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	Author	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
Permanent link to this record



	Author	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	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
Permanent link to this record



	Author	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	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
Permanent link to this record



	Author	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	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	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	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
Permanent link to this record



	Author	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	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	Payette, C.; Austing, D.G.; Yu, G.; Gupta, J.A.; Nair, S.V.; Partoens, B.; Amaha, S.; Tarucha, S.
	Title	Branch current behavior at two level anti-crossings in vertical quantum dot single-particle spectra			Type	A1 Journal article
	Year	2010	Publication	AIP conference proceedings	Abbreviated Journal
	Volume	1199	Issue		Pages	271-272
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	We study single-electron-elastic-resonant-tunneling through two weakly coupled vertical quantum dots and investigate the branch current behavior at anti-crossings between two single-particle energy levels in the constituent dot spectra that are induced to approach each other by application of an out-of-dot-plane magnetic field. We observe both the familiar case of monotonic transfer of the resonant current strengths between the two branches as well as the less familiar case of concurrent enhancement and suppression (ideally complete cancellation) of the resonant current in the two branches. These two situations can be explained in terms of a simple coherent tunneling model. ©2009 American Institute of Physics
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	New York	Editor
	Language		Wos	000281590800127	Publication Date	2010-01-15
	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:86923			Serial	254
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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)
	Abstract
	Address
	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	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.
	Address
	Corporate Author				Thesis
	Publisher	American Institute of Physics	Place of Publication	New York, N.Y.	Editor
	Language		Wos	000266674300024	Publication Date	2009-06-01
	Series Editor		Series Title		Abbreviated Series Title
	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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	Author	Payette, C.; Yu, G.; Gupta, J.A.; Austing, D.G.; Nair, S.V.; Partoens, B.; Amaha, S.; Tarucha, S.
	Title	Coherent three-level mixing in an electronic quantum dot			Type	A1 Journal article
	Year	2009	Publication	Physical review letters	Abbreviated Journal	Phys Rev Lett
	Volume	102	Issue	2	Pages	026808,1-026808,4
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	We observe magnetic-field-induced level mixing and quantum superposition phenomena between three approaching single-particle states in a quantum dot probed via the ground state of an adjacent quantum dot by single-electron resonant tunneling. The mixing is attributed to anisotropy and anharmonicity in realistic dot confining potentials. The pronounced anticrossing and transfer of strengths (both enhancement and suppression) between resonances can be understood with a simple coherent level mixing model. Superposition can lead to the formation of a dark state by complete cancellation of an otherwise strong resonance, an effect resembling coherent population trapping in a three-level-system of quantum and atom optics.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	New York, N.Y.	Editor
	Language		Wos	000262535900060	Publication Date	2009-01-16
	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	26	Open Access
	Notes				Approved	Most recent IF: 8.462; 2009 IF: 7.328
	Call Number	UA @ lucian @ c:irua:76019			Serial	382
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	Author	Peelaers, H.; Durgun, E.; Partoens, B.; Bilc, D.I.; Ghosez, P.; Van de Walle, C.G.; Peeters, F.M.
	Title	Ab initio study of hydrogenic effective mass impurities in Si nanowires			Type	A1 Journal article
	Year	2017	Publication	Journal of physics : condensed matter	Abbreviated Journal	J Phys-Condens Mat
	Volume	29	Issue	29	Pages	095303
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The effect of B and P dopants on the band structure of Si nanowires is studied using electronic structure calculations based on density functional theory. At low concentrations a dispersionless band is formed, clearly distinguishable from the valence and conduction bands. Although this band is evidently induced by the dopant impurity, it turns out to have purely Si character. These results can be rigorously analyzed in the framework of effective mass theory. In the process we resolve some common misconceptions about the physics of hydrogenic shallow impurities, which can be more clearly elucidated in the case of nanowires than would be possible for bulk Si. We also show the importance of correctly describing the effect of dielectric confinement, which is not included in traditional electronic structure calculations, by comparing the obtained results with those of G(0)W(0) calculations.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	London	Editor
	Language		Wos	000395103900002	Publication Date	2017-01-06
	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	1	Open Access
	Notes	; This work was supported by the Flemish Science Foundation (FWO-Vl), the NSF MRSEC Program under award No. DMR11-21053, and the Army Research Office (W911NF-13-1-0380). DIB acknowledges financial support from the grant of the Romanian National Authority for Scientific Research, CNCS UEFISCDI, project No. PN-II-RU-TE-2011-3-0085. Ph G acknowledges a research professorship of the Francqui foundation and financial support of the ARC project AIMED and FNRS project HiT4FiT. This research used resources of the Ceci HPC Center funded by F R S-FNRS (Grant No. 2.5020.1) and of the National Energy Research Scientific Computing Center, a DOE Office of Science User Facility supported by the Office of Science of the US Department of Energy under Contract No. DE-AC02-05CH11231. ;			Approved	Most recent IF: 2.649
	Call Number	UA @ lucian @ c:irua:142447			Serial	4584
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	Author	Peelaers, H.; Hernández-Nieves, A.D.; Leenaerts, O.; Partoens, B.; Peeters, F.M.
