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	Author	Moldovan, D.; Peeters, F.M.
	Title	Strain engineering of the electronic properties of bilayer graphene quantum dots: Strain engineering of the electronic properties of bilayer graphene quantum dots			Type	A1 Journal article
	Year	2015	Publication	Physica status solidi: rapid research letters	Abbreviated Journal	Phys Status Solidi-R
	Volume	10	Issue	10	Pages	39-45
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	We study the effect of mechanical deformations on the elec- tronic properties of hexagonal flakes of bilayer graphene. The behavior of electrons induced by triaxial strain can be de- scribed by an effective pseudo-magnetic field which is homo- geneous in the center of the flake. We find that in-plane strain, applied to both layers equally, can break the layer symmetry leading to different behavior in the top and bottom layers of graphene. At low energy, just one of the layers feels the pseudo-magnetic field: the zero-energy pseudo-Landau level is missing in the second layer, thus creating a gap be- tween the lowest non-zero levels. While the layer asymmetry is most significant at zero energy, interaction with the edges of the flake extends the effect to higher pseudo-Landau lev- els. The behavior of the top and bottom layers may be re- versed by rotating the triaxial strain by 60°.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000368814500005	Publication Date	2015-08-18
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1862-6254;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.032	Times cited	9	Open Access
	Notes	This work was supported by the European Science Foundation (ESF) under the EUROCORES Program EuroGRAPHENE within the project CONGRAN, the Flemish Science Foundation (FWO-Vl) and the Methusalem Funding of the Flemish Government.			Approved	Most recent IF: 3.032; 2015 IF: 2.142
	Call Number	c:irua:129592			Serial	3970
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	Author	Aierken, Y.; Çakır, D.; Sevik, C.; Peeters, F.M.
	Title	Thermal properties of black and blue phosphorenes from a first-principles quasiharmonic approach			Type	A1 Journal article
	Year	2015	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	92	Issue	92	Pages	081408
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Different allotropes of phosphorene are possible of which black and blue phosphorus are the most stable. While blue phosphorus has isotropic properties, black phosphorus is strongly anisotropic in its electronic and optical properties due to its anisotropic crystal structure. In this work, we systematically investigated the lattice thermal properties of black and blue phosphorene by using first-principles calculations based on the quasiharmonic approximation approach. Similar to the optoelectronic and electronic properties, we predict that black phosphorene has highly anisotropic thermal properties, in contrast to the blue phase. The linear thermal expansion coefficients along the zigzag and armchair direction differ up to 20% in black phosphorene. The armchair direction of black phosphorene is more expandable as compared to the zigzag direction and the biaxial expansion of blue phosphorene under finite temperature. Our comparative analysis reveals that the inclusion of finite-temperature effects makes the blue phase thermodynamically more stable over the black phase above 135 K.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000359860700005	Publication Date	2015-08-19
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1098-0121	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.836	Times cited	124	Open Access
	Notes	This work was supported by the Flemish Science Founda- tion (FWO-Vl) and the Methusalem foundation of the Flem- ish government. Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Comput- ing 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. C.S. acknowledges the support from Anadolu University (BAP-1407F335), and Turkish Academy of Sciences (TUBA-GEBIP).			Approved	Most recent IF: 3.836; 2015 IF: 3.736
	Call Number	c:irua:127754			Serial	4034
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	Author	Leenaerts, O.; Partoens, B.; Peeters, F.M.
	Title	Paramagnetic adsorbates on graphene: a charge transfer analysis			Type	A1 Journal article
	Year	2008	Publication	Applied physics letters	Abbreviated Journal	Appl Phys Lett
	Volume	92	Issue	24	Pages	243125,1-3
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	We introduce a modified version of the Hirshfeld charge analysis method and demonstrate its accurateness by calculating the charge transfer between the paramagnetic molecule NO2 and graphene. The charge transfer between paramagnetic molecules and a graphene layer as calculated with ab initio methods can crucially depend on the size of the supercell used in the calculation. This has important consequences for adsorption studies involving paramagnetic molecules such as NO2 physisorbed on graphene or on carbon nanotubes. © 2008 American Institute of Physics.
