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Author (down) 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.
Address
Corporate Author Thesis
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 (down) Paulus, A.; Hendrickx, M.; Mayda, S.; Batuk, M.; Reekmans, G.; von Holst, M.; Elen, K.; Abakumov, A.M.; Adriaensens, P.; Lamoen, D.; Partoens, B.; Hadermann, J.; Van Bael, M.K.; Hardy, A.
Title Understanding the Activation of Anionic Redox Chemistry in Ti4+-Substituted Li2MnO3as a Cathode Material for Li-Ion Batteries Type A1 Journal article
Year 2023 Publication ACS applied energy materials Abbreviated Journal ACS Appl. Energy Mater.
Volume 6 Issue 13 Pages 6956-6971
Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
Abstract Layered Li-rich oxides, demonstrating both cationic and anionic redox chemistry being used as positive electrodes for Li-ion batteries,have raised interest due to their high specific discharge capacities exceeding 250 mAh/g. However, irreversible structural transformations triggered by anionic redox chemistry result in pronounced voltagefade (i.e., lowering the specific energy by a gradual decay of discharge potential) upon extended galvanostatic cycling. Activating or suppressing oxygen anionic redox through structural stabilization induced by redox-inactivecation substitution is a well-known strategy. However, less emphasishas been put on the correlation between substitution degree and theactivation/suppression of the anionic redox. In this work, Ti4+-substituted Li2MnO3 was synthesizedvia a facile solution-gel method. Ti4+ is selected as adopant as it contains no partially filled d-orbitals. Our study revealedthat the layered “honeycomb-ordered” C2/m structure is preserved when increasing the Ticontent to x = 0.2 in the Li2Mn1-x Ti (x) O-3 solidsolution, as shown by electron diffraction and aberration-correctedscanning transmission electron microscopy. Galvanostatic cycling hintsat a delayed oxygen release, due to an improved reversibility of theanionic redox, during the first 10 charge-discharge cyclesfor the x = 0.2 composition compared to the parentmaterial (x = 0), followed by pronounced oxygen redoxactivity afterward. The latter originates from a low activation energybarrier toward O-O dimer formation and Mn migration in Li2Mn0.8Ti0.2O3, as deducedfrom first-principles molecular dynamics (MD) simulations for the“charged” state. Upon lowering the Ti substitution to x = 0.05, the structural stability was drastically improvedbased on our MD analysis, stressing the importance of carefully optimizingthe substitution degree to achieve the best electrochemical performance.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 001018266700001 Publication Date 2023-07-10
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2574-0962 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 6.4 Times cited Open Access Not_Open_Access: Available from 24.12.2023
Notes Universiteit Hasselt, AUHL/15/2 – GOH3816N ; Russian Science Foundation, 20-43-01012 ; Fonds Wetenschappelijk Onderzoek, AUHL/15/2 – GOH3816N G040116N ; 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 FWO Vlaanderen and the Flemish Government-department EWI. Approved Most recent IF: 6.4; 2023 IF: NA
Call Number EMAT @ emat @c:irua:198160 Serial 8809
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Author (down) Partoens, B.; Schweigert, V.A.; Peeters, F.M.
Title Classical double-layer atoms: artificial molecules Type A1 Journal article
Year 1997 Publication Physical review letters Abbreviated Journal Phys Rev Lett
Volume 79 Issue Pages 3990-3993
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication New York, N.Y. Editor
Language Wos A1997YF78600048 Publication Date 0000-00-00
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 49 Open Access
Notes Approved Most recent IF: 8.462; 1997 IF: 6.140
Call Number UA @ lucian @ c:irua:19280 Serial 364
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Author (down) Partoens, B.; Peeters, F.M.
Title Artificial atoms and molecules Type A1 Journal article
Year 2002 Publication Physicalia magazine Abbreviated Journal
Volume 24 Issue Pages 29
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Gent Editor
Language Wos Publication Date 0000-00-00
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0770-0520 ISBN Additional Links UA library record
Impact Factor Times cited Open Access
Notes Approved Most recent IF: NA
Call Number UA @ lucian @ c:irua:62455 Serial 152
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Author (down) Partoens, B.; Peeters, F.M.
