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	Author	Aierken, Y.; Leenaerts, O.; Peeters, F.M.
	Title	Intrinsic magnetism in penta-hexa-graphene: A first-principles study			Type	A1 Journal article
	Year	2016	Publication	Physical review B	Abbreviated Journal	Phys Rev B
	Volume	94	Issue	15	Pages	155410
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Recently, several monolayer carbon allotropes have been proposed. The magnetic properties of these metal-free materials are investigated, and we explore a special type of all carbon system having an intrinsic magnetic ground state. The structure is composed of mixing pentagonal and hexagonal rings of carbon atoms, such that the unit cell consists of eleven atoms, where two C atoms each have an unpaired electron each with a local magnetic moment. The antiferromagnetic (AFM) state has a lower energy than the ferromagnetic (FM) one. However, a strain-driven transition to the FM ground state is possible. The application of strain not only lowers the energy of the FM state but it also induces an energy barrier of about 13 meV/(magnetic atom) to protect the FM state from excitation. Our findings based on first-principles calculations will motivate other works on similar metal-free magnetic monolayer materials and will have an impact on their possible applications in spintronic devices.
	Address
	Corporate Author				Thesis
	Publisher	American Physical Society	Place of Publication	New York, N.Y	Editor
	Language		Wos	000385623700006	Publication Date	2016-10-10
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2469-9969; 2469-9950	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 Fonds Wetenschappelijk Onderzoek (FWO-Vl). The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center), funded by the Research Foundation-Flanders (FWO) and the Flemish Government-department EWI. ;			Approved	Most recent IF: 3.836
	Call Number	UA @ lucian @ c:irua:144641			Serial	4665
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	Author	Çakir, D.; Sevik, C.; Gulseren, O.; Peeters, F.M.
	Title	Mo2C as a high capacity anode material: a first-principles study			Type	A1 Journal article
	Year	2016	Publication	Journal of materials chemistry A : materials for energy and sustainability	Abbreviated Journal	J Mater Chem A
	Volume	4	Issue	16	Pages	6029-6035
	Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
	Abstract	The adsorption and diffusion of Li, Na, K and Ca atoms on a Mo2C monolayer are systematically investigated by using first principles methods. We found that the considered metal atoms are strongly bound to the Mo2C monolayer. However, the adsorption energies of these alkali and earth alkali elements decrease as the coverage increases due to the enhanced repulsion between the metal ions. We predict a significant charge transfer from the ad-atoms to the Mo2C monolayer, which indicates clearly the cationic state of the metal atoms. The metallic character of both pristine and doped Mo2C ensures a good electronic conduction that is essential for an optimal anode material. Low migration energy barriers are predicted as small as 43 meV for Li, 19 meV for Na and 15 meV for K, which result in the very fast diffusion of these atoms on Mo2C. For Mo2C, we found a storage capacity larger than 400 mA h g(-1) by the inclusion of multilayer adsorption. Mo2C expands slightly upon deposition of Li and Na even at high concentrations, which ensures the good cyclic stability of the atomic layer. The calculated average voltage of 0.68 V for Li and 0.30 V for Na ions makes Mo2C attractive for low charging voltage applications.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Cambridge	Editor
	Language		Wos	000374790700033	Publication Date	2016-03-18
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2050-7488; 2050-7496	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	8.867	Times cited	202	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. C. S. acknowledges the support from Turkish Academy of Sciences (TUBA-GEBIP). C. S acknowledges the support from Anadolu University (Grant No. 1407F335). We acknowledge the support from TUBITAK, The Scientific and Technological Research Council of Turkey (Grant No. 115F024). ;			Approved	Most recent IF: 8.867
	Call Number	UA @ lucian @ c:irua:144763			Serial	4669
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	Author	Wu, K.; Torun, E.; Sahin, H.; Chen, B.; Fan, X.; Pant, A.; Wright, D.P.; Aoki, T.; Peeters, F.M.; Soignard, E.; Tongay, S.