	Address
	Corporate Author				Thesis
	Publisher	American Institute of Physics	Place of Publication	New York, N.Y.	Editor
	Language		Wos	000256934900099	Publication Date	2008-06-24
	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	79	Open Access
	Notes	This work was supported by the Flemish Science Foundation (FWO-Vl), the NOI-BOF of the University of Antwerp, and the Belgian Science Policy (IAP). Discussions with C. Van Alsenoy are gratefully acknowledged.			Approved	Most recent IF: 3.411; 2008 IF: 3.726
	Call Number	UA @ lucian @ c:irua:69619			Serial	2552
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	Author	Leenaerts, O.; Partoens, B.; Peeters, F.M.
	Title	Adsorption of H₂O, NH₃, CO, NO₂, and NO on graphene: a first-principles study			Type	A1 Journal article
	Year	2008	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	77	Issue		Pages	125416,1-6
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Motivated by the recent realization of graphene sensors to detect individual gas molecules, we investigate the adsorption of H2O, NH3, CO, NO2, and NO on a graphene substrate using first-principles calculations. The optimal adsorption position and orientation of these molecules on the graphene surface is determined and the adsorption energies are calculated. Molecular doping, i.e., charge transfer between the molecules and the graphene surface, is discussed in light of the density of states and the molecular orbitals of the adsorbates. The efficiency of doping of the different molecules is determined and the influence of their magnetic moment is discussed.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Lancaster, Pa	Editor
	Language		Wos	000254543000133	Publication Date	2008-03-18
	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	1392	Open Access
	Notes	This work was supported by the Flemish Science Foundation FWO-Vl, by the NOI-BOF of the University of Antwerp, and by the Belgian Science Policy IAP.			Approved	Most recent IF: 3.836; 2008 IF: 3.322
	Call Number	UA @ lucian @ c:irua:69634			Serial	67
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	Author	Leenaerts, O.; Partoens, B.; Peeters, F.M.
	Title	Graphene: a perfect nanoballoon			Type	A1 Journal article
	Year	2008	Publication	Applied physics letters	Abbreviated Journal	Appl Phys Lett
	Volume	93	Issue	19	Pages	193107,1-193107,3
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	We have performed a first-principles density functional theory investigation of the penetration of helium atoms through a graphene monolayer with defects. The relaxation of the graphene layer caused by the incoming helium atoms does not have a strong influence on the height of the energy barriers for penetration. For defective graphene layers, the penetration barriers decrease exponentially with the size of the defects but they are still sufficiently high that very large defects are needed to make the graphene sheet permeable for small atoms and molecules. This makes graphene a very promising material for the construction of nanocages and nanomembranes.
	Address
	Corporate Author				Thesis
	Publisher	American Institute of Physics	Place of Publication	New York, N.Y.	Editor
	Language		Wos	000260944100090	Publication Date	2008-11-12
	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	295	Open Access
	Notes	This work was supported by the Flemish Science Foundation (FWO-Vl), the NOI-BOF of the University of Antwerp, and the Belgian Science Policy (IAP).			Approved	Most recent IF: 3.411; 2008 IF: 3.726
	Call Number	UA @ lucian @ c:irua:73196			Serial	1368
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	Author	Milovanovic, S.P.; Peeters, F.M.
	Title	Characterization of the size and position of electron-hole puddles at a graphene p-n junction			Type	A1 Journal article
	Year	2016	Publication	Nanotechnology	Abbreviated Journal	Nanotechnology
	Volume	27	Issue	27	Pages	105203
	Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
	Abstract	The effect of an electron-hole puddle on the electrical transport when governed by snake states in a bipolar graphene structure is investigated. Using numerical simulations we show that information on the size and position of the electron-hole puddle can be obtained using the dependence of the conductance on magnetic field and electron density of the gated region. The presence of the scatterer disrupts snake state transport which alters the conduction pattern. We obtain a simple analytical formula that connects the position of the electron-hole puddle with features observed in the conductance. The size of the electron-hole puddle is estimated from the magnetic field and gate potential that maximizes the effect of the puddle on the electrical transport.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language	English	Wos	000369849200003	Publication Date	2016-02-11
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0957-4484	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.44	Times cited	3	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 within the project CONGRAN. We acknowledge interesting correspondence with Thiti Taychatanapat.			Approved	Most recent IF: 3.44
	Call Number	c:irua:131907			Serial	4025
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	Author	Muñoz, W.A.; Covaci, L.; Peeters, F.M.
