NANOlab Center of Excellence literature database -- Query Results

	NANOlab Center of Excellence literature database Home \| Show All \| Simple Search \| Advanced Search	Login Quick Search: Field: contains: ...
	151–180 of 251 records found matching your query (RSS):

Select All Deselect All

<< 1 2 3 4 5 6 7 8 9 >>

List View

Citations

Details

	Records
	Author	Avetisyan, A.A.; Partoens, B.; Peeters, F.M.
	Title	Electric field tuning of the band gap in graphene multilayers			Type	A1 Journal article
	Year	2009	Publication	Physical review : B : solid state	Abbreviated Journal	Phys Rev B
	Volume	79	Issue	3	Pages	035421,1-035421,7
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	A perpendicular electric field applied to multilayers of graphene modifies the electronic structure near the K point and may induce an energy gap in the electronic spectrum. This gap is tunable by the gate voltage and its size depends on the number of layers. We use a tight-binding approach to calculate the band structure and include a self-consistent calculation in order to obtain the density of charge carriers. Results are presented for systems consisting of three and four layers of graphene. The effect of the circular asymmetry of the band structure on the gap is critically examined.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Lancaster, Pa	Editor
	Language		Wos	000262978200119	Publication Date	2009-01-30
	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	106	Open Access
	Notes				Approved	Most recent IF: 3.836; 2009 IF: 3.475
	Call Number	UA @ lucian @ c:irua:75984			Serial	887
Permanent link to this record



	Author	Leenaerts, O.; Partoens, B.; Peeters, F.M.
	Title	Hydrogenation of bilayer graphene and the formation of bilayer graphane from first principles			Type	A1 Journal article
	Year	2009	Publication	Physical review : B : solid state	Abbreviated Journal	Phys Rev B
	Volume	80	Issue	24	Pages	245422,1-245422,6
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	We performed ab initio density-functional theory calculations to investigate the process of hydrogenation of a bilayer of graphene. 50% hydrogen coverage is possible in case that the hydrogen atoms are allowed to adsorb on both sides of the bilayer. In this case interlayer chemical bonding occurs which stabilizes the structure. At maximum coverage, a bilayer of graphane is formed which has properties that are similar to those of a single layer of graphane.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Lancaster, Pa	Editor
	Language		Wos	000273229200126	Publication Date	2009-12-21
	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	113	Open Access
	Notes				Approved	Most recent IF: 3.836; 2009 IF: 3.475
	Call Number	UA @ lucian @ c:irua:80578			Serial	1535
Permanent link to this record



	Author	Leenaerts, O.; Partoens, B.; Peeters, F.M.
	Title	Water on graphene: hydrophobicity and dipole moment using density functional theory			Type	A1 Journal article
	Year	2009	Publication	Physical review : B : solid state	Abbreviated Journal	Phys Rev B
	Volume	79	Issue	23	Pages	235440,1-235440,5
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	We apply density-functional theory to study the adsorption of water clusters on the surface of a graphene sheet and find i) graphene is highly hydrophobic and ii) adsorbed water has very little effect on the electronic structure of graphene. A single water cluster on graphene has a very small average dipole moment which is in contrast with an ice layer that exhibits a strong dipole moment.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Lancaster, Pa	Editor
	Language		Wos	000267699500147	Publication Date	2009-06-29
	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	292	Open Access
	Notes				Approved	Most recent IF: 3.836; 2009 IF: 3.475
	Call Number	UA @ lucian @ c:irua:77693			Serial	3904
Permanent link to this record



	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
Permanent link to this record



	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
Permanent link to this record