Title Classical artificial two-dimensional atoms: the Thomson model Type A1 Journal article
Year 1997 Publication Journal of physics : condensed matter Abbreviated Journal J Phys-Condens Mat
Volume 9 Issue Pages 5383-5393
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication London Editor
Language Wos A1997XH14500007 Publication Date 0000-00-00
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 52 Open Access
Notes Approved Most recent IF: 2.649; 1997 IF: 1.479
Call Number UA @ lucian @ c:irua:19291 Serial 362
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Author (down) Partoens, B.; Peeters, F.M.
Title Density functional theory approach to artificial molecules Type P1 Proceeding
Year 2001 Publication Abbreviated Journal
Volume Issue Pages 128-141
Keywords P1 Proceeding; Condensed Matter Theory (CMT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication New York Editor
Language Wos Publication Date 0000-00-00
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN ISBN Additional Links UA library record; WoS full record;
Impact Factor Times cited Open Access
Notes Approved Most recent IF: NA
Call Number UA @ lucian @ c:irua:37300 Serial 636
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Author (down) Partoens, B.; Peeters, F.M.
Title Enhanced spin and isospin blockade in two vertically coupled quantum dots Type P1 Proceeding
Year 2001 Publication Abbreviated Journal
Volume Issue Pages 1035-1036
Keywords P1 Proceeding; Condensed Matter Theory (CMT)
Abstract
Address
Corporate Author Thesis
Publisher Springer Place of Publication Berlin Editor
Language Wos Publication Date 0000-00-00
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN ISBN Additional Links UA library record; WoS full record;
Impact Factor Times cited Open Access
Notes Approved Most recent IF: NA
Call Number UA @ lucian @ c:irua:37297 Serial 1054
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Author (down) Partoens, B.; Peeters, F.M.
Title From graphene to graphite: electronic structure around the K point Type A1 Journal article
Year 2006 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 74 Issue 7 Pages 075404,1-11
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Lancaster, Pa Editor
Language Wos 000240238800090 Publication Date 2006-08-03
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 738 Open Access
Notes Approved Most recent IF: 3.836; 2006 IF: 3.107
Call Number UA @ lucian @ c:irua:60807 Serial 1282
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Author (down) Partoens, B.; Peeters, F.M.
Title Magnetic field induced spin and isospin blockade in two vertically coupled quantum dots Type A1 Journal article
Year 2001 Publication Europhysics letters Abbreviated Journal Epl-Europhys Lett
Volume 56 Issue Pages 86-91
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Paris Editor
Language Wos 000171459800014 Publication Date 2003-12-23
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0295-5075;1286-4854; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 1.957 Times cited 25 Open Access
Notes Approved Most recent IF: 1.957; 2001 IF: 2.256
Call Number UA @ lucian @ c:irua:37306 Serial 1877
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Author (down) Partoens, B.; Peeters, F.M.
Title Molecule-type phases and Hund's rule in vertically coupled quantum dots Type A1 Journal article
Year 2000 Publication Physical review letters Abbreviated Journal Phys Rev Lett
Volume 84 Issue Pages 4433-4436
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication New York, N.Y. Editor
Language Wos 000086941600045 Publication Date 2002-07-27
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0031-9007;1079-7114; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 8.462 Times cited 99 Open Access
Notes Approved Most recent IF: 8.462; 2000 IF: 6.462
Call Number UA @ lucian @ c:irua:28519 Serial 2188
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Author (down) Partoens, B.; Peeters, F.M.
Title Normal and Dirac fermions in graphene multilayers: tight-binding description of the electronic structure Type A1 Journal article
Year 2007 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 75 Issue Pages 193402,1-3
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Lancaster, Pa Editor
Language Wos 000246890800021 Publication Date 2007-05-08
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 130 Open Access
Notes Approved Most recent IF: 3.836; 2007 IF: 3.172
Call Number UA @ lucian @ c:irua:69651 Serial 2366
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Author (down) Partoens, B.; Peeters, F.M.
Title The spin structure of two vertically coupled quantum dots Type A1 Journal article
Year 2000 Publication Physica. E: Low-dimensional systems and nanostructures Abbreviated Journal Physica E
Volume 6 Issue Pages 577-580
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract
Address
Corporate Author Thesis
Publisher North-Holland Place of Publication Amsterdam Editor
Language Wos 000085770600138 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 2 Open Access
Notes Approved Most recent IF: 2.221; 2000 IF: 0.878
Call Number UA @ lucian @ c:irua:28524 Serial 3100
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Author (down) 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)
Abstract
Address
Corporate Author Thesis
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 (down) Partoens, B.; Matulis, A.; Peeters, F.M.
