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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
Permanent link to this record



	Author	Xu, B.; Milošević, M.V.; Peeters, F.M.
	Title	Magnetic properties of vortex states in spherical superconductors			Type	A1 Journal article
	Year	2008	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	77	Issue	14	Pages	144509,1-9
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Lancaster, Pa	Editor
	Language		Wos	000255457300077	Publication Date	2008-04-07
	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	36	Open Access
	Notes				Approved	Most recent IF: 3.836; 2008 IF: 3.322
	Call Number	UA @ lucian @ c:irua:68845			Serial	1888
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	Author	Zhang, Z.; Partoens, B.; Chang, K.; Peeters, F.M.
	Title	First-principles study of transition metal impurities in Si			Type	A1 Journal article
	Year	2008	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	77	Issue	15	Pages	155201,1-8
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Lancaster, Pa	Editor
	Language		Wos	000255457400057	Publication Date	2008-04-02
	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	72	Open Access
	Notes				Approved	Most recent IF: 3.836; 2008 IF: 3.322
	Call Number	UA @ lucian @ c:irua:68846			Serial	1221
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	Author	Krstajić, P.M.; Keller, M.; Peeters, F.M.
	Title	Spin-torque effects in metallic magnetic multilayers in the ballistic regime			Type	A1 Journal article
	Year	2008	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	77	Issue	17	Pages	174428,1-7
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Lancaster, Pa	Editor
	Language		Wos	000256763800082	Publication Date	2008-05-22
	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	2	Open Access
	Notes				Approved	Most recent IF: 3.836; 2008 IF: 3.322
	Call Number	UA @ lucian @ c:irua:69635			Serial	3101
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	Author	Sidor, Y.; Partoens, B.; Peeters, F.M.
	Title	Influence of the shape and size of a quantum wire on the trion binding energy			Type	A1 Journal article
	Year	2008	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	77	Issue	20	Pages	205413,1-6
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Lancaster, Pa	Editor
	Language		Wos	000256971800099	Publication Date	2008-05-12
	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	17	Open Access
	Notes				Approved	Most recent IF: 3.836; 2008 IF: 3.322
	Call Number	UA @ lucian @ c:irua:69636			Serial	1651
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	Author	Dong, H.M.; Xu, W.; Zeng, Z.; Lu, T.C.; Peeters, F.M.
	Title	Quantum and transport conductivities in monolayer graphene			Type	A1 Journal article
	Year	2008	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	77	Issue	23	Pages	235402,1-9
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Lancaster, Pa	Editor
	Language		Wos	000257289500092	Publication Date	2008-06-03
	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	31	Open Access
	Notes				Approved	Most recent IF: 3.836; 2008 IF: 3.322
	Call Number	UA @ lucian @ c:irua:69637			Serial	2771
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	Author	Zhang, Z.Z.; Peeters, F.M.
	Title	Tuning of energy levels and optical properties of graphene quantum dots			Type	A1 Journal article
	Year	2008	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	77	Issue		Pages	235411,1-5
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Lancaster, Pa	Editor
	Language		Wos	000257289500101	Publication Date	2008-06-06
	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	228	Open Access
	Notes				Approved	Most recent IF: 3.836; 2008 IF: 3.322
	Call Number	UA @ lucian @ c:irua:69638			Serial	3750
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	Author	Masir, M.R.; Vasilopoulos, P.; Matulis, A.; Peeters, F.M.
	Title	Direction-dependent tunneling through nanostructured magnetic barriers in graphene			Type	A1 Journal article
	Year	2008	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	77	Issue	23	Pages	235443,1-11
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Lancaster, Pa	Editor
	Language		Wos	000257289500133	Publication Date	2008-06-27
	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	212	Open Access
	Notes				Approved	Most recent IF: 3.836; 2008 IF: 3.322
	Call Number	UA @ lucian @ c:irua:69639			Serial	727
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	Author	Zhao, H.J.; Misko, V.R.; Peeters, F.M.; Oboznov, V.; Dubonos, S.V.; Grigorieva, I.V.