	Author	Hernández-Nieves, A.D.; Partoens, B.; Peeters, F.M.
	Title	Electronic and magnetic properties of superlattices of graphene/graphane nanoribbons with different edge hydrogenation			Type	A1 Journal article
	Year	2010	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	82	Issue	16	Pages	165412-165412,9
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Zigzag graphene nanoribbons patterned on graphane are studied using spin-polarized ab initio calculations. We found that the electronic and magnetic properties of the graphene/graphane superlattice strongly depends on the degree of hydrogenation at the interfaces between the two materials. When both zigzag interfaces are fully hydrogenated, the superlattice behaves like a freestanding zigzag graphene nanoribbon, and the magnetic ground state is antiferromagnetic. When one of the interfaces is half hydrogenated, the magnetic ground state becomes ferromagnetic, and the system is very close to being a half metal with possible spintronics applications whereas the magnetic ground state of the superlattice with both interfaces half hydrogenated is again antiferromagnetic. In this last case, both edges of the graphane nanoribbon also contribute to the total magnetization of the system. All the spin-polarized ground states are semiconducting, independent of the degree of hydrogenation of the interfaces. The ab initio results are supplemented by a simple tight-binding analysis that captures the main qualitative features. Our ab initio results show that patterned hydrogenation of graphene is a promising way to obtain stable graphene nanoribbons with interesting technological applications.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000282569500011	Publication Date	2010-10-07
	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	46	Open Access
	Notes	; This work was supported by the Flemish Science Foundation (FWO-VI), the Belgian Science Policy (IAP), and the collaborative project FWO-MINCyT (FW/08/01). A. D. H. acknowledges also support from ANPCyT (under Grant No. PICT2008-2236) ;			Approved	Most recent IF: 3.836; 2010 IF: 3.774
	Call Number	UA @ lucian @ c:irua:85030			Serial	996
Permanent link to this record



	Author	Kishore, V.V.R.; Partoens, B.; Peeters, F.M.
	Title	Electronic structure and optical absorption of GaAs/Al_xGa_1-xAs and Al_xGa_1-xAs/GaAs 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	23	Pages	235425-235425,9
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The electronic structure of GaAs/AlxGa1−xAs and AlxGa1−xAs/GaAs core-shell nanowires grown in the [001] direction is studied. The k⋅p method with the 6×6 Kohn-Lüttinger Hamiltonian, taking into account the split-off band is used. The variation in the energy level dispersion, the spinor contribution to the ground state and the optical interband absorption are studied. For some range of parameters the top of the valence band exhibits a camelback structure which results in an extra peak in the optical absorption.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000286769100008	Publication Date	2010-12-14
	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	23	Open Access
	Notes	; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Belgian Science Policy (IAP). ;			Approved	Most recent IF: 3.836; 2010 IF: 3.774
	Call Number	UA @ lucian @ c:irua:86911			Serial	1010
Permanent link to this record



	Author	Leenaerts, O.; Peelaers, H.; Hernández-Nieves, A.D.; Partoens, B.; Peeters, F.M.
	Title	First-principles investigation of graphene fluoride and graphane			Type	A1 Journal article
	Year	2010	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	82	Issue	19	Pages	195436,1-195436,6
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Different stoichiometric configurations of graphane and graphene fluoride are investigated within density-functional theory. Their structural and electronic properties are compared, and we indicate the similarities and differences among the various configurations. Large differences between graphane and graphene fluoride are found that are caused by the presence of charges on the fluorine atoms. A configuration that is more stable than the boat configuration is predicted for graphene fluoride. We also perform GW calculations for the electronic band gap of both graphene derivatives. These band gaps and also the calculated Youngs moduli are at variance with available experimental data. This might indicate that the experimental samples contain a large number of defects or are only partially covered with H or F.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000284399200004	Publication Date	2010-11-18
	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	367	Open Access
	Notes	; This work was supported by the Flemish Science Foundation (FWO-V1), the NOI-BOF of the University of Antwerp, the Belgian Science Policy (IAP), and the collaborative project FWO-MINCyT (Grant No. FW/08/01). A.D.H. also acknowledges support from ANPCyT (Grant No. PICT 2008-2236). ;			Approved	Most recent IF: 3.836; 2010 IF: 3.774
	Call Number	UA @ lucian @ c:irua:86916			Serial	1212
Permanent link to this record



