded by the Hercules Foundation and the Flemish Government, department EWI. The BOF-GOA action SOLARPAINT of the University of Antwerp Research Council is acknowledged for financial support. W.A. acknowledges support from BELSPO project S2-ART. Dr. L. Monico and Dr. C. Miliani (ISTM, Perugia) are gratefully acknowledged for helpful discussions and for providing some of the initial batches of the materials studied. ; | Approved | Most recent IF: 6.32 | ||
Call Number | UA @ lucian @ c:irua:140886 | Serial | 4451 | ||
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Author | Korneychuk, S.; Partoens, B.; Guzzinati, G.; Ramaneti, R.; Derluyn, J.; Haenen, K.; Verbeeck, J. | ||||
Title | Exploring possibilities of band gap measurement with off-axis EELS in TEM | Type | A1 Journal article | ||
Year | 2018 | Publication | Ultramicroscopy | Abbreviated Journal | Ultramicroscopy |
Volume | 189 | Issue | 189 | Pages | 76-84 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) | ||||
Abstract | A technique to measure the band gap of dielectric materials with high refractive index by means of energy electron loss spectroscopy (EELS) is presented. The technique relies on the use of a circular (Bessel) aperture and suppresses Cherenkov losses and surface-guided light modes by enforcing a momentum transfer selection. The technique also strongly suppresses the elastic zero loss peak, making the acquisition, interpretation and signal to noise ratio of low loss spectra considerably better, especially for excitations in the first few eV of the EELS spectrum. Simulations of the low loss inelastic electron scattering probabilities demonstrate the beneficial influence of the Bessel aperture in this setup even for high accelerating voltages. The importance of selecting the optimal experimental convergence and collection angles is highlighted. The effect of the created off-axis acquisition conditions on the selection of the transitions from valence to conduction bands is discussed in detail on a simplified isotropic two band model. This opens the opportunity for deliberately selecting certain transitions by carefully tuning the microscope parameters. The suggested approach is experimentally demonstrated and provides good signal to noise ratio and interpretable band gap signals on reference samples of diamond, GaN and AlN while offering spatial resolution in the nm range. (C) 2018 Elsevier B.V. All rights reserved. | ||||
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Publisher | Place of Publication | Amsterdam | Editor | ||
Language | Wos | 000432868500008 | Publication Date | 2018-03-29 | |
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Series Volume | Series Issue | Edition | |||
ISSN | 0304-3991 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 2.843 | Times cited | 7 | Open Access | OpenAccess |
Notes | ; S.K., B.P. and J.V. acknowledge funding from the “Geconcentreerde Onderzoekacties” (GOA) project “Solarpaint” of the University of Antwerp. S.K. and J.V. also acknowledge the FWO-Vlaanderen for financial support under contract G.0044.13N 'Charge ordering'. Financial support via the Methusalem “NANO” network is acknowledged. GG acknowledges support from a postdoctoral fellowship grant from the Fonds Wetenschappelijk Onderzoek-Vlaanderen (FWO). ; | Approved | Most recent IF: 2.843 | ||
Call Number | UA @ lucian @ c:irua:151472UA @ admin @ c:irua:151472 | Serial | 5026 | ||
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Author | Saniz, R.; Sarmadian, N.; Partoens, B.; Batuk, M.; Hadermann, J.; Marikutsa, A.; Rumyantseva, M.; Gaskov, A.; Lamoen, D. | ||||
Title | First-principles study of CO and OH adsorption on in-doped ZnO surfaces | Type | A1 Journal article | ||
Year | 2019 | Publication | The journal of physics and chemistry of solids | Abbreviated Journal | J Phys Chem Solids |
Volume | 132 | Issue | Pages | 172-181 | |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) | ||||
Abstract | We present a first-principles computational study of CO and OH adsorption on non-polar ZnO (10¯10) surfaces doped with indium. The calculations were performed using a model ZnO slab. The position of the In dopants was varied from deep bulk-like layers to the surface layers. It was established that the preferential location of the In atoms is at the surface by examining the dependence of the defect formation energy as well as the surface energy on In location. The adsorption sites on the surface of ZnO and the energy of adsorption of CO molecules and OH-species were determined in connection to In doping. It was found that OH has higher bonding energy to the surface than CO. The presence of In atoms at the surface of ZnO is favorable for CO adsorption, resulting in an elongation of the C-O bond and in charge transfer to the surface. The effect of CO and OH adsorption on the electronic and conduction properties of surfaces was assessed. We conclude that In-doped ZnO surfaces should present a higher electronic response upon adsorption of CO. |