	Title	Vortex states in mesoscopic superconducting squares: formation of vortex shells			Type	A1 Journal article
	Year	2008	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	78	Issue	10	Pages	104517
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	We analyze theoretically and experimentally vortex configurations in mesoscopic superconducting squares. Our theoretical approach is based on the analytical solution of the London equation using Green's-function method. The potential-energy landscape found for each vortex configuration is then used in Langevin-type molecular-dynamics simulations to obtain stable vortex configurations. Metastable states and transitions between them and the ground state are analyzed. We present our results of the first direct visualization of vortex patterns in micrometer-sized Nb squares, using the Bitter decoration technique. We show that the filling rules for vortices in squares with increasing applied magnetic field can be formulated, although in a different manner than in disks, in terms of formation of vortex “shells”.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000259690400093	Publication Date	2008-09-18
	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	39	Open Access
	Notes				Approved	Most recent IF: 3.836; 2008 IF: 3.322
	Call Number	UA @ lucian @ c:irua:102608			Serial	3890
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	Author	Kálmán, O.; Földi, P.; Benedict, M.G.; Peeters, F.M.
	Title	Magnetoconductance of rectangular arrays of quantum rings			Type	A1 Journal article
	Year	2008	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	78	Issue	12	Pages	125306-125306,10
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Electron transport through multiterminal rectangular arrays of quantum rings is studied in the presence of Rashba-type spin-orbit interaction (SOI) and of a perpendicular magnetic field. Using the analytic expressions for the transmission and reflection coefficients for single rings we obtain the conductance through such arrays as a function of the SOI strength, of the magnetic flux, and of the wave vector k of the incident electron. Due to destructive or constructive spin interferences caused by the SOI, the array can be totally opaque for certain ranges of k, while there are parameter values where it is completely transparent. Spin resolved transmission probabilities show nontrivial spin transformations at the outputs of the arrays. When pointlike random scattering centers are placed between the rings, the Aharonov-Bohm peaks split, and an oscillatory behavior of the conductance emerges as a function of the SOI strength.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000259691500047	Publication Date	2008-09-05
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1098-0121;1550-235X;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.836	Times cited	31	Open Access
	Notes				Approved	Most recent IF: 3.836; 2008 IF: 3.322
	Call Number	UA @ lucian @ c:irua:94598			Serial	1913
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	Author	Titantah, J.T.; Lamoen, D.; Schowalter, M.; Rosenauer, A.
	Title	Size effects and strain state of Ga_1-xIn_xAs/GaAs multiple quantum wells: Monte Carlo study			Type	A1 Journal article
	Year	2008	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	78	Issue	16	Pages	165326,1-165326,7
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	The effect of the size of the GaAs barrier and the Ga1−xInxAs well on the structural properties of a Ga1−xInxAs/GaAs multiple quantum well structure is investigated using the Metropolis Monte Carlo approach based on a well-parametrized Tersoff potential. It is found that within the well the Ga-As and In-As bond lengths undergo contractions whose magnitude increases with increasing In content in sharp contrast with bond-length variations in the bulk Ga1−xInxAs systems. For fixed barrier size and In content, the contraction of the bonds is also found to increase with increasing size of the well. Using the local atomic structure of the heterostructures, a more local analysis of the strain state of the systems is given and comparison with the prediction of macroscopic continuum elasticity theory shows deviations from the latter.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Lancaster, Pa	Editor
	Language		Wos	000260574500084	Publication Date	2008-10-28
	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				Approved	Most recent IF: 3.836; 2008 IF: 3.322
	Call Number	UA @ lucian @ c:irua:72920			Serial	3036
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	Author	Salje, E.K.H.; Zhang, H.; Idrissi, H.; Schryvers, D.; Carpenter, M.A.; Moya, X.; Planes, A.
	Title	Mechanical resonance of the austenite/martensite interface and the pinning of the martensitic microstructures by dislocations in Cu_74.08Al_23.13Be_2.79			Type	A1 Journal article
	Year	2009	Publication	Physical review: B: condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	80	Issue	13	Pages	134114,1-1134114,8
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	A single crystal of Cu74.08Al23.13Be2.79 undergoes a martensitic phase transition at 246 and 232 K under heating and cooling, respectively. The phase fronts between the austenite and martensite regions of the sample are weakly mobile with a power-law resonance under external stress fields. Surprisingly, the martensite phase is elastically much harder than the austenite phase showing that interfaces between various crystallographic variants are strongly pinned and cannot be moved by external stress while the phase boundary between the austenite and martensite regions in the sample remains mobile. This unusual behavior was studied by dynamical mechanical analysis (DMA) and resonant ultrasound spectroscopy. The remnant strain, storage modulus, and internal friction were recorded simultaneously for different applied forces in DMA. With increasing forces, the remnant strain increases monotonously while the internal friction peak height shows a minimum at 300 mN. Transmission electron microscopy shows that the pinning is generated by dislocations which are inherited from the austenite phase.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Lancaster, Pa	Editor
	Language		Wos	000271351300033	Publication Date	2009-10-22
	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	38	Open Access
	Notes	Multimat			Approved	Most recent IF: 3.836; 2009 IF: 3.475
	Call Number	UA @ lucian @ c:irua:78542			Serial	1975
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	Author	Piacente, G.; Hai, G.Q.; Peeters, F.M.