	Author	Avetisyan, A.A.; Partoens, B.; Peeters, F.M.
	Title	Stacking order dependent electric field tuning of the band gap in graphene multilayers			Type	A1 Journal article
	Year	2010	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	81	Issue	11	Pages	115432,1-115432,7
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The effect of different stacking order of graphene multilayers on the electric field induced band gap is investigated. We considered a positively charged top and a negatively charged back gate in order to independently tune the band gap and the Fermi energy of three and four layer graphene systems. A tight-binding approach within a self-consistent Hartree approximation is used to calculate the induced charges on the different graphene layers. We found that the gap for trilayer graphene with the ABC stacking is much larger than the corresponding gap for the ABA trilayer. Also we predict that for four layers of graphene the energy gap strongly depends on the choice of stacking, and we found that the gap for the different types of stacking is much larger as compared to the case of Bernal stacking. Trigonal warping changes the size of the induced electronic gap by approximately 30% for intermediate and large values of the induced electron density.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000276248800145	Publication Date	2010-03-19
	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	142	Open Access
	Notes	; ;			Approved	Most recent IF: 3.836; 2010 IF: 3.774
	Call Number	UA @ lucian @ c:irua:82274			Serial	3148
Permanent link to this record



	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
Permanent link to this record



	Author	Lobato, I.; Partoens, B.
	Title	Multiple Dirac particles in AA-stacked graphite and multilayers of graphene			Type	A1 Journal article
	Year	2011	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	83	Issue	16	Pages	165429-165429,9
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
	Abstract	Using the tight-binding formalism we show that in the recently experimentally realized AA-stacked graphite in essence two types of massless relativistic Dirac particles are present with a different effective speed of light. We also investigate how the electronic structure evolves from a single graphene sheet into AA-stacked graphite. It is shown that in contrast to AB-stacked graphene layers, the spectrum of AA-stacked graphene layers can be considered as a superposition of single-layer spectra and only particles with a linear spectrum at the Fermi energy around the K point are present. From the evolution of the band overlap we show that 6 multilayers of AA-stacked graphene already behave as AA-stacked graphite. The evolution of the effective speeds of light of the Dirac particles to their bulk values shows exactly the same behavior. The tight-binding parameters we use to describe AA-stacked graphite and multilayers of graphene are obtained by ab initio calculations.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000290113900005	Publication Date	2011-04-21
	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	68	Open Access
	Notes	; ;			Approved	Most recent IF: 3.836; 2011 IF: 3.691
	Call Number	UA @ lucian @ c:irua:89717			Serial	2225
Permanent link to this record



	Author	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
Permanent link to this record



	Author	Rønnow, T.F.; Pedersen, T.G.; Partoens, B.; Berthelsen, K.K.
	Title	Variational quantum Monte Carlo study of charged excitons in fractional dimensional space			Type	A1 Journal article
	Year	2011	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	84	Issue	3	Pages	035316-035316,13
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	In this article we study excitons and trions in fractional dimensional spaces using the model suggested by C. Palmer [ J. Phys. A: Math. Gen. 37 6987 (2004)] through variational quantum Monte Carlo. We present a direct approach for estimating the exciton binding energy and discuss the von Neumann rejection- and Metropolis sampling methods. A simple variational estimate of trions is presented which shows good agreement with previous calculations done within the fractional dimensional model presented by D. R. Herrick and F. H. Stillinger [ Phys. Rev. A 11 42 (1975) and J. Math. Phys. 18 1224 (1977)]. We explain the spatial physics of the positive and negative trions by investigating angular and inter-atomic distances. We then examine the wave function and explain the differences between the positive and negative trions with heavy holes. As applications of the fractional dimensional model we study three systems: First we apply the model to estimate the energy of the hydrogen molecular ion H2+. Then we estimate trion binding energies in GaAs-based quantum wells and we demonstrate a good agreement with other theoretical work as well as experimentally observed binding energies. Finally, we apply the results to carbon nanotubes. We find good agreement with recently observed binding energies of the positively charged trion.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000293129200012	Publication Date	2011-07-26
	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	15	Open Access
	Notes	; ;			Approved	Most recent IF: 3.836; 2011 IF: 3.691
	Call Number	UA @ lucian @ c:irua:91741			Serial	3837
Permanent link to this record