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000472124700023 | Publication Date | 2019-04-25 | |
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 | 7 | Open Access | Not_Open_Access: Available from 26.04.2021 |
Notes | FWO-Vlaanderen, G0D6515N ; ERA.Net RUS Plus, 096 ; VSC; HPC infrastructure of the University of Antwerp; FWO-Vlaanderen; Flemish Government-department EWI; | Approved | Most recent IF: 2.059 | ||
Call Number | EMAT @ emat @UA @ admin @ c:irua:159656 | Serial | 5170 | ||
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Author | De Sloovere, D.; Safari, M.; Elen, K.; D'Haen, J.; Drozhzhin, O.A.; Abakumov, A.M.; Simenas, M.; Banys, J.; Bekaert, J.; Partoens, B.; Van Bael, M.K.; Hardy, A. | ||||
Title | Reduced Na2+xTi4O9 composite : a durable anode for sodium-ion batteries | Type | A1 Journal article | ||
Year | 2018 | Publication | Chemistry of materials | Abbreviated Journal | Chem Mater |
Volume | 30 | Issue | 23 | Pages | 8521-8527 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | Sodium-ion batteries (SIBs) are potential cost-effective solutions for stationary energy storage applications. Unavailability of suitable anode materials, however, is one of the important barriers to the maturity of SIBs. Here, we report a Na2+xTi4O9/C composite as a promising anode candidate for SIBs with high capacity and cycling stability. This anode is characterized by a capacity of 124 mAh g(-1) (plus 11 mAh g(-1) contributed by carbon black), an average discharge potential of 0.9 V vs Na/Na+, a good rate capability and a high stability (89% capacity retention after 250 cycles at a rate of 1 degrees C). The mechanisms of sodium insertion/deinsertion and of the formation of Na2+xTi4O9/C are investigated with the aid of various ex/in situ characterization techniques. The in situ formed carbon is necessary for the formation of the reduced sodium titanate. This synthesis method may enable the convenient synthesis of other composites of crystalline phases with amorphous carbon. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000453489300014 | Publication Date | 2018-11-29 | |
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ISSN | 0897-4756 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 9.466 | Times cited | 7 | Open Access | |
Notes | ; This work was supported by the FWO (Research Foundation Flanders, project G040116). O.A.D. and A.M.A. are grateful to the Russian Science Foundation for financial support (Grant 17-73-30006). The authors acknowledge Pieter Samyn for Raman spectroscopy, Fulya Ulu Okudur for preliminary TEM, Bart Ruttens for XRD, Hilde Pellaers for SEM, Tom Haeldermans for elemental analysis, and Karen Leyssen and Vera Meynen for physisorption measurements. ; | Approved | Most recent IF: 9.466 | ||
Call Number | UA @ admin @ c:irua:156235 | Serial | 5227 | ||
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Author | Payette, C.; Amaha, S.; Yu, G.; Gupta, J.A.; Austing, D.G.; Nair, S.V.; Partoens, B.; Tarucha, S. | ||||
Title | Coherent level mixing in dot energy spectra measured by magnetoresonant tunneling spectroscopy of vertical quantum dot molecules | Type | A1 Journal article | ||
Year | 2010 | Publication | Physical review : B : condensed matter and materials physics | Abbreviated Journal | Phys Rev B |
Volume | 81 | Issue | 24 | Pages | 245310,1-245310,15 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | We study by magnetoresonant tunneling spectroscopy single-particle energy spectra of the constituent weakly coupled dots in vertical quantum dot molecules over a wide energy window. The measured energy spectra are well modeled by calculated spectra for dots with in-plane confinement potentials that are elliptical and parabolic in form. However, in the regions where two, three, or four single-particle energy levels are naively expected to cross, we observe pronounced level anticrossing behavior and strong variations in the resonant currents as a consequence of coherent mixing induced by small deviations in the nearly ideal dot confinement potentials. We present detailed analysis of the energy spectra, and focus on two examples of three-level crossings whereby the coherent mixing leads to concurrent suppression and enhancement of the resonant currents when the anticrossing levels are minimally separated. The suppression of resonant current is of particular interest since it is a signature of dark state formation due to destructive interference. We also describe in detail and compare two measurement strategies to reliably extract the resonant currents required to characterize the level mixing. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000278606100003 | Publication Date | 2010-06-10 | |