	Title	Unusual lattice vibration characteristics in whiskers of the pseudo-one-dimensional titanium trisulfide TiS3			Type	A1 Journal article
	Year	2016	Publication	Nature communications	Abbreviated Journal	Nat Commun
	Volume	7	Issue		Pages	12952
	Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
	Abstract	Transition metal trichalcogenides form a class of layered materials with strong in-plane anisotropy. For example, titanium trisulfide (TiS3) whiskers are made out of weakly interacting TiS3 layers, where each layer is made of weakly interacting quasi-one-dimensional chains extending along the b axis. Here we establish the unusual vibrational properties of TiS3 both experimentally and theoretically. Unlike other two-dimensional systems, the Raman active peaks of TiS3 have only out-of-plane vibrational modes, and interestingly some of these vibrations involve unique rigid-chain vibrations and S-S molecular oscillations. High-pressure Raman studies further reveal that the A(g)(S-S) S-S molecular mode has an unconventional negative pressure dependence, whereas other peaks stiffen as anticipated. Various vibrational modes are doubly degenerate at ambient pressure, but the degeneracy is lifted at high pressures. These results establish the unusual vibrational properties of TiS3 with strong in-plane anisotropy, and may have relevance to understanding of vibrational properties in other anisotropic two-dimensional material systems.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000385444300004	Publication Date	2016-09-22
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2041-1723	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	12.124	Times cited	50	Open Access
	Notes	; S.T. acknowledges support from the National Science Foundation (DMR-1552220) and (CMMI-1561839). F.M.P., H.S. and E.T. were supported by the Flemish Science Foundation (FWO-Vl). Computational resources were partially provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e Infrastructure). H.S. acknowledges support from Bilim Akademisi-The Science Academy, Turkey under the BAGEP programme. F.P. acknowledges the funding from Flemish Science Foundation (FWO-Vl). K.W. acknowledges helpful discussions with H. Cai, W. Kong and X. Meng. We gratefully acknowledge the use of facilities within the LeRoy Eyring Center for Solid State Science at Arizona State University. ;			Approved	Most recent IF: 12.124
	Call Number	UA @ lucian @ c:irua:144662			Serial	4700
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	Author	Berdiyorov, G.R.; Mortazavi, B.; Ahzi, S.; Peeters, F.M.; Khraisheh, M.K.
	Title	Effect of straining graphene on nanopore creation using Si cluster bombardment: A reactive atomistic investigation			Type	A1 Journal article
	Year	2016	Publication	Journal of applied physics	Abbreviated Journal	J Appl Phys
	Volume	120	Issue	120	Pages	225108
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Graphene nanosheets have recently received a revival of interest as a new class of ultrathin, high-flux, and energy-efficient sieving membranes because of their unique two-dimensional and atomically thin structure, good flexibility, and outstanding mechanical properties. However, for practical applications of graphene for advanced water purification and desalination technologies, the creation of well controlled, high-density, and subnanometer diameter pores becomes a key factor. Here, we conduct reactive force-field molecular dynamics simulations to study the effect of external strain on nanopore creation in the suspended graphene by bombardment with Si clusters. Depending on the size and energy of the clusters, different kinds of topography were observed in the graphene sheet. In all the considered conditions, tensile strain results in the creation of nanopores with regular shape and smooth edges. On the contrary, compressive strain increases the elastic response of graphene to irradiation that leads to the formation of net-like defective structures with predominantly carbon atom chains. Our findings show the possibility of creating controlled nanopores in strained graphene by bombardment with Si clusters. Published by AIP Publishing.
	Address
	Corporate Author				Thesis
	Publisher	American Institute of Physics	Place of Publication	New York, N.Y.	Editor
	Language		Wos	000391535900022	Publication Date	2016-12-15
	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	10	Open Access
	Notes	; ;			Approved	Most recent IF: 2.068
	Call Number	UA @ lucian @ c:irua:141451			Serial	4554
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	Author	Vagov, A.; Shanenko, A.A.; Milošević, M.V.; Axt, V.M.; Vinokur, V.M.; Aguiar, J.A.; Peeters, F.M.