	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.
	Address
	Corporate Author				Thesis
	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
Permanent link to this record



	Author	Rønnow, T.F.; Pedersen, T.G.; Partoens, B.
	Title	Biexciton binding energy in fractional dimensional semiconductors			Type	A1 Journal article
	Year	2012	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	85	Issue	4	Pages	045412-045412,7
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Biexcitons in fractional dimensional spaces are studied using variational quantum Monte Carlo. We investigate the biexciton binding energy as a function of the electron-hole mass fraction sigma as well as study the dimensional dependence of biexcitons for sigma = 0 and sigma = 1. As our first application of this model we treat the H(2) molecule in two and three dimensions. Next we investigate biexcitons in carbon nanotubes within the fractional dimensional model. To this end we find a relation between the nanotube radius and the effective dimension. The results of both applications are compared with results obtained using different models and we find a reasonable agreement. Within the fractional dimensional model we find that the biexciton binding energy in carbon nanotubes accurately scales as E(B)(r,epsilon) = 1280 meV angstrom/(r epsilon), as a function of radius r and the dielectric screening epsilon.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000298922200008	Publication Date	2012-01-06
	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	21	Open Access
	Notes	; ;			Approved	Most recent IF: 3.836; 2012 IF: 3.767
	Call Number	UA @ lucian @ c:irua:96234			Serial	231
Permanent link to this record



	Author	Kishore, V.V.R.; Partoens, B.; Peeters, F.M.
	Title	Electronic structure of InAs/GaSb core-shell nanowires			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	165439-7
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The electronic and optical properties of InAs/GaSb core-shell nanowires are investigated within the effective mass k . p approach. These systems have a broken band gap, which results in spatially separated confinement of electrons and holes. We investigated these structures for different sizes of the InAs and GaSb core and shell radius. We found that for certain configurations, the conduction band states penetrate into the valence band states resulting in a negative band gap (E-g < 0), which leads to a conduction band ground state that lies below the valence band ground state at the Gamma point. For certain core-shell wires, only one conduction band state penetrates into the valence band and in this case, a minigap Delta opens up away from the Gamma point and as a consequence the electronic properties of the nanowire now depend on both E-g and Delta values.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000310131400005	Publication Date	2012-10-23
	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	26	Open Access
	Notes	; This work was supported by the Flemish Science Foundation (FWO-Vl). ;			Approved	Most recent IF: 3.836; 2012 IF: 3.767
	Call Number	UA @ lucian @ c:irua:102164			Serial	1014
Permanent link to this record



	Author	Saniz, R.; Partoens, B.; Peeters, F.M.
	Title	Green function approach to superconductivity in nanowires			Type	A1 Journal article
	Year	2012	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	85	Issue	14	Pages	144504-144504,7
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Superconductivity in nanowires made of weak coupling superconductor materials is investigated using a Green function approach. We show that these are multigap systems in which the ratio Delta(T)/k(B)T(c) is to a large extent similar to what is observed in some high-T-c two-gap systems, such as MgB2 and some of the Fe-based superconductors. On the other hand, because of confinement, the superfluid density has a temperature behavior of the form n(s)(T) = 1 – (T/T-c)(3) near T-c, thus deviating from the BCS behavior for bulk superconductors.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000302290700006	Publication Date	2012-04-03
	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	1	Open Access
	Notes	; This work was supported by FWO-Vl and the Belgian Science Policy (IAP). ;			Approved	Most recent IF: 3.836; 2012 IF: 3.767
	Call Number	UA @ lucian @ c:irua:97764			Serial	1381
Permanent link to this record



	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.
	Address
	Corporate Author				Thesis
	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
Permanent link to this record