	Title	Continuous structural transitions in quasi-one-dimensional classical Wigner crystals			Type	A1 Journal article
	Year	2010	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	81	Issue	2	Pages
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	We study the structural phase transitions in confined systems of strongly interacting particles. We consider infinite quasi-one-dimensional systems with different pairwise repulsive interactions in the presence of an external confinement following a power law. Within the framework of Landaus theory, we find the necessary conditions to observe continuous transitions and demonstrate that the only allowed continuous transition is between the single- and the double-chain configurations and that it only takes place when the confinement is parabolic. We determine analytically the behavior of the system at the transition point and calculate the critical exponents. Furthermore, we perform Monte Carlo simulations and find a perfect agreement between theory and numerics.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Lancaster, Pa	Editor
	Language		Wos	000274002100035	Publication Date	2010-01-19
	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	37	Open Access
	Notes	; The authors acknowledge FAPESP and CNPq (Brazil), the Belgian Science Policy (IAP) and the Flemish Science Foundation (FWO-Vl) (Belgium) for financial support. ;			Approved	Most recent IF: 3.836; 2010 IF: 3.774
	Call Number	UA @ lucian @ c:irua:81243			Serial	493
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	Author	Pogosov, W.V.; Zhao, H.J.; Misko, V.R.; Peeters, F.M.
	Title	Kink-antikink vortex transfer in periodic-plus-random pinning potential : theoretical analysis and numerical experiments			Type	A1 Journal article
	Year	2010	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	81	Issue	2	Pages
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The influence of random pinning on the vortex dynamics in a periodic square potential under an external drive is investigated. Using numerical experiments and theoretical approach, we found several dynamical regimes of vortex motion that are different from the ones for a regular pinning potential. Vortex transfer is controlled by kinks and antikinks, which either pre-exist in the system or appear spontaneously in pairs and then propagate. When kinks and antikinks collide, they annihilate. We provide clear physical interpretations of the observed features.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Lancaster, Pa	Editor
	Language		Wos	000274002100087	Publication Date	2010-01-19
	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	10	Open Access
	Notes	; This work was supported by the “Odysseus” Program of the Flemish government, FWO-Vl, and IAP. W.V.P. acknowledges support from RFBR (Contract No. 09-02-00248). ;			Approved	Most recent IF: 3.836; 2010 IF: 3.774
	Call Number	UA @ lucian @ c:irua:81251			Serial	1761
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	Author	Zhang, L.; Turner, S.; Brosens, F.; Verbeeck, J.
	Title	Model-based determination of dielectric function by STEM low-loss EELS			Type	A1 Journal article
	Year	2010	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	81	Issue	3	Pages	035102
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT); Theory of quantum systems and complex systems
	Abstract	Dielectric properties of materials are crucial in describing the electromagnetic response of materials. As devices are becoming considerably smaller than the optical wavelength, the conventional measuring methods based on optical response are limited by their spatial resolution. Electron energy loss spectroscopy performed in a scanning transmission electron microscope is a good alternative to obtain the dielectric properties with excellent spatial resolution. Due to the overlap of diffraction discs in scanning transmission electron microscopy, it is difficult to apply conventional experimental settings to suppress retardation losses. In this contribution, a relativistic dielectric model for the loss function is presented which is used in a model based optimization scheme to estimate the complex dielectric function of a material. The method is applied to experiments on bulk diamond and SrTiO3 and shows a good agreement with optical reference data when retardation effects are included. Application of this technique to nanoparticles is possible but several theoretical assumptions made in the model of the loss function are violated and interpretation becomes problematic.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Lancaster, Pa	Editor
	Language		Wos	000274002300027	Publication Date	2010-01-08
	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	9	Open Access
	Notes	Esteem – 026019; Fwo			Approved	Most recent IF: 3.836; 2010 IF: 3.774
	Call Number	UA @ lucian @ c:irua:81258UA @ admin @ c:irua:81258			Serial	2098
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	Author	Nistor, S.V.; Stefan, M.; Nistor, L.C.; Goovaerts, E.; Van Tendeloo, G.