	Title	Vibrational properties of graphene fluoride and graphane			Type	A1 Journal article
	Year	2011	Publication	Applied physics letters	Abbreviated Journal	Appl Phys Lett
	Volume	98	Issue	5	Pages	051914
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The vibrational properties of graphene fluoride and graphane are studied using ab initio calculations. We find that both sp(3) bonded derivatives of graphene have different phonon dispersion relations and phonon densities of states as expected from the different masses associated with the attached atoms of fluorine and hydrogen, respectively. These differences manifest themselves in the predicted temperature behavior of the constant-volume specific heat of both compounds. (C) 2011 American Institute of Physics. [doi:10.1063/1.3551712]
	Address
	Corporate Author				Thesis
	Publisher	American Institute of Physics	Place of Publication	New York, N.Y.	Editor
	Language		Wos	000286988400027	Publication Date	2011-02-02
	Series Editor		Series Title		Abbreviated Series Title
	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	66	Open Access
	Notes	; This work was supported by the Flemish Science Foundation (FWO-V1), the Belgian Science Policy (IAP), and the collaborative project FWO-MINCyT (Contract No. FW /08/01). A.D.H.-N. is also supported by ANPCyT (under Grant No. PICT2008-2236) ;			Approved	Most recent IF: 3.411; 2011 IF: 3.844
	Call Number	UA @ lucian @ c:irua:105604			Serial	3844
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	Author	Peelaers, H.; Partoens, B.; Giantomassi, M.; Rangel, T.; Goossens, E.; Rignanese, G.-M.; Gonze, X.; Peeters, F.M.
	Title	Convergence of quasiparticle band structures of Si and Ge nanowires in the GW approximation and the validity of scissor shifts			Type	A1 Journal article
	Year	2011	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	83	Issue	4	Pages	045306-045306,6
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Starting from fully converged density-functional theory calculations, the quasiparticle corrections are calculated for different sized Si and Ge nanowires using the GW approximation. The effectiveness of recently developed techniques in speeding up the convergence of the quasiparticle calculations is demonstrated. The complete quasiparticle band structures are also obtained using an interpolation technique based on maximallylocalized Wannier functions. From the quasiparticle results, we assess the correctness of the commonly applied scissor-shift correction. Dispersion changes are observed, which are also reflected in changes in the effective band masses calculated taking into account quasiparticle corrections.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000286771400004	Publication Date	2011-01-21
	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	18	Open Access
	Notes	; We are grateful to Yann Pouillon for valuable technical support with the build system of ABINIT, related to the WANNIER90 library. This work was supported by the Flemish Science Foundation (FWO-Vl) and by the Interuniversity Attraction Poles Program (P6/42)-Belgian State-Belgian Science Policy. X. G. and G.-M. R. acknowledge funding from the EU's 7th Framework Programme through the ETSF I3 e-Infrastructure project (Grant No. 211956), the Communaute francaise de Belgique through the Action de Recherche Concertee 07/12-003 “Nanosystemes hybrides metal-organiques,” and the Wallon Region Project No. 816849 “ European Theoretical Spectroscopy Facility” (WALL ETSF). M. G. acknowledges funding from the FRFC Project No. 2.4.589.09.F. ;			Approved	Most recent IF: 3.836; 2011 IF: 3.691
	Call Number	UA @ lucian @ c:irua:86905			Serial	510
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	Author	Peelaers, H.; Partoens, B.; Peeters, F.M.
	Title	Electronic and dynamical properties of Si/Ge core-shell nanowires			Type	A1 Journal article
	Year	2010	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	82	Issue	11	Pages	113411-113411,4
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Full ab initio techniques are applied to study the electronic and dynamical properties of free standing, hydrogen-passivated Si/Ge core-shell nanowires oriented along the [110] direction. All studied wires exhibit a direct band gap and are found to be structurally stable. The different contributions of the core and shell atoms to the phonon spectra are identified. The acoustic phonon velocities and the frequencies of some typical optical modes are compared with those of pure Si and Ge nanowires. These depend either on the concentration or on the type of core material. Optical modes are hardened and longitudinal acoustic velocities are softened with decreasing wire diameter.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000282270000001	Publication Date	2010-09-29
	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	13	Open Access
	Notes	; This work was supported by the Flemish Science Foundation (FWO-Vl), the Belgian Science Policy (IAP), and NOI-BOF (University of Antwerp). ;			Approved	Most recent IF: 3.836; 2010 IF: 3.774
	Call Number	UA @ lucian @ c:irua:85421			Serial	995
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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)
	Abstract
	Address
	Corporate Author				Thesis
	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	Peelaers, H.; Partoens, B.; Peeters, F.M.