	Author	Govaerts, K.; Sluiter, M.H.F.; Partoens, B.; Lamoen, D.
	Title	Stability of Sb-Te layered structures : first-principles study			Type	A1 Journal article
	Year	2012	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	85	Issue	14	Pages	144114-144114,8
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
	Abstract	Using an effective one-dimensional cluster expansion in combination with first-principles electronic structure calculations we have studied the energetics and electronic properties of Sb-Te layered systems. For a Te concentration between 0 and 60 at. % an almost continuous series of metastable structures is obtained consisting of consecutive Sb bilayers next to consecutive Sb2Te3 units, with the general formula (Sb-2)(n)(Sb2Te3)(m) (n, m = 1,2, ... ). Between 60 and 100 at.% no stable structures are found. We account explicitly for the weak van derWaals bonding between Sb bilayers and Sb2Te3 units by using a recently developed functional, which strongly improves the interlayer bonding distances. At T = 0 K, no evidence is found for the existence of two separate single-phase regions delta and gamma and a two-phase region delta + gamma. Metastable compounds with a Te concentration between 0 and 40 at. % are semimetallic, whereas compounds with a Te concentration between 50 and 60 at. % are semiconducting. Compounds with an odd number of Sb layers are metallic and have a much higher formation energy than those with an even number of consecutive Sb layers, thereby favoring the formation of Sb bilayers.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000303115400004	Publication Date	2012-04-23
	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	14	Open Access
	Notes	Iwt; Fwo			Approved	Most recent IF: 3.836; 2012 IF: 3.767
	Call Number	UA @ lucian @ c:irua:98255			Serial	3129
Permanent link to this record



	Author	Verberck, B.; Partoens, B.; Peeters, F.M.; Trauzettel, B.
	Title	Strain-induced band gaps in bilayer graphene			Type	A1 Journal article
	Year	2012	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	85	Issue	12	Pages	125403-125403,10
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	We present a tight-binding investigation of strained bilayer graphene within linear elasticity theory, focusing on the different environments experienced by the A and B carbon atoms of the different sublattices. We find that the inequivalence of the A and B atoms is enhanced by the application of perpendicular strain epsilon(zz), which provides a physical mechanism for opening a band gap, most effectively obtained when pulling the two graphene layers apart. In addition, perpendicular strain introduces electron-hole asymmetry and can result in linear electronic dispersion near the K point. Our findings suggest experimental means for strain-engineered band gaps in bilayer graphene.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000301113200005	Publication Date	2012-03-06
	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	53	Open Access
	Notes	; The authors would like to acknowledge O. Leenaerts, E. Mariani, K. H. Michel, and J. Schelter for useful discussions. B. V. was financially supported by the Flemish Science Foundation (FWO-Vl). This work was financially supported by the ESF program EuroGraphene under projects CONGRAN and ENTS as well as by the DFG. ;			Approved	Most recent IF: 3.836; 2012 IF: 3.767
	Call Number	UA @ lucian @ c:irua:97181			Serial	3168
Permanent link to this record



	Author	Zarenia, M.; Leenaerts, O.; Partoens, B.; Peeters, F.M.
	Title	Substrate-induced chiral states in graphene			Type	A1 Journal article
	Year	2012	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	86	Issue	8	Pages	085451
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Unidirectional chiral states are predicted in single layer graphene which originate from the breaking of the sublattice symmetry due to an asymmetric mass potential. The latter can be created experimentally using boron-nitride (BN) substrates with a line defect (B-B or N-N) that changes the induced mass potential in graphene. Solving the Dirac-Weyl equation, the obtained energy spectrum is compared with the one calculated using ab initio density functional calculations. We found that these one-dimensional chiral states are very robust and they can even exist in the presence of a small gap between the mass regions. In the latter case additional bound states are found that are topologically different from those chiral states.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000308005600015	Publication Date	2012-08-28
	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	41	Open Access
	Notes	; This work was supported by the Flemish Science Foundation (FWO-Vl), and the European Science Foundation (ESF) under the EUROCORES Program: EuroGRAPHENE (project CONGRAN). ;			Approved	Most recent IF: 3.836; 2012 IF: 3.767
	Call Number	UA @ lucian @ c:irua:101100			Serial	3347
Permanent link to this record