	Title	Superconducting current and proximity effect in ABA and ABC multilayer graphene Josephson junctions			Type	A1 Journal article
	Year	2013	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	88	Issue	88	Pages	214502
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Using a numerical tight-binding approach based on the Chebyshev–Bogoliubov–de Gennes method we describe Josephson junctions made of multilayer graphene contacted by top superconducting gates. Both Bernal (ABA) and rhombohedral (ABC) stacking are considered and we find that the type of stacking has a strong effect on the proximity effect and the supercurrent flow. For both cases the pair amplitude shows a polarization between dimer and nondimer atoms, being more pronounced for rhombohedral stacking. Even though the proximity effect in nondimer sites is enhanced when compared to single-layer graphene, we find that the supercurrent is suppressed. The spatial distribution of the supercurrent shows that for Bernal stacking the current flows only in the topmost layers while for rhombohedral stacking the current flows throughout the whole structure.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000328569900004	Publication Date	2013-12-02
	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	4	Open Access
	Notes	This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem funding of the Flemish Government			Approved	Most recent IF: 3.836; 2013 IF: 3.664
	Call Number	CMT @ cmt @ c:irua:128896			Serial	3962
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	Author	Masir, M.R.; Moldovan, D.; Peeters, F.M.
	Title	Pseudo magnetic field in strained graphene : revisited			Type	A1 Journal article
	Year	2013	Publication	Solid state communications	Abbreviated Journal	Solid State Commun
	Volume	175	Issue		Pages	76-82
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	We revisit the theory of the pseudo magnetic field as induced by strain in graphene using the tight- binding approach. A systematic expansion of the hopping parameter and the deformation of the lattice vectors is presented from which we obtain an expression for the pseudo magnetic field for low energy electrons. We generalize and discuss previous results and propose a novel effective Hamiltonian. The contributions of the different terms to the pseudo field expression are investigated for a model triaxial strain profile and are compared with the full solution. Our work suggests that the previous proposed pseudo magnetic field expression is valid up to reasonably high strain (15%) and there is no K-dependent pseudo-magnetic field.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	New York, N.Y.	Editor
	Language		Wos	000329538200010	Publication Date	2013-04-06
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0038-1098;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.554	Times cited	57	Open Access
	Notes	This work was supported by the Flemish Science Foundation (FWO-Vl), the European Science Foundation (ESF) under the EURO- CORES Program EuroGRAPHENE within the project CONGRAN and the Methusalem programme of the Flemish government.			Approved	Most recent IF: 1.554; 2013 IF: 1.698
	Call Number	UA @ lucian @ c:irua:114805			Serial	2737
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	Author	Milovanović, S.P.; Masir, M.R.; Peeters, F.M.
	Title	Interplay between snake and quantum edge states in a graphene Hall bar with a pn-junction			Type	A1 Journal article
	Year	2014	Publication	Applied physics letters	Abbreviated Journal	Appl Phys Lett
	Volume	105	Issue	12	Pages	123507
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The magneto- and Hall resistance of a locally gated cross shaped graphene Hall bar is calculated. The edge of the top gate is placed diagonally across the center of the Hall cross. Four-probe resistance is calculated using the Landauer-Büttiker formalism, while the transmission coefficients are obtained using the non-equilibrium Green's function approach. The interplay between transport due to edge channels and snake states is investigated. When two edge channels are occupied, we predict oscillations in the Hall and the bend resistance as function of the magnetic field, which are a consequence of quantum interference between the occupied snake states.
	Address
	Corporate Author				Thesis
	Publisher	American Institute of Physics	Place of Publication	New York, N.Y.	Editor
	Language		Wos	000343004400090	Publication Date	2014-09-27
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0003-6951;1077-3118;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.411	Times cited	18	Open Access
	Notes	This work was supported by the Flemish Science Foundation (FWO-Vl), the European Science Foundation (ESF) under the EUROCORES Program EuroGRAPHENE within the project CONGRAN and the Methusalem Foundation of the Flemish government.			Approved	Most recent IF: 3.411; 2014 IF: 3.302
	Call Number	UA @ lucian @ c:irua:121119			Serial	1704
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	Author	Milovanović, S.P.; Masir, M.R.; Peeters, F.M.