	Title	Superconductivity between standard types: Multiband versus single-band materials			Type	A1 Journal article
	Year	2016	Publication	Physical review B	Abbreviated Journal	Phys Rev B
	Volume	93	Issue	93	Pages	174503
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000375527500001	Publication Date	2016-05-06
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2469-9950	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.836	Times cited	37	Open Access
	Notes	Conselho Nacional de Desenvolvimento Científico e Tecnológico, 307552/2012-8 141911/2012-3 ; Fundação de Amparo à Ciência e Tecnologia do Estado de Pernambuco, APQ-0589-1.05/08 ; U.S. Department of Energy;			Approved	Most recent IF: 3.836
	Call Number	CMT @ cmt @ c:irua:141732			Serial	4480
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	Author	Grujić, M.M.; Tadic, M.Z.; Peeters, F.M.
	Title	Chiral properties of topological-state loops			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	245432
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The angular momentum quantization of chiral gapless modes confined to a circularly shaped interface between two different topological phases is investigated. By examining several different setups, we show analytically that the angular momentum of the topological modes exhibits a highly chiral behavior, and can be coupled to spin and/or valley degrees of freedom, reflecting the nature of the interface states. A simple general one-dimensional model, valid for arbitrarily shaped loops, is shown to predict the corresponding energies and the magnetic moments. These loops can be viewed as building blocks for artificial magnets with tunable and highly diverse properties.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Lancaster, Pa	Editor
	Language		Wos	000356928200005	Publication Date	2015-06-27
	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	6	Open Access
	Notes	; This work was supported by the Ministry of Education, Science and Technological Development (Serbia), and the Fonds Wetenschappelijk Onderzoek (Belgium). ;			Approved	Most recent IF: 3.836; 2015 IF: 3.736
	Call Number	c:irua:127039			Serial	357
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	Author	Berdiyorov, G.; Harrabi, K.; Mehmood, U.; Peeters, F.M.; Tabet, N.; Zhang, J.; Hussein, I.A.; McLachlan, M.A.
	Title	Derivatization and diffusive motion of molecular fullerenes : ab initio and atomistic simulations			Type	A1 Journal article
	Year	2015	Publication	Journal of applied physics	Abbreviated Journal	J Appl Phys
	Volume	118	Issue	118	Pages	025101
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Using first principles density functional theory in combination with the nonequilibrium Green's function formalism, we study the effect of derivatization on the electronic and transport properties of C-60 fullerene. As a typical example, we consider [6,6]-phenyl-C-61-butyric acid methyl ester (PCBM), which forms one of the most efficient organic photovoltaic materials in combination with electron donating polymers. Extra peaks are observed in the density of states (DOS) due to the formation of new electronic states localized at/near the attached molecule. Despite such peculiar behavior in the DOS of an isolated molecule, derivatization does not have a pronounced effect on the electronic transport properties of the fullerene molecular junctions. Both C-60 and PCBM show the same response to finite voltage biasing with new features in the transmission spectrum due to voltage induced delocalization of some electronic states. We also study the diffusive motion of molecular fullerenes in ethanol solvent and inside poly(3-hexylthiophene) lamella using reactive molecular dynamics simulations. We found that the mobility of the fullerene reduces considerably due to derivatization; the diffusion coefficient of C-60 is an order of magnitude larger than the one for PCBM. (c) 2015 AIP Publishing LLC.
	Address
	Corporate Author				Thesis
	Publisher	American Institute of Physics	Place of Publication	New York, N.Y.	Editor
	Language		Wos	000357961000036	Publication Date	2015-07-10
	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	2	Open Access
	Notes	; K.H., U.M. and I.A.H. would like to thank the National Science, Technology and Innovation Program of KACST for funding this research under Project No. 12-ENE2379-04. They also acknowledge support from KFUPM and Research Institute. ;			Approved	Most recent IF: 2.068; 2015 IF: 2.183
	Call Number	c:irua:127098			Serial	652
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	Author	Berdiyorov, G.; Harrabi, K.; Maneval, J.P.; Peeters, F.M.