	Author	Čukarić, N.A.; Tadić, M.Z.; Partoens, B.; Peeters, F.M.
	Title	30-band k\cdot p model of electron and hole states in silicon quantum wells			Type	A1 Journal article
	Year	2013	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	88	Issue	20	Pages	205306
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	We modeled the electron and hole states in Si/SiO2 quantum wells within a basis of standing waves using the 30-band k . p theory. The hard-wall confinement potential is assumed, and the influence of the peculiar band structure of bulk silicon on the quantum-well sub-bands is explored. Numerous spurious solutions in the conduction-band and valence-band energy spectra are found and are identified to be of two types: (1) spurious states which have large contributions of the bulk solutions with large wave vectors (the high-k spurious solutions) and (2) states which originate mainly from the spurious valley outside the Brillouin zone (the extravalley spurious solutions). An algorithm to remove all those nonphysical solutions from the electron and hole energy spectra is proposed. Furthermore, slow and oscillatory convergence of the hole energy levels with the number of basis functions is found and is explained by the peculiar band mixing and the confinement in the considered quantum well. We discovered that assuming the hard-wall potential leads to numerical instability of the hole states computation. Nonetheless, allowing the envelope functions to exponentially decay in a barrier of finite height is found to improve the accuracy of the computed hole states.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000327161500007	Publication Date	2013-11-20
	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	10	Open Access
	Notes	; This work was supported by the Ministry of Education, Science, and Technological Development of Serbia, the Belgian Science Policy (IAP), the Flemish fund for Scientific Research (FWO-Vl), and the Methusalem programme of the Flemish government. ;			Approved	Most recent IF: 3.836; 2013 IF: 3.664
	Call Number	UA @ lucian @ c:irua:112704			Serial	18
Permanent link to this record



	Author	Sivek, J.; Sahin, H.; Partoens, B.; Peeters, F.M.
	Title	Adsorption and absorption of boron, nitrogen, aluminum, and phosphorus on silicene : stability and electronic and phonon properties			Type	A1 Journal article
	Year	2013	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	87	Issue	8	Pages	085444-85448
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Ab initio calculations within the density-functional theory formalism are performed to investigate the chemical functionalization of a graphene-like monolayer of siliconsilicenewith B, N, Al, or P atoms. The structural, electronic, magnetic, and vibrational properties are reported. The most preferable adsorption sites are found to be valley, bridge, valley and hill sites for B, N, Al, and P adatoms, respectively. All the relaxed systems with adsorbed/substituted atoms exhibit metallic behavior with strongly bonded B, N, Al, and P atoms accompanied by an appreciable electron transfer from silicene to the B, N, and P adatom/substituent. The Al atoms exhibit opposite charge transfer, with n-type doping of silicene and weaker bonding. The adatoms/substituents induce characteristic branches in the phonon spectrum of silicene, which can be probed by Raman measurements. Using molecular dynamics, we found that the systems under study are stable up to at least T=500 K. Our results demonstrate that silicene has a very reactive and functionalizable surface.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000315482900007	Publication Date	2013-02-27
	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	169	Open Access
	Notes	; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem foundation of the Flemish government. Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure), and HPC infrastructure of the University of Antwerp (CalcUA) a division of the Flemish Supercomputer Center (VSC), which is funded by the Hercules foundation. H.S. is supported by a FWO Pegasus Marie Curie Fellowship. ;			Approved	Most recent IF: 3.836; 2013 IF: 3.664
	Call Number	UA @ lucian @ c:irua:107071			Serial	60
Permanent link to this record