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 | 6 | Open Access | |
Notes | ; We thank A. Bezinger, D. Roth, and M. Malloy for assistance with some of the processing, and K. Ono, T. Kodera, T. Hatano, Y. Tokura, M. Stopa, M. Hilke, G.C. Aers, M. Korkusinski, and R. M. Abolfath for useful discussions. Part of this work is supported by NSERC (Discovery Grant No. 208201), Flemish Science Foundation (FWO-VI), Grant-in-Aid for Scientific Research S (Grant No. 191040070), B (Grant No. 18340081), and by Special Coordination Funds for Promoting Science and Technology, and MEXT. S.T. acknowledges support from QuEST program (BAA-0824). ; | Approved | Most recent IF: 3.836; 2010 IF: 3.774 | ||
Call Number | UA @ lucian @ c:irua:83095 | Serial | 379 | ||
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Author | Saniz, R.; Partoens, B.; Peeters, F.M. | ||||
Title | Confinement effects on electron and phonon degrees of freedom in nanofilm superconductors : a Green function approach | Type | A1 Journal article | ||
Year | 2013 | Publication | Physical review : B : condensed matter and materials physics | Abbreviated Journal | Phys Rev B |
Volume | 87 | Issue | 6 | Pages | 064510-64513 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | The Green function approach to the Bardeen-Cooper-Schrieffer theory of superconductivity is used to study nanofilms. We go beyond previous models and include effects of confinement on the strength of the electron-phonon coupling as well as on the electronic spectrum and on the phonon modes. Within our approach, we find that in ultrathin films, confinement effects on the electronic screening become very important. Indeed, contrary to what has been advanced in recent years, the sudden increases of the density of states when new bands start to be occupied as the film thickness increases, tend to suppress the critical temperature rather than to enhance it. On the other hand, the increase of the number of phonon modes with increasing number of monolayers in the film leads to an increase in the critical temperature. As a consequence, the superconducting critical parameters in such nanofilms are determined by these two competing effects. Furthermore, in sufficiently thin films, the condensate consists of well-defined subcondensates associated with the occupied bands, each with a distinct coherence length. The subcondensates can interfere constructively or destructively giving rise to an interference pattern in the Cooper pair probability density. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000315374100009 | Publication Date | 2013-02-25 | |
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 | 6 | Open Access | |
Notes | ; This work was supported by the Flemish Science Foundation (FWO-Vl). R.S. thanks M. R. Norman, B. Soree, and L. Komendova for useful comments. ; | Approved | Most recent IF: 3.836; 2013 IF: 3.664 | ||
Call Number | UA @ lucian @ c:irua:107072 | Serial | 487 | ||
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Author | Bekaert, J.; Saniz, R.; Partoens, B.; Lamoen, D. | ||||
Title | First-principles study of carbon impurities in CuInSe2 and CuGaSe2, present in non-vacuum synthesis methods | Type | A1 Journal article | ||
Year | 2015 | Publication | Journal of applied physics | Abbreviated Journal | J Appl Phys |
Volume | 117 | Issue | 117 | Pages | 015104 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) | ||||
Abstract | A first-principles study of the structural and electronic properties of carbon impurities in CuInSe2 and CuGaSe2 is presented. Carbon is present in organic molecules in the precursor solutions used in non-vacuum growth methods for CuInSe2 and CuGaSe2 based photovoltaic cells. These growth methods make more efficient use of material, time, and energy than traditional vacuum methods. The formation energies of several carbon impurities are calculated using the hybrid HSE06 functional. C Cu acts as a shallow donor, CIn and interstitial C yield deep donor levels in CuInSe2, while in CuGaSe2 CGa and interstitial C act as deep amphoteric defects. So, these defects reduce the majority carrier (hole) concentration in p-type CuInSe2 and CuGaSe2 by compensating the acceptor levels. The deep defects are likely to act as recombination centers for the photogenerated charge carriers and are thus detrimental for the performance of the photovoltaic cells. On the other hand, the formation energies of the carbon impurities are high, even under C-rich growth conditions. Thus, few C impurities will form in CuInSe2 and CuGaSe2 in thermodynamic equilibrium. However, the deposition of the precursor solution in non-vacuum growth methods presents conditions far from thermodynamic equilibrium. In this case, our calculations show that C impurities formed in non-equilibrium tend to segregate from CuInSe2 and CuGaSe2 by approaching thermodynamic equilibrium, e.g., via thorough annealing. | ||||