Title Magnetoplasma excitations in vertically coupled quantum dot systems Type A1 Journal article
Year 1999 Publication Materials science forum Abbreviated Journal Mater Sci Forum
Volume 297/298 Issue Pages 225-228
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Lausanne Editor
Language Wos 000080081600043 Publication Date 0000-00-00
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0255-5476; 1662-9752 ISBN Additional Links UA library record; WoS full record;
Impact Factor Times cited Open Access
Notes Approved Most recent IF: NA
Call Number UA @ lucian @ c:irua:24176 Serial 1920
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Author (down) Partoens, B.; Matulis, A.; Peeters, F.M.
Title Magnetoplasma excitations of two vertically coupled dots Type A1 Journal article
Year 1998 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 57 Issue Pages 13039-13049
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Lancaster, Pa Editor
Language Wos 000073999400054 Publication Date 2002-07-27
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0163-1829;1095-3795; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.836 Times cited 15 Open Access
Notes Approved Most recent IF: 3.836; 1998 IF: NA
Call Number UA @ lucian @ c:irua:24166 Serial 1921
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Author (down) Partoens, B.; Matulis, A.; Peeters, F.M.
Title The two electron artificial molecule Type A1 Journal article
Year 1999 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 59 Issue Pages 1617-1620
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Lancaster, Pa Editor
Language Wos 000078291000018 Publication Date 2002-07-27
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0163-1829;1095-3795; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.836 Times cited 34 Open Access
Notes Approved Most recent IF: 3.836; 1999 IF: NA
Call Number UA @ lucian @ c:irua:24160 Serial 3779
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Author (down) Partoens, B.; Deo, P.S.
Title Structure and spectrum of classical two-dimensional clusters with a logarithmic interaction potential Type A1 Journal article
Year 2004 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 69 Issue Pages 245415,1-5
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Lancaster, Pa Editor
Language Wos 000222531800087 Publication Date 2004-06-29
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1098-0121;1550-235X; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.836 Times cited 12 Open Access
Notes Approved Most recent IF: 3.836; 2004 IF: 3.075
Call Number UA @ lucian @ c:irua:62433 Serial 3296
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Author (down) 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
Address
Corporate Author Thesis
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 (down) Park, K.; De Beule, C.; Partoens, B.
Title The ageing effect in topological insulators : evolution of the surface electronic structure of Bi2Se3 upon K adsorption Type A1 Journal article
Year 2013 Publication New journal of physics Abbreviated Journal New J Phys
Volume 15 Issue Pages 113031-16
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Topological insulators (TIs) have attracted a lot of interest in recent years due to their topologically protected surface states, as well as exotic proximity-induced phenomena and device applications for TI heterostructures. Since the first experimental studies of TIs, angle-resolved photoemission spectra (ARPES) showed that the electronic structure of the topological surface states significantly changes as a function of time after cleavage. The origin and underlying mechanism of this ageing effect are still under debate, despite its importance. Here we investigate the evolution of the surface Dirac cone for Bi2Se3 films upon asymmetric potassium (K) adsorption, using density-functional theory and a tight-binding model. We find that the K adatoms induce short-ranged downward band bending within 2-3 nm from the surface, due to charge transfer from the adatoms to the TI. These findings are in contrast to earlier proposals in the literature, that propose a long-ranged downward band bending up to 15 nm from the surface. Furthermore, as the charge transfer increases, we find that a new Dirac cone, localized slightly deeper into the TI than the original one, appears at the K-adsorbed surface, originating from strong Rashba-split conduction-band states. Our results suggest possible reinterpretations of experiments because the new Dirac cone might have been observed in ARPES measurements instead of the original one that appears immediately after cleavage. Our findings are consistent with ARPES data and provide insight into building TI-heterostructure devices by varying the band-bending potential or film thickness.