	Title	Spectroscopy of snake states using a graphene Hall bar			Type	A1 Journal article
	Year	2013	Publication	Applied physics letters	Abbreviated Journal	Appl Phys Lett
	Volume	103	Issue	23	Pages	233502-233504
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	An approach to observe snake states in a graphene Hall bar containing a pn-junction is proposed. The magnetic field dependence of the bend resistance in a ballistic graphene Hall bar structure containing a tilted pn-junction oscillates as a function of applied magnetic field. We show that each oscillation is due to a specific snake state that moves along the pn-interface. Furthermore, depending on the value of the magnetic field and applied potential, we can control the lead in which the electrons will end up and hence control the response of the system.
	Address
	Corporate Author				Thesis
	Publisher	American Institute of Physics	Place of Publication	New York, N.Y.	Editor
	Language		Wos	000328634900090	Publication Date	2013-12-03
	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	15	Open Access
	Notes	This work was supported by the Flemish Science Foundation (FWO-Vl), the European Science Foundation (ESF) under the EUROCORES Program EuroGRAPHENE within the project CONGRAN and the Methusalem Foundation of the Flemish government.			Approved	Most recent IF: 3.411; 2013 IF: 3.515
	Call Number	UA @ lucian @ c:irua:113710			Serial	3074
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	Author	Milovanovic, S.P.; Masir, M.R.; Peeters, F.M.
	Title	Bilayer graphene Hall bar with a pn-junction			Type	A1 Journal article
	Year	2013	Publication	Journal of applied physics	Abbreviated Journal	J Appl Phys
	Volume	114	Issue	11	Pages	113706
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	We investigate the magnetic field dependence of the Hall and the bend resistances for a ballistic Hall bar structure containing a pn-junction sculptured from a bilayer of graphene. The electric response is obtained using the billiard model, and we investigate the cases of bilayer graphene with and without a band gap. Two different conduction regimes are possible: (i) both sides of the junction have the same carrier type and (ii) one side of the junction is n-type while the other one is p-type. The first case shows Hall plateau-like features in the Hall resistance that fade away as the band gap opens. The second case exhibits a bend resistance that is asymmetric in magnetic field as a consequence of snake states along the pn-interface, where the maximum is shifted away from zero magnetic field.
	Address
	Corporate Author				Thesis
	Publisher	American Institute of Physics	Place of Publication	New York, N.Y.	Editor
	Language		Wos	000324827200031	Publication Date	2013-09-17
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0021-8979;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.068	Times cited	3	Open Access
	Notes	This work was supported by the Flemish Science Foundation (FWO-Vl), the European Science Foundation (ESF) under the EUROCORES Program EuroGRAPHENE within the project CONGRAN, and the Methusalem Foundation of the Flemish government.			Approved	Most recent IF: 2.068; 2013 IF: 2.185
	Call Number	UA @ lucian @ c:irua:111169			Serial	234
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	Author	Milovanović, S.P.; Moldovan, D.; Peeters, F.M.
	Title	Veselago lensing in graphene with a p-n junction: Classical versus quantum effects			Type	A1 Journal article
	Year	2015	Publication	Journal of applied physics	Abbreviated Journal	J Appl Phys
	Volume	118	Issue	118	Pages	154308
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The feasibility of Veselago lensing in graphene with a p-n junction is investigated numerically for realistic injection leads. Two different set-ups with two narrow leads are considered with absorbing or reflecting side edges. This allows us to separately determine the influence of scattering on electron focusing for the edges and the p-n interface. Both semiclassical and tight-binding simulations show a distinctive peak in the transmission probability that is attributed to the Veselago lensing effect. We investigate the robustness of this peak on the width of the injector, the position of the p-n interface, and different gate potential profiles. Furthermore, the influence of scattering by both short- and long-range impurities is considered.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000363535800022	Publication Date	2015-10-20
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0021-8979;1089-7550;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.068	Times cited	19	Open Access
	Notes	This work was supported by the Flemish Science Foundation (FWO-Vl), the European Science Foundation (ESF) under the EUROCORES Program EuroGRAPHENE within the project CONGRAN, and the Methusalem Foundation of the Flemish government.			Approved	Most recent IF: 2.068; 2015 IF: 2.183
	Call Number	c:irua:129452			Serial	3969
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	Author	Milovanović, S.P.; Masir, M.R.; Peeters, F.M.