	Title	Incorporation and localization of substitutional Mn²⁺ ions in cubic ZnS quantum dots			Type	A1 Journal article
	Year	2010	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	81	Issue	3	Pages	035336,1-035336,6
	Keywords	A1 Journal article; Nanostructured and organic optical and electronic materials (NANOrOPT); Electron microscopy for materials research (EMAT)
	Abstract	Multifrequency electron paramagnetic resonance (EPR) and high resolution transmission electron microscopy (HRTEM) investigations were performed on small (2 nm) cubic ZnS nanocrystals (quantum dotsQDs) doped with 0.2% mol Mn2+, self-assembled into a mesoporous structure. The EPR data analysis shows that the substitutional Mn2+ ions are localized at Zn2+ sites subjected to a local axial lattice distortion, resulting in the observed zero-field-splitting parameter \|D\|=41×10−4 cm−1. The local distortion is attributed to the presence in the second shell of ligands of a stacking fault or twin, which alters the normal stacking sequence of the cubic structure. The HRTEM results confirm the presence of such extended planar defects in a large percentage of the investigated QDs, which makes possible the proposed substitutional Mn2+ impurity ions localization model. Based on these results it is suggested that the high doping levels of Mn2+ ions observed in cubic ZnS and possible in other II-VI semiconductor QDs prepared at low temperatures can be explained by the assistance of the extended lattice defects in the impurities incorporation.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000277970900007	Publication Date	2010-01-29
	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	55	Open Access
	Notes	Fwo			Approved	Most recent IF: 3.836; 2010 IF: 3.774
	Call Number	UA @ lucian @ c:irua:83649			Serial	1597
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	Author	Zarenia, M.; Pereira, J.M.; Chaves, A.; Peeters, F.M.; Farias, G.A.
	Title	Simplified model for the energy levels of quantum rings in single layer and bilayer graphene			Type	A1 Journal article
	Year	2010	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	81	Issue	4	Pages	045431,1-045431,9
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Within a minimal model, we present analytical expressions for the eigenstates and eigenvalues of carriers confined in quantum rings in monolayer and bilayer graphene. The calculations were performed in the context of the continuum model by solving the Dirac equation for a zero width ring geometry, i.e., by freezing out the carrier radial motion. We include the effect of an external magnetic field and show the appearance of Aharonov-Bohm oscillations and of a nonzero gap in the spectrum. Our minimal model gives insight on the energy spectrum of graphene-based quantum rings and models different aspects of finite width rings.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000277186000010	Publication Date	2010-01-29
	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	76	Open Access
	Notes	; This work was supported by the Flemish Science Foundation (FWO-Vl), the Belgian Science Policy (IAP), the Bilateral program between Flanders and Brazil, and the Brazilian Council for Research (CNPq). ;			Approved	Most recent IF: 3.836; 2010 IF: 3.774
	Call Number	UA @ lucian @ c:irua:82866			Serial	3005
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	Author	Xu, B.; Milošević, M.V.; Peeters, F.M.
	Title	Calorimetric properties of mesoscopic superconducting disks, rings, and cylinders			Type	A1 Journal article
	Year	2010	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	81	Issue	6	Pages	064501,1-064501,10
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The thermal signatures of superconductivity in mesoscopic disks, rings and cylinders are calculated within the Ginzburg-Landau theory. In an applied perpendicular magnetic field H the heat capacity of mesoscopic samples shows a strong dependence on the realized vortex state; discontinuities are found at the critical field for different vorticities, as well as at the superconducting-to-normal state transition. The same applies to the intermediate state of type-I superconductors. Even the subtle changes in the fluxoid distribution inside the sample leave clear signatures on heat capacity, which is particularly useful for fully three-dimensional samples whose interior is often inaccessible by magnetometry. The heat-capacity jump ΔC(H) at the critical temperature exhibits quasiperiodic modulations as a function of magnetic field. In mesoscopic superconducting rings, these oscillations provide calorimetric verification of the Little-Parks effect.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000274998100091	Publication Date	2010-02-01
	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	17	Open Access
	Notes	; We are grateful to O. Bourgeois for useful discussions. This work was supported by the Flemish Science Foundation (FWO-VI), the Interuniversity Attraction Poles (IAP) Program-Belgian State-Belgian Science Policy, ESF-JSPS NES program and the ESF-AQDJJ network. ;			Approved	Most recent IF: 3.836; 2010 IF: 3.774
	Call Number	UA @ lucian @ c:irua:81766			Serial	271
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	Author	Barbier, M.; Vasilopoulos, P.; Peeters, F.M.