	Author	Szumniak, P.; Bednarek, S.; Pawlowski, J.; Partoens, B.
	Title	All-electrical control of quantum gates for single heavy-hole spin qubits			Type	A1 Journal article
	Year	2013	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	87	Issue	19	Pages	195307-195312
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	In this paper several nanodevices which realize basic single heavy-hole qubit operations are proposed and supported by time-dependent self-consistent Poisson-Schrodinger calculations using a four band heavy-hole-light-hole model. In particular we propose a set of nanodevices which can act as Pauli X, Y, Z quantum gates and as a gate that acts similar to a Hadamard gate (i.e., it creates a balanced superposition of basis states but with an additional phase factor) on the heavy-hole spin qubit. We also present the design and simulation of a gated semiconductor nanodevice which can realize an arbitrary sequence of all these proposed single quantum logic gates. The proposed devices exploit the self-focusing effect of the hole wave function which allows for guiding the hole along a given path in the form of a stable solitonlike wave packet. Thanks to the presence of the Dresselhaus spin-orbit coupling, the motion of the hole along a certain direction is equivalent to the application of an effective magnetic field which induces in turn a coherent rotation of the heavy-hole spin. The hole motion and consequently the quantum logic operation is initialized only by weak static voltages applied to the electrodes which cover the nanodevice. The proposed gates allow for an all electric and ultrafast (tens of picoseconds) heavy-hole spin manipulation and give the possibility to implement a scalable architecture of heavy-hole spin qubits for quantum computation applications.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000319252200003	Publication Date	2013-05-21
	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	14	Open Access
	Notes	; This work was supported by the Polish National Science Center (Grant No. DEC-2011/03/N/ST3/02963), as well as by the “Krakow Interdisciplinary PhD-Project in Nanoscience and Advanced Nanostructures” operated within the Foundation for Polish Science MPD Programme, co-financed by the European Regional Development Fund. This research was supported in part by PL-Grid Infrastructure. ;			Approved	Most recent IF: 3.836; 2013 IF: 3.664
	Call Number	UA @ lucian @ c:irua:109002			Serial	88
Permanent link to this record



	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.
	Address
	Corporate Author				Thesis
	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
Permanent link to this record



	Author	Zarenia, M.; Partoens, B.; Chakraborty, T.; Peeters, F.M.
	Title	Electron-electron interactions in bilayer graphene quantum dots			Type	A1 Journal article
	Year	2013	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	88	Issue	24	Pages	245432-245435
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	A parabolic quantum dot (QD) as realized by biasing nanostructured gates on bilayer graphene is investigated in the presence of electron-electron interaction. The energy spectrum and the phase diagram reveal unexpected transitions as a function of a magnetic field. For example, in contrast to semiconductor QDs, we find a valley transition rather than only the usual singlet-triplet transition in the ground state of the interacting system. The origin of these features can be traced to the valley degree of freedom in bilayer graphene. These transitions have important consequences for cyclotron resonance experiments.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000328688600010	Publication Date	2014-01-09
	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	29	Open Access
	Notes	; This work was supported by the Flemish Science Foundation (FWO-Vl), the European Science Foundation (ESF) under the EUROCORES program EuroGRAPHENE (project CONGRAN), and the Methusalem foundation of the Flemish Government. T. C. is supported by the Canada Research Chairs program of the Government of Canada. ;			Approved	Most recent IF: 3.836; 2013 IF: 3.664
	Call Number	UA @ lucian @ c:irua:113698			Serial	926
Permanent link to this record



	Author	Dixit, H.; Tandon, N.; Cottenier, S.; Saniz, R.; Lamoen, D.; Partoens, B.
	Title	Erratum : First-principles study of possible shallow donors in ZnAl₂O₄ spinel [Phys. Rev. B 87, 174101 (2013)]			Type	A1 Journal article
	Year	2013	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	88	Issue	5	Pages	059905-2
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000323572600009	Publication Date	2013-08-27
	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	1	Open Access
	Notes	; ;			Approved	Most recent IF: 3.836; 2013 IF: 3.664
	Call Number	UA @ lucian @ c:irua:110015			Serial	1080
Permanent link to this record