	Title	Magnetic electron focusing and tuning of the electron current with a pn-junction			Type	A1 Journal article
	Year	2014	Publication	Journal of applied physics	Abbreviated Journal	J Appl Phys
	Volume	115	Issue	4	Pages	043719-6
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Transverse magnetic focusing properties of graphene using a ballistic four terminal structure are investigated. The electric response is obtained using the semiclassical billiard model. The transmission exhibits pronounced peaks as a consequence of skipping orbits at the edge of the structure. When we add a pn-junction between the two probes, snake states along the pn-interface appear. Injected electrons are guided by the pn-interface to one of the leads depending on the value of the applied magnetic field. Oscillations in the resistance are found depending on the amount of particles that end up in each lead.
	Address
	Corporate Author				Thesis
	Publisher	American Institute of Physics	Place of Publication	New York, N.Y.	Editor
	Language		Wos	000331210800066	Publication Date	2014-01-30
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0021-8979;1089-7550;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.068	Times cited	21	Open Access
	Notes	This work was supported by the Flemish Science Foundation (FWO-Vl), the European Science Foundation (ESF) under the EUROCORES Program EuroGRAPHENE within the project CONGRAN, and the Methusalem Foundation of the Flemish government.			Approved	Most recent IF: 2.068; 2014 IF: 2.183
	Call Number	UA @ lucian @ c:irua:115801			Serial	1866
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	Author	Milovanovic, S.P.; Masir, M.R.; Peeters, F.M.
	Title	Graphene hall bar with an asymmetric pn-junction			Type	A1 Journal article
	Year	2013	Publication	Journal of applied physics	Abbreviated Journal	J Appl Phys
	Volume	113	Issue	19	Pages	193701-193708
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	We investigated the magnetic field dependence of the Hall and the bend resistances in the ballistic regime for a single layer graphene Hall bar structure containing a pn-junction. When both regions are n-type the Hall resistance dominates and Hall type of plateaus are formed. These plateaus occur as a consequence of the restriction on the angle imposed by Snell's law allowing only electrons with a certain initial angles to transmit though the potential step. The size of the plateau and its position is determined by the position of the potential interface as well as the value of the applied potential. When the second region is p-type, the bend resistance dominates, which is asymmetric in field due to the presence of snake states. Changing the position of the pn-interface in the Hall bar strongly affects these states and therefore the bend resistance is also changed. Changing the applied potential, we observe that the bend resistance exhibits a peak around the charge-neutrality point (CNP), which is independent of the position of the pn-interface, while the Hall resistance shows a sign reversal when the CNP is crossed, which is in very good agreement with a recent experiment [J. R. Williams and C. M. Marcus, Phys. Rev. Lett. 107, 046602 (2011)].
	Address
	Corporate Author				Thesis
	Publisher	American Institute of Physics	Place of Publication	New York, N.Y.	Editor
	Language		Wos	000319295200022	Publication Date	2013-05-16
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0021-8979;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.068	Times cited	7	Open Access
	Notes	This work was supported by the Flemish Science Foundation (FWO-Vl), the European Science Foundation (ESF) under the EUROCORES Program EuroGRAPHENE within the project CONGRAN, and the Methusalem Foundation of the Flemish government. We acknowledge fruitful discussions with M. Barbier.			Approved	Most recent IF: 2.068; 2013 IF: 2.185
	Call Number	UA @ lucian @ c:irua:108999			Serial	1371
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	Author	Pizzochero, M.; Leenaerts, O.; Partoens, B.; Martinazzo, R.; Peeters, F.M.