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Publisher | American Institute of Physics | Place of Publication | New York, N.Y. | Editor | |
Language | Wos | 000347958600055 | Publication Date | 2015-01-07 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0021-8979;1089-7550; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 2.068 | Times cited | 6 | Open Access | |
Notes | FWO G015013; Hercules | Approved | Most recent IF: 2.068; 2015 IF: 2.183 | ||
Call Number | c:irua:122064 | Serial | 1215 | ||
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Author | Callewaert, V.; Saniz, R.; Barbiellini, B.; Bansil, A.; Partoens, B. | ||||
Title | Application of the weighted-density approximation to the accurate description of electron-positron correlation effects in materials | Type | A1 Journal article | ||
Year | 2017 | Publication | Physical review B | Abbreviated Journal | Phys Rev B |
Volume | 96 | Issue | 8 | Pages | 085135 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | We discuss positron-annihilation lifetimes for a set of illustrative bulk materials within the framework of the weighted-density approximation (WDA). The WDA can correctly describe electron-positron correlations in strongly inhomogeneous systems, such as surfaces, where the applicability of (semi-)local approximations is limited. We analyze the WDA in detail and show that the electrons which cannot screen external charges efficiently, such as the core electrons, cannot be treated accurately via the pair correlation of the homogeneous electron gas. We discuss how this problem can be addressed by reducing the screening in the homogeneous electron gas by adding terms depending on the gradient of the electron density. Further improvements are obtained when core electrons are treated within the LDA and the valence electron using the WDA. Finally, we discuss a semiempirical WDA-based approach in which a sum rule is imposed to reproduce the experimental lifetimes. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000408342600003 | Publication Date | 2017-08-24 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 2469-9950 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 3.836 | Times cited | 6 | Open Access | |
Notes | Fonds Wetenschappelijk Onderzoek, G. 0224.14N ; U.S. Department of Energy, DE-FG02-07ER46352 DE-AC02-05CH11231 DE-SC0012575 ; | Approved | Most recent IF: 3.836 | ||
Call Number | CMT @ cmt @c:irua:145703 | Serial | 4703 | ||
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Author | Dabaghmanesh, S.; Neyts, E.C.; Partoens, B. | ||||
Title | van der Waals density functionals applied to corundum-type sesquioxides : bulk properties and adsorption of CH3 and C6H6 on (0001) surfaces | Type | A1 Journal article | ||
Year | 2016 | Publication | Physical chemistry, chemical physics | Abbreviated Journal | Phys Chem Chem Phys |
Volume | 18 | Issue | 18 | Pages | 23139-23146 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | van der Waals (vdW) forces play an important role in the adsorption of molecules on the surface of solids. However, the choice of the most suitable vdW functional for different systems is an essential problem which must be addressed for different systems. The lack of a systematic study on the performance of the vdW functionals in the bulk and adsorption properties of metal-oxides motivated us to examine different vdW approaches and compute the bulk and molecular adsorption properties of alpha-Cr2O3, alpha-Fe2O3, and alpha-Al2O3. For the bulk properties, we compared our results for the heat of formation, cohesive energy, lattice parameters and bond distances between the different vdW functionals and available experimental data. Next we studied the adsorption of benzene and CH3 molecules on top of different oxide surfaces. We employed different approximations to exchange and correlation within DFT, namely, the Perdew-Burke-Ernzerhof (PBE) GGA, (PBE)+U, and vdW density functionals [ DFT(vdW-DF/DF2/optPBE/optB86b/optB88)+U] as well as DFT-D2/D3(+U) methods of Grimme for the bulk calculations and optB86b-vdW(+U) and DFT-D2(+U) for the adsorption energy calculations. Our results highlight the importance of vdW interactions not only in the adsorption of molecules, but importantly also for the bulk properties. Although the vdW contribution in the adsorption of CH3 (as a chemisorption interaction) is less important compared to the adsorption of benzene (as a physisorption interaction), this contribution is not negligible. Also adsorption of benzene on ferryl/chromyl terminated surfaces shows an important chemisorption contribution in which the vdW interactions become less significant. | ||||