	Title	Extra Dirac points in the energy spectrum for superlattices on single-layer graphene			Type	A1 Journal article
	Year	2010	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	81	Issue	7	Pages	075438,1-075438,7
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	We investigate the emergence of extra Dirac points in the electronic structure of a periodically spaced barrier system, i.e., a superlattice, on single-layer graphene, using a Dirac-type Hamiltonian. Using square barriers allows us to find analytic expressions for the occurrence and location of these new Dirac points in k space and for the renormalization of the electron velocity near them in the low-energy range. In the general case of unequal barrier and well widths the new Dirac points move away from the Fermi level and for given heights of the potential barriers there is a minimum and maximum barrier width outside of which the new Dirac points disappear. The effect of these extra Dirac points on the density of states and on the conductivity is investigated.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000274998200133	Publication Date	2010-02-25
	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	211	Open Access
	Notes	; This work was supported by IMEC, the Flemish Science Foundation (FWO-Vl), the Belgian Science Policy (IAP), the Brazilian Council for Research (CNPq), and the Canadian NSERC Grant No. OGP0121756. ;			Approved	Most recent IF: 3.836; 2010 IF: 3.774
	Call Number	UA @ lucian @ c:irua:81767			Serial	1159
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	Author	Verbeeck, J.; Bals, S.; Lamoen, D.; Luysberg, M.; Huijben, M.; Rijnders, G.; Brinkman, A.; Hilgenkamp, H.; Blank, D.H.A.; Van Tendeloo, G.
	Title	Electronic reconstruction at n-type SrTiO₃/LaAlO₃ interfaces			Type	A1 Journal article
	Year	2010	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	81	Issue	8	Pages	085113,1-085113,6
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	Electron-energy-loss spectroscopy (EELS) is used to investigate single layers of LaAlO3 grown on SrTiO3 having an n-type interface as well as multilayers of LaAlO3 and SrTiO3 in which both n- and p-type interfaces occur. Only minor changes in Ti valence at the n-type interface are observed. This finding seems to contradict earlier experiments for other SrTiO3/LaAlO3 systems where large deviations in Ti valency were assumed to be responsible for the conductivity of these interfaces. Ab initio calculations have been carried out in order to interpret our EELS results. Using the concept of Bader charges, it is demonstrated that the so-called polar discontinuity is mainly resolved by lattice distortions and to a far lesser extent by changes in valency for both single layer and multilayer geometries.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000275053300040	Publication Date	2010-02-18
	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	25	Open Access
	Notes	Esteem 026019; Fwo			Approved	Most recent IF: 3.836; 2010 IF: 3.774
	Call Number	UA @ lucian @ c:irua:81768UA @ admin @ c:irua:81768			Serial	1005
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	Author	Doria, M.M.; Romaguera, A.R. de C.; Peeters, F.M.
	Title	Vortex patterns in a mesoscopic superconducting rod with a magnetic dot			Type	A1 Journal article
	Year	2010	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	81	Issue	10	Pages	104529,1-104529,11
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	We study a mesoscopic superconducting rod with a magnetic dot on its top having its moment oriented along the axis of symmetry. We study the dependence of the vortex pattern with the height and find that for very short and very long rods, the vortex pattern acquires a simple structure, consisting of giant and of multivortex states, respectively. In the long limit, the most stable configuration consists of two vortices, that reach the lateral surface of the rod diametrically opposed. The long rod shows reentrant behavior within some range of its radius and of the dots magnetic moment. Our results are obtained within the Ginzburg-Landau approach in the limit of no magnetic shielding.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000276248700123	Publication Date	2010-03-31
	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	; The three authors acknowledge CNPq and the bilateral program between Brazil and Flanders for financial support. They also make the following acknowledgments for financial support: A. R. de C. Romaguera to FACEPE, M. M. Doria to FAPERJ, and F. M. Peeters to the Flemish Science Foundation (FWO-Vl), the Belgian Science Policy (IUAP), and the ESF-AQDJJ network. ;			Approved	Most recent IF: 3.836; 2010 IF: 3.774
	Call Number	UA @ lucian @ c:irua:82272			Serial	3877
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	Author	Xu, T.; Nys, J.-P.; Addad, A.; Lebedev, O.I.; Urbieta, A.; Salhi, B.; Berthe, M.; Grandidier, B.; Stievenard, D.