	Title	Formation and segregation energies of B and P doped and BP codoped silicon nanowires			Type	A1 Journal article
	Year	2006	Publication	Nano letters	Abbreviated Journal	Nano Lett
	Volume	6	Issue	12	Pages	2781-2784
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Washington	Editor
	Language		Wos	000242786500026	Publication Date	2006-11-02
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1530-6984;1530-6992;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	12.712	Times cited	94	Open Access
	Notes				Approved	Most recent IF: 12.712; 2006 IF: 9.960
	Call Number	UA @ lucian @ c:irua:62381			Serial	1248
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	Author	Peelaers, H.; Partoens, B.; Peeters, F.M.
	Title	Free-standing Si and Ge, and Ge/Si core-shell semiconductor nanowires			Type	A1 Journal article
	Year	2012	Publication	Acta physica Polonica: A: general physics, solid state physics, applied physics T2 – WELCOME Scientific Meeting on Hybrid Nanostructures, AUG 28-31, 2011, Torun, POLAND	Abbreviated Journal	Acta Phys Pol A
	Volume	122	Issue	2	Pages	294-298
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The properties of free-standing silicon and germanium nanowires oriented along the [110] direction are studied using different first principles methods. We show the corrections due to quasi-particles to the band structures obtained using the local-density approximation. The formation energies of B and P doped nanowires are calculated, both in the absence and presence of dangling bond defects and we link these to experimental results. Furthermore, we report on the phonon properties of pure Si and Ge nanowires, as well as Ge/Si core-shell nanowires, and discuss the differences between them.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Warszawa	Editor
	Language		Wos		Publication Date	0000-00-00
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0587-4246	ISBN		Additional Links	UA library record; WoS full record;
	Impact Factor	0.469	Times cited		Open Access
	Notes				Approved	Most recent IF: 0.469; 2012 IF: 0.531
	Call Number	UA @ lucian @ c:irua:101896			Serial	1277
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	Author	Peelaers, H.; Partoens, B.; Peeters, F.M.
	Title	Phonon band structure of Si nanowires: a stability analysis			Type	A1 Journal article
	Year	2009	Publication	Nano letters	Abbreviated Journal	Nano Lett
	Volume	9	Issue	1	Pages	107-111
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	We present full ab initio calculations of the phonon band structure of thin Si nanowires oriented along the [110] direction. Using these phonon dispersion relations, we investigate the structural stability of these wires. We found that all studied wires were stable also when doped with either B or P, if the unit cell was taken sufficiently large along the wire axis. The evolution of the phonon dispersion relations and of the sound velocities with respect to the wire diameters is discussed. Softening is observed for acoustic modes and hardening for optical phonon modes with increasing wire diameters.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Washington	Editor
	Language		Wos	000262519100020	Publication Date	2008-12-03
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1530-6984;1530-6992;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	12.712	Times cited	51	Open Access
	Notes				Approved	Most recent IF: 12.712; 2009 IF: 9.991
	Call Number	UA @ lucian @ c:irua:76022			Serial	2601
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	Author	Peelaers, H.; Partoens, B.; Peeters, F.M.
	Title	Phonon band structures of Si nanowires			Type	A1 Journal article
	Year	2009	Publication	AIP conference proceedings	Abbreviated Journal
	Volume	1199	Issue		Pages	323-324
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	We present full ab initio calculations of the phonon band structure of thin Si nanowires oriented along the [110] direction. Using these phonon dispersion relations we investigate the structural stability of these wires. We found that all studied wires were stable also when doped with either B or P, if the unit cell was taken sufficiently large along the wire axis. The evolution of the phonon dispersion relations and of the sound velocities with respect to the wire diameters is discussed. Softening is observed for acoustic modes and hardening for optical phonon modes with increasing wire diameters.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	New York	Editor
	Language		Wos	000281590800153	Publication Date	2010-01-15
	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:84891			Serial	2602
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	Author	Peelaers, H.; Partoens, B.; Peeters, F.M.