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Publisher | Place of Publication | Cambridge | Editor | ||
Language | Wos | 000382109300040 | Publication Date | 2016-07-27 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1463-9076; 1463-9084 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 4.123 | Times cited | 6 | Open Access | |
Notes | ; This work was supported by the Strategic Initiative Materials in Flanders (SIM). The computational resources and services used in this work were provided by the Vlaams Supercomputer Centrum (VSC) and the HPC infrastructure of the University of Antwerp. ; | Approved | Most recent IF: 4.123 | ||
Call Number | UA @ lucian @ c:irua:135701 | Serial | 4311 | ||
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Author | Shi, W.; Callewaert, V.; Barbiellini, B.; Saniz, R.; Butterling, M.; Egger, W.; Dickmann, M.; Hugenschmidt, C.; Shakeri, B.; Meulenberg, R. W.; Brück, E.; Partoens, B.; Bansil, A.; Eijt, S.W. H. | ||||
Title | Nature of the Positron State in CdSe Quantum Dots | Type | A1 Journal article | ||
Year | 2018 | Publication | Physical review letters | Abbreviated Journal | Phys Rev Lett |
Volume | 121 | Issue | 5 | Pages | 057401 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | Previous studies have shown that positron-annihilation spectroscopy is a highly sensitive probe of the electronic structure and surface composition of ligand-capped semiconductor quantum dots (QDs) embedded in thin films. The nature of the associated positron state, however, whether the positron is confined inside the QDs or localized at their surfaces, has so far remained unresolved. Our positron-annihilation lifetime spectroscopy studies of CdSe QDs reveal the presence of a strong lifetime component in the narrow range of 358–371 ps, indicating abundant trapping and annihilation of positrons at the surfaces of the QDs. Furthermore, our ab initio calculations of the positron wave function and lifetime employing a recent formulation of the weighted density approximation demonstrate the presence of a positron surface state and predict positron lifetimes close to experimental values. Our study thus resolves the long-standing question regarding the nature of the positron state in semiconductor QDs and opens the way to extract quantitative information on surface composition and ligand-surface interactions of colloidal semiconductor QDs through highly sensitive positron-annihilation techniques. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000440635300012 | Publication Date | 2018-08-02 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0031-9007 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 8.462 | Times cited | 6 | Open Access | |
Notes | The work at Delft University of Technology was supported by the China Scholarship Council (CSC) grant of W. S. We acknowledge financial support for this research from ADEM, A green Deal in Energy Materials of the Ministry of Economic Affairs of The Netherlands. The PALS study is based upon experiments performed at the PLEPS instrument of the NEPOMUC facility at the Heinz Maier-Leibnitz Zentrum (MLZ), Garching, Germany, and was supported by the European Commission under the 7th Framework Program, Key Action: Strengthening the European Research Area, Research Infrastructures, Contract No. 226507, NMI3. The work at the University of Maine was supported by the National Science Foundation under Grant No. DMR-1206940. V. C. and R. S. were supported by the FWO-Vlaanderen through Project No. G. 0224.14N. Computational resources and services used in this work were in part provided by the VSC (Flemish Supercomputer Center) and the HPC infrastructure of the University of Antwerp (CalcUA), both funded by the FWO-Vlaanderen and the Flemish Government (EWI Department). The work at Northeastern University was supported by the U.S. Department of Energy (DOE), Office of Science, Basic Energy Sciences Grant No. DE-FG02-07ER46352 (core research), and benefited from Northeastern University’s Advanced Scientific Computation Center (ASCC), the National Energy Research Scientific Computing Center (NERSC) through DOE Grant No. DE-AC02-05CH11231, and support (functionals for modeling positron spectros- copies of layered materials) from the DOE EFRC: Center for the Computational Design of Functional Layered Materials (CCDM) under DE-SC0012575. | Approved | Most recent IF: 8.462 | ||