	Title	Faceted sidewalls of silicon nanowires: Au-induced structural reconstructions and electronic properties			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	115403,1-115403,10
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	Si nanowires with a ⟨111⟩ orientation, synthesized by vapor-liquid-solid process with low silane partial pressure reactant and gold as the catalyst, are known to exhibit sawtooth facets containing gold adsorbates. We report herein the study of the nanowire morphology by means of transmission electron microscopy and scanning tunneling microscopy. The nanowires consist of faceted sidewalls. The number of the sidewalls changes from 12 to 6 along the growth axis, giving rise to nanowires with an irregular hexagonal cross section at their base. The sidewalls are covered with Au-rich clusters. Their facets also exhibit atomic structures that reveal the presence of gold, resulting from the diffusion of gold during the growth. Based on these observations, the tapering of the nanowire is found to be related to two contributions: the reduction in the catalyst particle size during the growth and lateral overgrowth from the direct incorporation of Si species onto the nanowire sidewalls. Because the rearrangement of atoms at surfaces and interfaces might affect the growth kinetics, the trigonal symmetry as well as the higher lateral growth rate on the widest sidewalls are explained from the existence of an interfacial atomic structure with two inequivalent parts in the unit cell. Finally, spectroscopic measurements were performed on the major facets and revealed a metallic behavior at 77 K.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000276248800116	Publication Date	2010-03-03
	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	42	Open Access
	Notes				Approved	Most recent IF: 3.836; 2010 IF: 3.774
	Call Number	UA @ lucian @ c:irua:82273			Serial	1168
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	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
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	Author	Branchaud, S.; Kam, A.; Zawadzki, P.; Peeters, F.M.; Sachrajda, A.S.
	Title	Transport detection of quantum Hall fluctuations in graphene			Type	A1 Journal article
	Year	2010	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	81	Issue	12	Pages	121406,1-121406,4
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Low-temperature magnetoconductance measurements were made in the vicinity of the charge neutrality point (CNP). Two origins for the fluctuations were identified close to the CNP. At very low magnetic fields there exist only mesoscopic magnetoconductance quantum interference features which develop rapidly as a function of density. At slightly higher fields (>0.5 T), close to the CNP, additional fluctuations track the quantum Hall (QH) sequence expected for monolayer graphene. These additional features are attributed to effects of locally charging individual QH localized states. These effects reveal a precursor to the quantum Hall effect since, unlike previous transport observations of QH dot charging effects, they occur in the absence of quantum Hall plateaus or Shubnikov-de Haas oscillations. From our transport data we are able to extract parameters that characterize the inhomogeneities in our device.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000276248900026	Publication Date	2010-03-09
	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	25	Open Access
	Notes	; We would like to acknowledge important motivating discussions with Louis Gaudreau, Ghislain Granger, Pawel Hawrylak, Devrim Guclu, Josh Folk, and Mark Lundeberg. A. S. S. and F. M. P. acknowledge funding from CIFAR. A. S. S. and S. B. acknowledge assistance from NSERC. ;			Approved	Most recent IF: 3.836; 2010 IF: 3.774
	Call Number	UA @ lucian @ c:irua:82275			Serial	3723
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	Author	Lin, N.S.; Misko, V.R.; Peeters, F.M.