Address
Corporate Author Thesis
Publisher Place of Publication Bristol Editor
Language Wos 000326876100006 Publication Date 2013-11-13
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1367-2630; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.786 Times cited 45 Open Access
Notes ; KP was supported by National Science Foundation grant numbers DMR-0804665 and DMR-1206354 and SDSC Trestles under DMR060009N. CDB was supported by the Research Foundation Flanders (FWO). ; Approved Most recent IF: 3.786; 2013 IF: 3.671
Call Number UA @ lucian @ c:irua:112707 Serial 84
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Author (down) Nowak, M.P.; Szafran, B.; Peeters, F.M.; Partoens, B.; Pasek, W.J.
Title Tuning of the spin-orbit interaction in a quantum dot by an in-plane magnetic field Type A1 Journal article
Year 2011 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 83 Issue 24 Pages 245324-245324,12
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Using an exact-diagonalization approach we show that one- and two-electron InAs quantum dots exhibit an avoided crossing in the energy spectra that is induced by the spin-orbit coupling in the presence of an in-plane external magnetic field. The width of the avoided crossings depends strongly on the orientation of the magnetic field, which reveals the intrinsic anisotropy of the spin-orbit-coupling interactions. We find that for specific orientations of the magnetic field avoided crossings vanish. A value of this orientation can be used to extract the ratio of the strength of Rashba and Dresselhaus interactions. The spin-orbit anisotropy effects for various geometries and orientations of the confinement potential are discussed. Our analysis explains the physics behind the recent measurements performed on a gated self-assembled quantum dot [ S. Takahashi et al. Phys. Rev. Lett. 104 246801 (2010)].
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000292254000005 Publication Date 2011-06-30
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 27 Open Access
Notes ; The authors thank S. Takahashi for helpful discussions. This work was supported by the “Krakow Interdisciplinary PhD Project in Nanoscience and Advanced Nanostructures” operated within the Foundation for Polish Science MPD Programme co-financed by the EU European Regional Development Fund, the Project No. N N202103938 supported by the Ministry of Science an Higher Education (MNiSW) for 2010-2013, and the Belgian Science Policy (IAP). W. J. P. has been partially supported by the EU Human Capital Operation Program, Polish Project No. POKL.04.0101-00-434/08-00. Calculations were performed in ACK-CYFRONET-AGH on the RackServer Zeus. ; Approved Most recent IF: 3.836; 2011 IF: 3.691
Call Number UA @ lucian @ c:irua:90923 Serial 3755
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Author (down) Nikolaev, A.V.; Lamoen, D.; Partoens, B.
Title Extension of the basis set of linearized augmented plane wave (LAPW) method by using supplemented tight binding basis functions Type A1 Journal article
Year 2016 Publication The journal of chemical physics Abbreviated Journal J Chem Phys
Volume 145 Issue 145 Pages 014101
Keywords A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
Abstract In order to increase the accuracy of the linearized augmented plane wave (LAPW) method, we present a new approach where the plane wave basis function is augmented by two different atomic radial components constructed at two different linearization energies corresponding to two different electron bands (or energy windows). We demonstrate that this case can be reduced to the standard treatment within the LAPW paradigm where the usual basis set is enriched by the basis functions of the tight binding type, which go to zero with zero derivative at the sphere boundary. We show that the task is closely related with the problem of extended core states which is currently solved by applying the LAPW method with local orbitals (LAPW+LO). In comparison with LAPW+LO, the number of supplemented basis functions in our approach is doubled, which opens up a new channel for the extension of the LAPW and LAPW+LO basis sets. The appearance of new supplemented basis functions absent in the LAPW+LO treatment is closely related with the existence of the ul-component in the canonical LAPW method. We discuss properties of additional tight binding basis functions and apply the extended basis set for computation of electron energy bands of lanthanum (face and body centered structures) and hexagonal close packed lattice of cadmium. We demonstrate that the new treatment gives lower total energies in comparison with both canonical LAPW and LAPW+LO, with the energy difference more pronounced for intermediate and poor LAPW basis sets.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000379584700003 Publication Date 2016-07-05
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0021-9606 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.965 Times cited 11 Open Access
Notes A.V.N. acknowledges useful discussions with B. Verberck, E. V. Tkalya, and A. V. Bibikov. Approved Most recent IF: 2.965
Call Number c:irua:134290 Serial 4099
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Author (down) Nelissen, K.; Partoens, B.; van den Broeck, C.