	Title	Effect of pinning on the response of superconducting strips to an external pulsed current			Type	A1 Journal article
	Year	2015	Publication	Superconductor science and technology	Abbreviated Journal	Supercond Sci Tech
	Volume	28	Issue	28	Pages	025004
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Using the anisotropic time-dependent Ginzburg-Landau theory we study the effect of ordered and disordered pinning on the time response of superconducting strips to an external current that switched on abruptly. The pinning centers result in a considerable delay of the response time of the system to such abrupt switching on of the current, whereas the output voltage is always larger when pinning is present. The resistive state in both cases are characterized either by dynamically stable phase-slip centers/lines or expanding in-time hot-spots, which are the main mechanisms for dissipation in current-carrying superconductors. We find that hot-spots are always initiated by the phase-slip state. However, the range of the applied current for the phase-slip state increases significantly when pinning is introduced. Qualitative changes are observed in the dynamics of the superconducting condensate in the presence of pinning.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Bristol	Editor
	Language		Wos	000351046300010	Publication Date	2014-12-31
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0953-2048;1361-6668;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.878	Times cited	19	Open Access
	Notes	; This work was supported by EU Marie Curie (Project No: 253057), the Flemish Science Foundation (FWO-Vl) and King Fahd University of Petroleum and Minerals, Saudi Arabia, under the IN131034 DSR project. ;			Approved	Most recent IF: 2.878; 2015 IF: 2.325
	Call Number	c:irua:125491			Serial	829
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	Author	Shylau, A.A.; Badalyan, S.M.; Peeters, F.M.; Jauho, A.P.
	Title	Electron polarization function and plasmons in metallic armchair graphene nanoribbons			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	205444
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Plasmon excitations in metallic armchair graphene nanoribbons are investigated using the random phase approximation. An exact analytical expression for the polarization function of Dirac fermions is obtained, valid for arbitrary temperature and doping. We find that at finite temperatures, due to the phase space redistribution among inter-band and intra-band electronic transitions in the conduction and valence bands, the full polarization function becomes independent of temperature and position of the chemical potential. It is shown that for a given width of nanoribbon there exists a single plasmon mode whose energy dispersion is determined by the graphene's fine structure constant. In the case of two Coulomb-coupled nanoribbons, this plasmon splits into in-phase and out-of-phase plasmon modes with splitting energy determined by the inter-ribbon spacing.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000355315400007	Publication Date	2015-05-29
	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	13	Open Access
	Notes	; The Center for Nanostructured Graphene (CNG) is sponsored by the Danish National Research Foundation (DNRF58). The work at the University of Antwerp was supported by the Flemisch Science Foundation (FWO-Vl) and the Methusalem Foundation of the Flemish Government. S.M.B. gratefully acknowledges hospitality and support from the Department of Physics at the University of Missouri. ;			Approved	Most recent IF: 3.836; 2015 IF: 3.736
	Call Number	c:irua:126403			Serial	984
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	Author	Chen, B.; Sahin, H.; Suslu, A.; Ding, L.; Bertoni, M.I.; Peeters, F.M.; Tongay, S.