	Title	Hydrogen adsorption on nitrogen and boron doped graphene			Type	A1 Journal article
	Year	2015	Publication	Journal of physics : condensed matter	Abbreviated Journal	J Phys-Condens Mat
	Volume	27	Issue	27	Pages	425502
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Hydrogen adsorption on boron and nitrogen doped graphene is investigated in detail by means of first-principles calculations. A comprehensive study is performed of the structural, electronic, and magnetic properties of chemisorbed hydrogen atoms and atom pairs near the dopant sites. The main effect of the substitutional atoms is charge doping which is found to greatly affect the adsorption process by increasing the binding energy at the sites closest to the substitutional species. It is also found that doping does not induce magnetism despite the odd number of electrons per atom introduced by the foreign species, and that it quenches the paramagnetic response of chemisorbed H atoms on graphene. Overall, the effects are similar for B and N doping, with only minor differences in the adsorption energetics due to different sizes of the dopant atoms and the accompanying lattice distortions.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language	English	Wos	000362573500008	Publication Date	2015-10-06
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0953-8984;1361-648X;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.649	Times cited	20	Open Access
	Notes	This work was supported by the Flemish Science Foundation (FWO-Vl). MP gratefully acknowledges the Condensed Matter Theory group at Universiteit Antwerpen for the hospitality during his stay.			Approved	Most recent IF: 2.649; 2015 IF: 2.346
	Call Number	c:irua:128759			Serial	3971
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	Author	Muñoz, W.A.; Covaci, L.; Peeters, F.M.
	Title	Disordered graphene Josephson junctions			Type	A1 Journal article
	Year	2015	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	91	Issue	91	Pages	054506
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	A tight-binding approach based on the Chebyshev-Bogoliubov-de Gennes method is used to describe disordered single-layer graphene Josephson junctions. Scattering by vacancies, ripples, or charged impurities is included. We compute the Josephson current and investigate the nature of multiple Andreev reflections, which induce bound states appearing as peaks in the density of states for energies below the superconducting gap. In the presence of single-atom vacancies, we observe a strong suppression of the supercurrent, which is a consequence of strong intervalley scattering. Although lattice deformations should not induce intervalley scattering, we find that the supercurrent is still suppressed, which is due to the presence of pseudomagnetic barriers. For charged impurities, we consider two cases depending on whether the average doping is zero, i.e., existence of electron-hole puddles, or finite. In both cases, short-range impurities strongly affect the supercurrent, similar to the vacancies scenario.
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	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000349436500001	Publication Date	2015-02-06
	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	7	Open Access
	Notes	This work was supported by the Flemish Science Foundation (FWO-Vlaanderen) and the Methusalem funding of the Flemish Government.			Approved	Most recent IF: 3.836; 2015 IF: 3.736
	Call Number	c:irua:129192			Serial	3961
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	Author	Aierken, Y.; Leenaerts, O.; Peeters, F.M.
	Title	Defect-induced faceted blue phosphorene nanotubes			Type	A1 Journal article
	Year	2015	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	92	Issue	92	Pages	104104
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The properties of a new class of phosphorene nanotubes (PNT) are investigated by performing first-principles calculations. We demonstrate that it is advantageous to use blue phosphorene in order to make small nanotubes and propose a way to create low-energy PNTs by the inclusion of defect lines. Five different types of defect lines are investigated and incorporated in various combinations. The resulting defect-induced faceted PNTs have negligible bending stresses which leads to a reduction in the formation energy with respect to round PNTs. Our armchair faceted PNTs have similar formation energies than the recently proposed multiphase faceted PNTs, but they have a larger variety of possible structures. Our zigzag faceted PNTs have lower formation energies than round tubes and multiphase faceted nanotubes. The electronic properties of the defect-induced faceted PNTs are determined by the defect lines which control the band gap and the shape of the electronic states at the band edges. These band gaps increase with the radius of the nanotubes and converge to those of isolated defect lines.
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	Language		Wos	000361037200006	Publication Date	2015-09-12
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	Series Volume		Series Issue		Edition
	ISSN	1098-0121	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.836	Times cited	24	Open Access
	Notes	This work was supported by the Fonds Wetenschappelijk Onderzoek (FWO-Vl). The computational resources and ser- vices used in this work were provided by the VSC (Flemish Supercomputer Center), funded by the Hercules Foundation and the Flemish Government, department EWI.			Approved	Most recent IF: 3.836; 2015 IF: 3.736
	Call Number	c:irua:127837			Serial	4033
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	Author	Achari, A.; Bekaert, J.; Sreepal, V.; Orekhov, A.; Kumaravadivel, P.; Kim, M.; Gauquelin, N.; Pillai, P.B.; Verbeeck, J.; Peeters, F.M.; Geim, A.K.; Milošević, M.V.; Nair, R.R.