Title Work and dissipation in 2D clusters Type A1 Journal article
Year 2009 Publication Europhysics letters Abbreviated Journal Epl-Europhys Lett
Volume 88 Issue 3 Pages 30001-30001,6
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract We show by extensive numerical simulations, that far-from-equilibrium experiments on dusty plasmas and on dipole particles in a circular cavity are good candidates for the verification of the Jarzynski equality, the Crooks relation and, to a lesser extent, of the recently obtained microscopic expression for the dissipated work.
Address
Corporate Author Thesis
Publisher Place of Publication Paris Editor
Language Wos 000271961400001 Publication Date 2009-11-05
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0295-5075;1286-4854; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 1.957 Times cited 2 Open Access
Notes Approved Most recent IF: 1.957; 2009 IF: 2.893
Call Number UA @ lucian @ c:irua:86925 Serial 3922
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Author (down) Nelissen, K.; Partoens, B.; Schweigert, I.; Peeters, F.M.
Title Induced order and re-entrant melting in classical two-dimensional binary clusters Type A1 Journal article
Year 2006 Publication Europhysics letters Abbreviated Journal Epl-Europhys Lett
Volume 74 Issue 6 Pages 1046-1052
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Paris Editor
Language Wos 000238029600017 Publication Date 2006-05-24
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0295-5075;1286-4854; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 1.957 Times cited 17 Open Access
Notes Approved Most recent IF: 1.957; 2006 IF: 2.229
Call Number UA @ lucian @ c:irua:59453 Serial 1602
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Author (down) Nelissen, K.; Partoens, B.; Peeters, F.M.
Title Bubble, stripe, and ring phases in a two-dimensional cluster with competing interactions 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 066204,1-11
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Lancaster, Pa Editor
Language Wos 000230275000049 Publication Date 2005-06-06
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 30 Open Access
Notes Approved Most recent IF: 2.366; 2005 IF: 2.418
Call Number UA @ lucian @ c:irua:62446 Serial 258
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Author (down) Nelissen, K.; Partoens, B.; Peeters, F.M.
Title Dynamics of topological defects and the effects of the cooling rate on finite-size two-dimensional screened Coulomb clusters Type A1 Journal article
Year 2007 Publication Europhysics letters Abbreviated Journal Epl-Europhys Lett
Volume 79 Issue 6 Pages 66001,1-5
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Paris Editor
Language Wos 000250409500013 Publication Date 2007-08-08
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0295-5075;1286-4854; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 1.957 Times cited 9 Open Access
Notes Approved Most recent IF: 1.957; 2007 IF: 2.206
Call Number UA @ lucian @ c:irua:66690 Serial 785
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Author (down) Nelissen, K.; Partoens, B.; Peeters, F.M.
Title Influence of a defect particle on the structure of a classical two-dimensional cluster Type A1 Journal article
Year 2004 Publication Physical review : E : statistical physics, plasmas, fluids, and related interdisciplinary topics Abbreviated Journal Phys Rev E
Volume 69 Issue Pages 046605,1-6
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Lancaster, Pa Editor
Language Wos 000221253000064 Publication Date 2004-04-16
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 27 Open Access
Notes Approved Most recent IF: 2.366; 2004 IF: NA
Call Number UA @ lucian @ c:irua:62443 Serial 1611
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Author (down) Nelissen, K.; Partoens, B.; Peeters, F.M.
Title Influence of an ellipsoid on the angular order in a two-dimensional cluster Type A1 Journal article
Year 2011 Publication Physical review : E : statistical physics, plasmas, fluids, and related interdisciplinary topics Abbreviated Journal Phys Rev E
Volume 84 Issue 3 Pages 031405,1-031405,6
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract The influence of an ellipsoid on the angular order of two-dimensional classical clusters is investigated through Brownian dynamics simulations. We found the following: (1) The presence of an ellipsoid does not influence the start of the angular melting, but reduces the rate at which the inner rings can rotate with respect to each other. (2) Even a small eccentricity of the ellipsoid leads to a stabilization of the angular order of the system. (3) Depending on the position of the ellipsoid in the cluster, a reentrant behavior in the angular order is observed before full radial melting of the cluster sets in. (4) The ellipsoid can lead to a two-step angular melting process: First, the rotation of the inner rings with respect to each other is hindered by the ellipsoid, but on further increasing the kinetic energy of the system, the ellipsoid just starts to behave as a spherical particle with different mobility. The effect of an ellipsoid on the molten system does not depend crucially on the interparticle interaction, but a softer parabolic confinement reduces the angular stabilization.