	Title	Environmental changes in MoTe₂ excitonic dynamics by defects-activated molecular interaction			Type	A1 Journal article
	Year	2015	Publication	ACS nano	Abbreviated Journal	Acs Nano
	Volume	9	Issue	9	Pages	5326-5332
	Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
	Abstract	Monolayers of group VI transition metal dichalcogenides possess direct gaps in the visible spectrum with the exception of MoTe2, where its gap is suitably located in the infrared region but its stability is of particular interest, as tellurium compounds are acutely sensitive to oxygen exposure. Here, our environmental (time-dependent) measurements reveal two distinct effects on MoTe2 monolayers: For weakly luminescent monolayers, photoluminescence signal and optical contrast disappear, as if they are decomposed, but yet remain intact as evidenced by AFM and Raman measurements. In contrast, strongly luminescent monolayers retain their optical contrast for a prolonged amount of time, while their PL peak blue-shifts and PL intensity saturates to slightly lower values. Our X-ray photoelectron spectroscopy measurements and DFT calculations suggest that the presence of defects and functionalization of these defect sites with O-2 molecules strongly dictate their material properties and aging response by changing the excitonic dynamics due to deep or shallow states that are created within the optical band gap. Presented results not only shed light on environmental effects on fundamental material properties and excitonic dynamics of MoTe2 monolayers but also highlight striking material transformation for metastable 20 systems such as WTe2, silicone, and phosphorene.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000355383000068	Publication Date	2015-04-14
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1936-0851;1936-086X;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	13.942	Times cited	150	Open Access
	Notes	; This work was supported by the Arizona State University seeding program. The authors thank Hui Cai and Kedi Wu for useful discussions. We gratefully acknowledge the use of facilities at the LeRoy Eyring Center for Solid State Science at Arizona State University. This work was supported by the Flemish Science Foundation (FWO-VI) and the Methusalem Foundation of the Flemish government. H.S. is supported by a FWO Pegasus Long Marie Curie Fellowship. ;			Approved	Most recent IF: 13.942; 2015 IF: 12.881
	Call Number	c:irua:126441			Serial	1068
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	Author	Petrovic, M.D.; Peeters, F.M.
	Title	Fano resonances in the conductance of graphene nanoribbons with side gates			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	035444
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The control of side gates on the quantum electron transport in narrow graphene ribbons of different widths and edge types (armchair and zigzag) is investigated. The conductance exhibits Fano resonances with varying side gate potential. Resonant and antiresonant peaks in the conductance can be associated with the eigenstates of a closed system, and these peaks can be accurately fitted with a Fano line shape. The local density of states (LDOS) and the electron current show a specific behavior at these resonances, which depends on the ribbon edge type. In zigzag ribbons, transport is dominated by intervalley scattering, which is reflected in the transmission functions of individual modes. The side gates induce p-n interfaces near the edges at which the LDOS exhibits peaks. Near the resonance points, the electron current flows uniformly through the constriction, while near the antiresonances it creates vortices. In the armchair ribbons the LDOS spreads in areas of high potential, with current flowing near the edges.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000351217900005	Publication Date	2015-01-30
	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	17	Open Access
	Notes	; This work was supported by the Methusalem programme of the Flemish government. ;			Approved	Most recent IF: 3.836; 2015 IF: 3.736
	Call Number	c:irua:125422			Serial	1172
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	Author	da Silva, R.M.; Milošević, M.V.; Shanenko, A.A.; Peeters, F.M.; Albino Aguiar, J.
	Title	Giant paramagnetic Meissner effect in multiband superconductors			Type	A1 Journal article
	Year	2015	Publication	Scientific reports	Abbreviated Journal	Sci Rep-Uk
	Volume	5	Issue	5	Pages	12695
	Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
	Abstract	Superconductors, ideally diamagnetic when in the Meissner state, can also exhibit paramagnetic behavior due to trapped magnetic flux. In the absence of pinning such paramagnetic response is weak, and ceases with increasing sample thickness. Here we show that in multiband superconductors paramagnetic response can be observed even in slab geometries, and can be far larger than any previous estimate – even multiply larger than the diamagnetic Meissner response for the same applied magnetic field. We link the appearance of this giant paramagnetic response to the broad crossover between conventional Type-I and Type-II superconductors, where Abrikosov vortices interact non-monotonically and multibody effects become important, causing unique flux configurations and their locking in the presence of surfaces.