	Title	Phonons in Ge nanowires			Type	A1 Journal article
	Year	2009	Publication	Applied physics letters	Abbreviated Journal	Appl Phys Lett
	Volume	95	Issue	12	Pages	122110,1-122110,3
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The phonon spectra of thin freestanding, hydrogen passivated, Ge nanowires are calculated by ab initio techniques. The effect of confinement on the phonon modes as caused by the small diameters of the wires is investigated. Confinement causes a hardening of the optical modes and a softening of the longitudinal acoustic modes. The stability of the nanowires, undoped or doped with B or P atoms, is investigated using the obtained phonon spectra. All considered wires were stable, except for highly doped, very thin nanowires.
	Address
	Corporate Author				Thesis
	Publisher	American Institute of Physics	Place of Publication	New York, N.Y.	Editor
	Language		Wos	000270243800035	Publication Date	2009-09-25
	Series Editor		Series Title		Abbreviated Series Title
	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	12	Open Access
	Notes				Approved	Most recent IF: 3.411; 2009 IF: 3.554
	Call Number	UA @ lucian @ c:irua:79307			Serial	2606
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	Author	Peelaers, H.; Partoens, B.; Peeters, F.M.
	Title	Properties of B and P doped Ge nanowires			Type	A1 Journal article
	Year	2007	Publication	Applied physics letters	Abbreviated Journal	Appl Phys Lett
	Volume	90	Issue		Pages	263103,1-3
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher	American Institute of Physics	Place of Publication	New York, N.Y.	Editor
	Language		Wos	000247625500068	Publication Date	2007-06-25
	Series Editor		Series Title		Abbreviated Series Title
	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	35	Open Access
	Notes				Approved	Most recent IF: 3.411; 2007 IF: 3.596
	Call Number	UA @ lucian @ c:irua:69642			Serial	2728
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	Author	Peelaers, H.; Partoens, B.; Tatyanenko, D.V.; Peeters, F.M.
	Title	Dynamics of scattering on a classical two-dimensional artificial atom			Type	A1 Journal article
	Year	2007	Publication	Physical review : E : statistical physics, plasmas, fluids, and related interdisciplinary topics	Abbreviated Journal	Phys Rev E
	Volume	75	Issue	3	Pages	036606,1-8
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	A classical two-dimensional (2D) model for an artificial atom is used to make a numerical exact study of elastic and nonelastic scattering. Interesting differences in the scattering angle distribution between this model and the well-known Rutherford scattering are found in the small energy and/or small impact parameter scattering regime. For scattering off a classical 2D hydrogen atom different phenomena such as ionization, exchange of particles, and inelastic scattering can occur. A scattering regime diagram is constructed as function of the impact parameter (b) and the initial velocity (v) of the incoming particle. In a small regime of the (b,v) space the system exhibits chaos, which is studied in more detail. Analytic expressions for the scattering angle are given in the high impact parameter asymptotic limit.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Lancaster, Pa	Editor
	Language		Wos	000245324700062	Publication Date	2007-03-14
	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	1	Open Access
	Notes				Approved	Most recent IF: 2.366; 2007 IF: 2.483
	Call Number	UA @ lucian @ c:irua:64290			Serial	782
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	Author	Peeters, F.M.; Janssens, K.L.; Partoens, B.
	Title	Excitons in single and vertically coupled type II quantum dots in high magnetic fields			Type	H1 Book chapter
	Year	2003	Publication		Abbreviated Journal
	Volume		Issue		Pages	117
	Keywords	H1 Book chapter; Condensed Matter Theory (CMT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	s.l.	Editor
	Language		Wos		Publication Date	0000-00-00
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		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:62451			Serial	1129
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	Author	Peeters, F.M.; Kong, M.; Partoens, B.
	Title	Geometry induced defects in a confined Wigner lattice			Type	P1 Proceeding
	Year	2002	Publication		Abbreviated Journal
	Volume		Issue		Pages	192-195
	Keywords	P1 Proceeding; Condensed Matter Theory (CMT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	s.l.	Editor
	Language		Wos		Publication Date	0000-00-00
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN		ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor		Times cited		Open Access
	Notes				Approved	Most recent IF: NA
	Call Number	UA @ lucian @ c:irua:62449			Serial	1333
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	Author	Peeters, F.M.; Partoens, B.; Kong, M.
	Title	The classical electron gas in artificial structures			Type	P3 Proceeding
	Year	2004	Publication		Abbreviated Journal
	Volume		Issue		Pages	235-250
	Keywords	P3 Proceeding; Condensed Matter Theory (CMT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher	IOS Press	Place of Publication	Amsterdam	Editor
	Language		Wos		Publication Date	0000-00-00
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN		ISBN		Additional Links	UA library record
	Impact Factor		Times cited		Open Access
	Notes				Approved	Most recent IF: NA
	Call Number	UA @ lucian @ c:irua:62457			Serial	365
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