	Title	Dynamics of multishell vortex structures in mesoscopic superconducting Corbino disks			Type	A1 Journal article
	Year	2010	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	81	Issue	13	Pages	134504,1-134504,11
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	We study the dynamics of vortex shells in mesoscopic superconducting Corbino disks, where vortices form shells as recently observed in micrometer-sized Nb disks. Due to the interplay between the vortex-vortex interaction, the gradient Lorentz force and the (in)commensurability between the numbers of vortices in shells, the process of angular melting of vortex-shell configurations becomes complex. Angular melting can start either from the center of the disk (where the shear stress is maximum) or from its boundary (where the shear stress is minimum) depending on the specific vortex configuration. Furthermore, we found that two kinds of defects can exist in such vortex-shell structures: intrashell and intershell defects. An intrashell defect may lead to an inverse dynamic behavior, i.e., one of the vortex shells under a stronger driving force can rotate slower than the adjacent shell that is driven by a weaker Lorentz force. An intershell defect always locks more than two shells until the gradient of the Lorentz force becomes large enough to break the rigid-body rotation of the locked shells. Such a lock-unlock process leads to hysteresis in the angular velocities of the shells.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000277207900079	Publication Date	2010-04-02
	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	11	Open Access
	Notes	; This work was supported by the “Odysseus” program of the Flemish Government and the Flemish Science Foundation (FWO-V1), the Interuniversity Attraction Poles (IAP) Programme-Belgian State-Belgian Science Policy, and the FWO-V1. ;			Approved	Most recent IF: 3.836; 2010 IF: 3.774
	Call Number	UA @ lucian @ c:irua:82803			Serial	779
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	Author	Chen, Y.; Shanenko, A.A.; Peeters, F.M.
	Title	Hollow nanocylinder: multisubband superconductivity induced by quantum confinement			Type	A1 Journal article
	Year	2010	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	81	Issue	13	Pages	134523-134523:11
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Quantization of the transverse electron motion in high-quality superconducting metallic nanowires and nanofilms results in the formation of well-distinguished single-electron subbands. They shift in energy with changing thickness, which is known to cause quantum-size superconducting oscillations. The formation of multiple subbands results in a multigap structure induced by the interplay between quantum confinement and Andreev mechanism. We investigate multisubband superconductivity in a hollow nanocylinder by numerically solving the Bogoliubov-de Gennes equations. When changing the inner radius and thickness of the hollow nanocylinder, we find a crossover from an irregular pattern of quantum-size superconducting oscillations, typical of nanowires, to an almost regular regime, specific for superconducting nanofilms. At this crossover the multigap structure becomes degenerate. The ratio of the critical temperature to the energy gap increases and approaches its bulk value while being reduced by 20-30% due to Andreev-type states driven by quantum confinement in the irregular regime.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Lancaster, Pa	Editor
	Language		Wos	000277207900098	Publication Date	2010-04-26
	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	21	Open Access
	Notes	; This work was supported by the Flemish Science Foundation (FWO-VI), the Interuniversity Attraction Poles Programme, Belgian States, Belgian Science Policy (IAP) and the ESF-AQDJJ network. ;			Approved	Most recent IF: 3.836; 2010 IF: 3.774
	Call Number	UA @ lucian @ c:irua:95623			Serial	1481
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	Author	Berdiyorov, G.R.; Milošević, M.V.; Peeters, F.M.
	Title	Vortices induced in a superconducting loop by asymmetric kinetic inductance and their detection in transport measurements			Type	A1 Journal article
	Year	2010	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	81	Issue	14	Pages	144511,1-144511,5
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Using time-dependent Ginzburg-Landau theory, we study the dynamic properties of a rectangular superconducting loop, which are found to depend on the position of the current leads. For asymmetric positioning of the leads, different kinetic inductance of the two paths for injected electric current leads to different critical conditions in the two branches. System self-regulates by allowing vortex entry, as vortex currents bring equilibration between the two current flows and the conventional resistive state can be realized. We also demonstrate that individual vortex entry in the loop can be detected by measuring the voltage between normal-metal leads, for applied currents comparable in magnitude to the screening currents.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000277210200107	Publication Date	2010-04-21
	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	18	Open Access
	Notes	; This work was supported by the Flemish Science Foundation (FWO-Vl), the Belgian Science Policy (IAP), the ESF-NES program, and the ESF-AQDJJ network. G.R.B. acknowledges support from FWO-Vlaanderen. The authors thank S. Michotte for useful discussions. ;			Approved	Most recent IF: 3.836; 2010 IF: 3.774
	Call Number	UA @ lucian @ c:irua:82804			Serial	3901
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	Author	Jorissen, K.; Rehr, J.J.; Verbeeck, J.