	Author	Leenaerts, O.; Sahin, H.; Partoens, B.; Peeters, F.M.
	Title	First-principles investigation of B- and N-doped fluorographene			Type	A1 Journal article
	Year	2013	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	88	Issue	3	Pages	035434-35435
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The effect of substitutional doping of fluorographene with boron and nitrogen atoms on its electronic and magnetic properties is investigated using first-principles calculations. It is found that boron dopants can be readily incorporated in the fluorographene crystal where they act as shallow acceptors and cause hole doping, but no changes in the magnetic properties are observed. Nitrogen dopants act as deep donors and give rise to a magnetic moment, but the resulting system becomes chemically unstable. These results are opposite to what was found for substitutional doping of graphane, i.e., hydrogenated graphene, in which case B substituents induce magnetism and N dopants do not.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000322083700002	Publication Date	2013-07-22
	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	16	Open Access
	Notes	; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem program of the Flemish government. H.S. is supported by a FWO Pegasus-long Marie Curie Fellowship. Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure), and the HPC infrastructure of the University of Antwerp (CalcUA), a division of the Flemish Supercomputer Center VSC. ;			Approved	Most recent IF: 3.836; 2013 IF: 3.664
	Call Number	UA @ lucian @ c:irua:109807			Serial	1210
Permanent link to this record



	Author	Dixit, H.; Tandon, N.; Cottenier, S.; Saniz, R.; Lamoen, D.; Partoens, B.
	Title	First-principles study of possible shallow donors in ZnAl₂O₄ spinel			Type	A1 Journal article
	Year	2013	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	87	Issue	17	Pages	174101-174107
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
	Abstract	ZnAl2O4 (gahnite) is a ceramic which is considered a possible transparent conducting oxide (TCO) due to its wide band gap and transparency for UV. Defects play an important role in controlling the conductivity of a TCO material along with the dopant, which is the main source of conductivity in an otherwise insulating oxide. A comprehensive first-principles density functional theory study for point defects in ZnAl2O4 spinel is presented using the Heyd, Scuseria, and Ernzerhof hybrid functional (HSE06) to overcome the band gap problem. We have investigated the formation energies of intrinsic defects which include the Zn, Al, and O vacancy and the antisite defects: Zn at the Al site (ZnAl) and Al at the Zn site (AlZn). The antisite defect AlZn has the lowest formation energy and acts as a shallow donor, indicating possible n-type conductivity in ZnAl2O4 spinel by Al doping.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000318653300001	Publication Date	2013-05-08
	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	50	Open Access
	Notes	Iwt; Fwo			Approved	Most recent IF: 3.836; 2013 IF: 3.664
	Call Number	UA @ lucian @ c:irua:108769			Serial	1219
Permanent link to this record



	Author	De Beule, C.; Partoens, B.
	Title	Gapless interface states at the junction between two topological insulators			Type	A1 Journal article
	Year	2013	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	87	Issue	11	Pages	115113-115116
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	We consider a junction between two topological insulators and calculate the properties of the interface states with an effective low-energy Hamiltonian for topological insulators with a single cone on the surface. This system bears a close resemblance to bilayer graphene, as both result from the hybridization of Dirac cones. We find gapless interface states not only when the helicity directions of the topological surface states are oppositely oriented, but they can also exist if they are equally oriented. Furthermore, we find that the existence of the interface states can be understood from the closing of the bulk gap when the helicity changes orientation. Recently superluminal tachyonic excitations were also claimed to exist at the interface between topological insulators. However, here we show that these interface states do not exist. DOI: 10.1103/PhysRevB.87.115113
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000316101100002	Publication Date	2013-03-08
	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	8	Open Access
	Notes	; The authors would like to thank Dr. O. Leenaerts for the helpful discussions. This work was supported by the Research Foundation Flanders (FWO). ;			Approved	Most recent IF: 3.836; 2013 IF: 3.664
	Call Number	UA @ lucian @ c:irua:108282			Serial	1316
Permanent link to this record