	Title	Alternating superconducting and charge density wave monolayers within bulk 6R-TaS₂			Type	A1 Journal article
	Year	2022	Publication	Nano letters	Abbreviated Journal	Nano Lett
	Volume	22	Issue	15	Pages	6268-6275
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
	Abstract	Van der Waals (vdW) heterostructures continue to attract intense interest as a route of designing materials with novel properties that cannot be found in nature. Unfortunately, this approach is currently limited to only a few layers that can be stacked on top of each other. Here, we report a bulk vdW material consisting of superconducting 1H TaS2 monolayers interlayered with 1T TaS2 monolayers displaying charge density waves (CDW). This bulk vdW heterostructure is created by phase transition of 1T-TaS2 to 6R at 800 degrees C in an inert atmosphere. Its superconducting transition (T-c) is found at 2.6 K, exceeding the T-c of the bulk 2H phase. Using first-principles calculations, we argue that the coexistence of superconductivity and CDW within 6R-TaS2 stems from amalgamation of the properties of adjacent 1H and 1T monolayers, where the former dominates the superconducting state and the latter the CDW behavior.
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	Language		Wos	000831832100001	Publication Date	2022-07-20
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	ISSN	1530-6984	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	10.8	Times cited	8	Open Access	OpenAccess
	Notes	This work was supported by the Royal Society, the Leverhulme Trust (PLP-2018-220), the Engineering and Physical Sciences Research Council (EP/N005082/1), and European Research Council (contract 679689). The authors acknowledge the use of the facilities at the Henry Royce Institute and associated support services. J.B. is a postdoctoral fellow of Research Foundation-Flanders (FWO-Vlaanderen). Computational resources were provided by the VSC (Flemish Supercomputer Center), funded by the FWO and the Flemish Governmentdepartment EWI. This work was also performed under a transnational access provision funded by the European Union under the Horizon 2020 programme within a contract for Integrating Activities for Advanced Communities No 823717 − ESTEEM3; esteem3reported; esteem3jra			Approved	Most recent IF: 10.8
	Call Number	UA @ admin @ c:irua:189495			Serial	7077
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	Author	Ghorbanfekr-Kalashami, H.; Vasu, K.S.; Nair, R.R.; Peeters, F.M.; Neek-Amal, M.
	Title	Dependence of the shape of graphene nanobubbles on trapped substance			Type	A1 Journal article
	Year	2017	Publication	Nature communications	Abbreviated Journal	Nat Commun
	Volume	8	Issue	8	Pages	15844
	Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
	Abstract	Van der Waals (vdW) interaction between two-dimensional crystals (2D) can trap substances in high pressurized (of order 1 GPa) on nanobubbles. Increasing the adhesion between the 2D crystals further enhances the pressure and can lead to a phase transition of the trapped material. We found that the shape of the nanobubble can depend critically on the properties of the trapped substance. In the absence of any residual strain in the top 2D crystal, flat nanobubbles can be formed by trapped long hydrocarbons (that is, hexadecane). For large nanobubbles with radius 130 nm, our atomic force microscopy measurements show nanobubbles filled with hydrocarbons (water) have a cylindrical symmetry (asymmetric) shape which is in good agreement with our molecular dynamics simulations. This study provides insights into the effects of the specific material and the vdW pressure on the microscopic details of graphene bubbles.
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	Language		Wos	000403417500001	Publication Date	2017-06-16
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	ISSN	2041-1723	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	12.124	Times cited	44	Open Access
	Notes	We acknowledge fruitful discussion with Irina Grigorieva and Andre K. Geim. This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem program, the Royal Society and the Engineering and Physical Sciences Research Council, UK (EP/K016946/1). M.N.-A. was supported by Iran National Science Foundation (INSF).			Approved	Most recent IF: 12.124
	Call Number	CMT @ cmt @ c:irua:144189			Serial	4580
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