Call Number | CMT @ cmt @c:irua:152999UA @ admin @ c:irua:152999 | Serial | 5009 | ||
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Author | Amini, M.N.; Altantzis, T.; Lobato, I.; Grzelczak, M.; Sánchez-Iglesias, A.; Van Aert, S.; Liz-Marzán, L.M.; Partoens, B.; Bals, S.; Neyts, E.C. | ||||
Title | Understanding the Effect of Iodide Ions on the Morphology of Gold Nanorods | Type | A1 Journal article | ||
Year | 2018 | Publication | Particle and particle systems characterization | Abbreviated Journal | Part Part Syst Char |
Volume | 35 | Issue | 35 | Pages | 1800051 |
Keywords | A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | The presence of iodide ions during the growth of gold nanorods strongly affects the shape of the final products, which is proposed to be due to selective iodide adsorption on certain crystallographic facets. Therefore, a detailed structural and morphological characterization of the starting rods is crucial toward understanding this effect. Electron tomography is used to determine the crystallographic indices of the lateral facets of gold nanorods, as well as those present at the tips. Based on this information, density functional theory calculations are used to determine the surface and interface energies of the observed facets and provide insight into the relationship between the amount of iodide ions in the growth solution and the final morphology of anisotropic gold nanoparticles. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000441893400002 | Publication Date | 2018-06-10 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0934-0866 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 4.474 | Times cited | 6 | Open Access | OpenAccess |
Notes | This work was supported by the European Research Council (grant 335078 COLOURATOM to S.B.). T.A., S.V.A. S.B. and E.C.N., acknowledge funding from the Research Foundation Flanders (FWO, Belgium), through project funding (G.0218.14N and G.0369.15N) and a postdoctoral grant to T.A. L.M.L.-M. and M.G. acknowledge funding from the Spanish Ministerio de Economía y Competitividad (grant MAT2013-46101-R). Mozhgan N. Amini and Thomas Altantzis contributed equally to this work. (ROMEO:yellow; preprint:; postprint:restricted ; pdfversion:cannot); ecas_sara | Approved | Most recent IF: 4.474 | ||
Call Number | EMAT @ emat @c:irua:152998UA @ admin @ c:irua:152998 | Serial | 5010 | ||
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Author | Castelano, L.K.; Hai, G.Q.; Partoens, B.; Peeters, F.M. | ||||
Title | Artificial molecular quantum rings under magnetic field influence | Type | A1 Journal article | ||
Year | 2009 | Publication | Journal of applied physics | Abbreviated Journal | J Appl Phys |
Volume | 106 | Issue | 7 | Pages | 073702,1-073702,8 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | The ground states of a few electrons confined in two vertically coupled quantum rings in the presence of an external magnetic field are studied systematically within the current spin-density functional theory. Electron-electron interactions combined with inter-ring tunneling affect the electronic structure and the persistent current. For small values of the external magnetic field, we recover the zero magnetic field molecular quantum ring ground state configurations. Increasing the magnetic field many angular momentum, spin, and isospin transitions are predicted to occur in the ground state. We show that these transitions follow certain rules, which are governed by the parity of the number of electrons, the single-particle picture, Hunds rules, and many-body effects. | ||||
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Publisher | American Institute of Physics | Place of Publication | New York, N.Y. | Editor | |
Language | Wos | 000270915600047 | Publication Date | 2009-10-03 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0021-8979; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 2.068 | Times cited | 5 | Open Access | |
Notes | Approved | Most recent IF: 2.068; 2009 IF: 2.072 | |||
Call Number | UA @ lucian @ c:irua:86926 | Serial | 155 | ||
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Author | Peeters, F.M.; Partoens, B.; Schweigert, V.A.; Goldoni, G. | ||||
Title | Classical molecules in two dimensions | Type | A1 Journal article | ||
Year | 1997 | Publication | Physica: E | Abbreviated Journal | Physica E |
Volume | 1 | Issue | Pages | 219-225 | |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | |||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000074364500047 | Publication Date | 2002-07-25 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1386-9477; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 2.221 | Times cited | 5 | Open Access | |