Address
Corporate Author Thesis
Publisher Place of Publication Lancaster, Pa Editor
Language Wos 000296495000007 Publication Date 2011-09-20
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
Impact Factor 2.366 Times cited Open Access
Notes ; This work was supported by the Flemish Science Foundation (FWO-Vl) and CNPq. ; Approved Most recent IF: 2.366; 2011 IF: 2.255
Call Number UA @ lucian @ c:irua:93612 Serial 1615
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Author (down) Nelissen, K.; Matulis, A.; Partoens, B.; Kong, M.; Peeters, F.M.
Title Spectrum of classical two-dimensional Coulomb clusters Type A1 Journal article
Year 2006 Publication Physical review : E : statistical physics, plasmas, fluids, and related interdisciplinary topics Abbreviated Journal Phys Rev E
Volume 73 Issue 1 Pages 016607,1-7
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Lancaster, Pa Editor
Language Wos 000235008800095 Publication Date 2006-01-17
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 33 Open Access
Notes Approved Most recent IF: 2.366; 2006 IF: 2.438
Call Number UA @ lucian @ c:irua:56611 Serial 3075
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Author (down) Momot, A.; Amini, M.N.; Reekmans, G.; Lamoen, D.; Partoens, B.; Slocombe, D.R.; Elen, K.; Adriaensens, P.; Hardy, A.; Van Bael, M.K.
Title A novel explanation for the increased conductivity in annealed Al-doped ZnO: an insight into migration of aluminum and displacement of zinc Type A1 Journal article
Year 2017 Publication Physical chemistry, chemical physics Abbreviated Journal Phys Chem Chem Phys
Volume 19 Issue 40 Pages 27866-27877
Keywords A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract A combined experimental and first-principles study is performed to study the origin of conductivity in

ZnO:Al nanoparticles synthesized under controlled conditions via a reflux route using benzylamine as a

solvent. The experimental characterization of the samples by Raman, nuclear magnetic resonance (NMR)

and conductivity measurements indicates that upon annealing in nitrogen, the Al atoms at interstitial

positions migrate to the substitutional positions, creating at the same time Zn interstitials. We provide

evidence for the fact that the formed complex of AlZn and Zni corresponds to the origin of the Knight

shifted peak (KS) we observe in 27Al NMR. As far as we know, the role of this complex has not been

discussed in the literature to date. However, our first-principles calculations show that such a complex is

indeed energetically favoured over the isolated Al interstitial positions. In our calculations we also

address the charge state of the Al interstitials. Further, Zn interstitials can migrate from Al_Zn and possibly

also form Zn clusters, leading to the observed increased conductivity.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000413290500073 Publication Date 2017-10-09
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1463-9076 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 4.123 Times cited 26 Open Access OpenAccess
Notes We want to thank the Interuniversity Attraction Poles Programme (P7/05) initiated by the Belgian Science Policy Office (BELSPO) for the financial support. We also acknowledge the Research Foundation Flanders (FWO-Vlaanderen) for support via the MULTIMAR WOG project and under project No. G018914. The computational parts were carried out using the HPC infrastructure at the University of Antwerp (CalcUA), a division of the Flemish Supercomputer Center VSC, supported financially by the Hercules foundation and the Flemish Government (EWI Department). Approved Most recent IF: 4.123
Call Number EMAT @ emat @c:irua:146878 Serial 4760
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Author (down) Mlinar, V.; Tadić, M.; Partoens, B.; Peeters, F.M.
Title Nonsymmetrized Hamiltonian for semiconducting nanostructures in a magnetic field Type A1 Journal article
Year 2005 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 71 Issue Pages 205305,1-12
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Lancaster, Pa Editor
Language Wos 000230244300054 Publication Date 2005-05-05
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 37 Open Access
Notes Approved Most recent IF: 3.836; 2005 IF: 3.185
Call Number UA @ lucian @ c:irua:62436 Serial 2363
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