	Title	Multiple scattering calculations of relativistic electron energy loss spectra			Type	A1 Journal article
	Year	2010	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	81	Issue	15	Pages	155108,1-155108,6
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	A generalization of the real-space Greens-function approach is presented for ab initio calculations of relativistic electron energy loss spectra (EELS) which are particularly important in anisotropic materials. The approach incorporates relativistic effects in terms of the transition tensor within the dipole-selection rule. In particular, the method accounts for relativistic corrections to the magic angle in orientation resolved EELS experiments. The approach is validated by a study of the graphite C K edge, for which we present an accurate magic angle measurement consistent with the predicted value.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000277210500038	Publication Date	2010-04-13
	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	24	Open Access
	Notes	Fwo; Esteem 026019			Approved	Most recent IF: 3.836; 2010 IF: 3.774
	Call Number	UA @ lucian @ c:irua:82805UA @ admin @ c:irua:82805			Serial	2230
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	Author	Tsirlin, A.A.; Nath, R.; Abakumov, A.M.; Shpanchenko, R.V.; Geibel, C.; Rosner, H.
	Title	Frustrated square lattice with spatial anisotropy: crystal structure and magnetic properties of PbZnVO(PO₄)₂			Type	A1 Journal article
	Year	2010	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	81	Issue	17	Pages	174424,1-174424,13
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	Crystal structure and magnetic properties of the layered vanadium phosphate PbZnVO(PO4)2 are studied using x-ray powder diffraction, magnetization and specific-heat measurements, as well as band-structure calculations. The compound resembles AA′VO(PO4)2 vanadium phosphates and fits to the extended frustrated square-lattice model with the couplings J1, J1′ between nearest neighbors and J2, J2′ between next-nearest neighbors. The temperature dependence of the magnetization yields estimates of averaged nearest-neighbor and next-nearest-neighbor couplings, J̅ 1≃−5.2 K and J̅ 2≃10.0 K, respectively. The effective frustration ratio α=J̅ 2/J̅ 1 amounts to −1.9 and suggests columnar antiferromagnetic ordering in PbZnVO(PO4)2. Specific-heat data support the estimates of J̅ 1 and J̅ 2 and indicate a likely magnetic ordering transition at 3.9 K. However, the averaged couplings underestimate the saturation field, thus pointing to the spatial anisotropy of the nearest-neighbor interactions. Band-structure calculations confirm the identification of ferromagnetic J1, J1′ and antiferromagnetic J2, J2′ in PbZnVO(PO4)2 and yield (J1′−J1)≃1.1 K in excellent agreement with the experimental value of 1.1 K, deduced from the difference between the expected and experimentally measured saturation fields. Based on the comparison of layered vanadium phosphates with different metal cations, we show that a moderate spatial anisotropy of the frustrated square lattice has minor influence on the thermodynamic properties of the model. We discuss relevant geometrical parameters, controlling the exchange interactions in these compounds and propose a strategy for further design of strongly frustrated square-lattice materials.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000278141600082	Publication Date	2010-05-25
	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	27	Open Access
	Notes				Approved	Most recent IF: 3.836; 2010 IF: 3.774
	Call Number	UA @ lucian @ c:irua:83384			Serial	1294
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	Author	Kosimov, D.P.; Dzhurakhalov, A.A.; Peeters, F.M.
	Title	Carbon clusters: from ring structures to nanographene			Type	A1 Journal article
	Year	2010	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	81	Issue	19	Pages	195414,1-195414,12
	Keywords	A1 Journal article; Condensed Matter Theory (CMT); Integrated Molecular Plant Physiology Research (IMPRES); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	The lowest-energy configurations of Cn(n≤55) clusters are obtained using the energy-minimization technique with the conjugate gradient method where a modified Brenner potential is invoked to describe the carbon and hydrocarbon interaction. We found that the ground-state configuration consists of a single ring for small number of C atoms and multiring structures are found with increasing n, which can be in planar, bowl-like or caplike form. Contrary to previous predictions, the binding energy Eb does not show even-odd oscillations and only small jumps are found in the Eb(n) curve as a consequence of specific types of edges or equivalently the number of secondary atoms. We found that hydrogenation of the edge atoms may change the ground-state configuration of the nanocluster. In both cases we determined the magic clusters. Special attention is paid to trigonal and hexagonal shaped carbon clusters and to clusters having a graphenelike configuration. Trigonal clusters are never the ground state while hexagonal-shaped clusters are only the ground state when they have zigzag edges.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000278142000103	Publication Date	2010-05-10
	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	55	Open Access
	Notes	; This work was supported by the Belgian Science Policy (IAP) and the Flemish Science Foundation (FWO-V1). ;			Approved	Most recent IF: 3.836; 2010 IF: 3.774
	Call Number	UA @ lucian @ c:irua:83385			Serial	278
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