Notes | Approved | Most recent IF: 2.221; 1997 IF: NA | |||
Call Number | UA @ lucian @ c:irua:19300 | Serial | 368 | ||
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Author | Tadić, M.; Peeters, F.M.; Partoens, B.; Janssens, K.L. | ||||
Title | Electron and hole localization in coupled InP/InGaP self-assembled quantum dots | Type | A1 Journal article | ||
Year | 2002 | Publication | Physica. E: Low-dimensional systems and nanostructures | Abbreviated Journal | Physica E |
Volume | 13 | Issue | 2/4 | Pages | 237-240 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | |||||
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Publisher | North-Holland | Place of Publication | Amsterdam | Editor | |
Language | Wos | 000176869100035 | Publication Date | 2002-10-15 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1386-9477; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 2.221 | Times cited | 5 | Open Access | |
Notes | Approved | Most recent IF: 2.221; 2002 IF: 1.107 | |||
Call Number | UA @ lucian @ c:irua:62427 | Serial | 905 | ||
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Author | Govaerts, K.; Sluiter, M.H.F.; Partoens, B.; Lamoen, D. | ||||
Title | Homologous series of layered structures in binary and ternary Bi-Sb-Te-Se systems : ab initio study | Type | A1 Journal article | ||
Year | 2014 | Publication | Physical review : B : condensed matter and materials physics | Abbreviated Journal | Phys Rev B |
Volume | 89 | Issue | 5 | Pages | 054106-54109 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) | ||||
Abstract | In order to account explicitly for the existence of long-periodic layered structures and the strong structural relaxations in the most common binary and ternary alloys of the Bi-Sb-Te-Se system, we have developed a one-dimensional cluster expansion (CE) based on first-principles electronic structure calculations, which accounts for the Bi and Sb bilayer formation. Excellent interlayer distances are obtained with a van der Waals density functional. It is shown that a CE solely based on pair interactions is sufficient to provide an accurate description of the ground-state energies of Bi-Sb-Te-Se binary and ternary systems without making the data set of ab initio calculated structures unreasonably large. For the binary alloys A1−xQx (A=Sb, Bi; Q=Te, Se), a ternary CE yields an almost continuous series of (meta)stable structures consisting of consecutive A bilayers next to consecutive A2Q3 for 0<x<0.6. For x>0.6, the binary alloy segregates into pure Q and A2Q3. The Bi-Sb system is described by a quaternary CE and is found to be an ideal solid solution stabilized by entropic effects at T≠0 K but with an ordered structure of alternating Bi and Sb layers for x=0.5 at T=0 K. A quintuple CE is used for the ternary Bi-Sb-Te system, where stable ternary layered compounds with an arbitrary stacking of Sb2Te3, Bi2Te3, and Te-Bi-Te-Sb-Te quintuple units are found, optionally separated by mixed Bi/Sb bilayers. Electronic properties of the stable compounds were studied taking spin-orbit coupling into account. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000332420900001 | Publication Date | 2014-03-05 | |
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 | 5 | Open Access | |
Notes | Fwo; Hercules | Approved | Most recent IF: 3.836; 2014 IF: 3.736 | ||
Call Number | UA @ lucian @ c:irua:114910 | Serial | 1487 | ||
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Author | Sarmadian, N.; Saniz, R.; Lamoen, D.; Partoens, B. | ||||
Title | Influence of Al concentration on the optoelectronic properties of Al-doped MgO | Type | A1 Journal article | ||
Year | 2012 | Publication | Physical review : B : condensed matter and materials physics | Abbreviated Journal | Phys Rev B |
Volume | 86 | Issue | 20 | Pages | 205129-5 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) | ||||
Abstract | We use density functional theory within the local density approximation to investigate the structural, electronic, and optical properties of Al-doped MgO. The concentrations considered range from 6% to 56%. In the latter case, we also compare the optical properties of the amorphous and crystalline phases. We find that, overall, the electronic properties of the crystalline phases change qualitatively little with Al concentration. On the other hand, the changes in the electronic structure in the amorphous phase are more important, most notably because of deep impurity levels in the band gap that are absent in the crystalline phase. This leads to observable effects in, e.g., the optical absorption edge and in the refractive index. Thus, the latter can be used to characterize the crystalline to amorphous transition with Al doping level. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000311605000003 | Publication Date | 2012-11-28 | |
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 | 5 | Open Access | |
Notes | Iwt; Fwo | Approved | Most recent IF: 3.836; 2012 IF: 3.767 | ||
Call Number | UA @ lucian @ c:irua:105137 | Serial | 1612 | ||
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Author | Couet, S.; Peelaers, H.; Trekels, M.; Houben, K.; Petermann, C.; Hu, M.Y.; Zhao, J.Y.; Bi, W.; Alp, E.E.; Menéndez, E.; Partoens, B.; Peeters, F.M.; Van Bael, M.J.; Vantomme, A.; Temst, K.; | ||||
Title | Interplay between lattice dynamics and superconductivity in Nb3Sn thin films | Type | A1 Journal article | ||
Year | 2013 | Publication | Physical review : B : condensed matter and materials physics | Abbreviated Journal | Phys Rev B |
Volume | 88 | Issue | 4 | Pages | 045437-7 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | We investigate the link between superconductivity and atomic vibrations in Nb3Sn films with a thickness ranging from 10 to 50 nm. The challenge of measuring the phonon density of states (PDOS) of these films has been tackled by employing the technique of nuclear inelastic scattering by Sn-119 isotopes to reveal the Sn-partial phonon density of states. With the support of ab initio calculations, we evaluate the effect of reduced film thickness on the PDOS. This approach allows us to estimate the changes in superconducting critical temperature T-c induced by phonon confinement, which turned out to be limited to a few tenths of K. The presented method is successful for the Nb3Sn system and paves the way for more systematic studies of the role of phonon confinement in Sn-containing superconductors. | ||||
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Language | Wos | 000322529900004 | Publication Date | 2013-07-27 | |
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ISSN | 1098-0121;1550-235X; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 3.836 | Times cited | 5 | Open Access | |
Notes | ; The authors would like to cordially thank Dr. Rudolf Ruffer from the nuclear resonant scattering group of the ESRF for the support and gratefully acknowledge the ESRF for providing beamtime for the preliminary phonon study. S. C., K. H., and E. M. thank the Flemish Science Foundation (FWO-Vl) for their personal fellowship. This work was supported by FWO-Vl, the Methusalem program of the Flemish government, and the Concerted Research Action program (GOA/09/ 006) and (GOA/14/007). Use of the Advanced Photon Source, an Office of Science User Facility operated for the U.S. Department of Energy (DOE) Office of Science by Argonne National Laboratory, was supported by the U.S. DOE under Contract No. DE-AC02-06CH11357. ; | Approved | Most recent IF: 3.836; 2013 IF: 3.664 | ||
Call Number | UA @ lucian @ c:irua:109801 | Serial | 1702 | ||
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Author | Payette, C.; Partoens, B.; Yu, G.; Gupta, J.A.; Austing, D.G.; Nair, S.V.; Amaha, S.; Tarucha, S. | ||||
Title | Modeling single-particle energy levels and resonance currents in a coherent electronic quantum dot mixer | Type | A1 Journal article | ||
Year | 2009 | Publication | Applied physics letters | Abbreviated Journal | Appl Phys Lett |
Volume | 94 | Issue | 22 | Pages | 222101,1-22101,3 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | We present model calculations based on a coherent tunneling picture, which reproduce well both the single-particle energy level position and the resonant current strength at two typical anticrossings, one involving two levels and the other three levels in a coherent mixer composed of two weakly coupled vertical quantum dots. An essential ingredient is the inclusion of higher degree terms to account for deviations from an ideal elliptical parabolic confining potential in realistic dots. We also calculate density plots of the mixed states for the modified potential. | ||||
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Publisher | American Institute of Physics | Place of Publication | New York, N.Y. | Editor | |
Language | Wos | 000266674300024 | Publication Date | 2009-06-01 | |
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Series Volume | Series Issue | Edition | |||
ISSN | 0003-6951; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 3.411 | Times cited | 5 | Open Access | |
Notes | Approved | Most recent IF: 3.411; 2009 IF: 3.554 | |||
Call Number | UA @ lucian @ c:irua:77380 | Serial | 2139 | ||
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