	Address
	Corporate Author				Thesis
	Publisher	Nature Publishing Group	Place of Publication	London	Editor
	Language		Wos	000359143700001	Publication Date	2015-08-05
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2045-2322;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.259	Times cited	25	Open Access
	Notes	; This work was supported by the Brazilian science agencies CAPES (PNPD 223038.003145/2011-00), CNPq (307552/2012-8, 141911/2012-3, and APV-4 02937/ 2013-9), and FACEPE (APQ-0202-1.05/10 and BCT-0278-1.05/11), the Flemish Science Foundation (FWO-Vl), and by the CNPq-FWO cooperation programme (CNPq 490297/2009-9). R.M.S. acknowledges support from the SRS PhD+ program of the University Cooperation for Development of the Flemish Interuniversity Council (VLIR-UOS). M.V.M. acknowledges support from CNPq (APV-4 02937/2013-9), FACEPE (APV-0034-1.05/14), and CAPES (BEX1392/11-5). ;			Approved	Most recent IF: 4.259; 2015 IF: 5.578
	Call Number	c:irua:127212			Serial	1339
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	Author	Sahin, H.; Leenaerts, O.; Singh, S.K.; Peeters, F.M.
	Title	Graphane			Type	A1 Journal article
	Year	2015	Publication	Wiley Interdisciplinary Reviews: Computational Molecular Science	Abbreviated Journal	Wires Comput Mol Sci
	Volume	5	Issue	5	Pages	255-272
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Atomically thin crystals have recently been the focus of attention, in particular, after the synthesis of graphene, a monolayer hexagonal crystal structure of carbon. In this novel material class, the chemically derived graphenes have attracted tremendous interest. It was shown that, although bulk graphite is a chemically inert material, the surface of single layer graphene is rather reactive against individual atoms. So far, synthesis of several graphene derivatives have been reported such as hydrogenated graphene graphane' (CH), fluorographene (CF), and chlorographene (CCl). Moreover, the stability of bromine and iodine covered graphene were predicted using computational tools. Among these derivatives, easy synthesis, insulating electronic behavior and reversibly tunable crystal structure of graphane make this material special for future ultra-thin device applications. This overview surveys structural, electronic, magnetic, vibrational, and mechanical properties of graphane. We also present a detailed overview of research efforts devoted to the computational modeling of graphane and its derivatives. Furthermore recent progress in synthesis techniques and possible applications of graphane are reviewed as well. WIREs Comput Mol Sci 2015, 5:255-272. doi: 10.1002/wcms.1216 For further resources related to this article, please visit the . Conflict of interest: The authors have declared no conflicts of interest for this article.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000352862700001	Publication Date	2015-03-12
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1759-0876;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	14.016	Times cited	54	Open Access
	Notes	; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem foundation of the Flemish government. H. Sahin is supported by a FWO Pegasus Long Marie Curie Fellowship. ;			Approved	Most recent IF: 14.016; 2015 IF: 11.885
	Call Number	c:irua:125996			Serial	1366
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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	Schoelz, J.K.; Xu, P.; Meunier, V.; Kumar, P.; Neek-Amal, M.; Thibado, P.M.; Peeters, F.M.
	Title	Graphene ripples as a realization of a two-dimensional Ising model : a scanning tunneling microscope study			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	045413
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Ripples in pristine freestanding graphene naturally orient themselves in an array that is alternately curved-up and curved-down; maintaining an average height of zero. Using scanning tunneling microscopy (STM) to apply a local force, the graphene sheet will reversibly rise and fall in height until the height reaches 60%-70% of its maximum at which point a sudden, permanent jump occurs. We successfully model the ripples as a spin-half Ising magnetic system, where the height of the graphene plays the role of the spin. The permanent jump in height, controlled by the tunneling current, is found to be equivalent to an antiferromagnetic-to-ferromagnetic phase transition. The thermal load underneath the STM tip alters the local tension and is identified as the responsible mechanism for the phase transition. Four universal critical exponents are measured from our STM data, and the model provides insight into the statistical role of graphene's unusual negative thermal expansion coefficient.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Lancaster, Pa	Editor
	Language		Wos	000348762200011	Publication Date	2015-01-12
	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	21	Open Access
	Notes	; This work was supported in part by Office of Naval Research (USA) under Grant No. N00014-10-1-0181 and National Science Foundation (USA) under Grant No. DMR-0855358. F. M. Peeters and M. Neek-Amal were supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem Foundation of the Flemish Government. ;			Approved	Most recent IF: 3.836; 2015 IF: 3.736
	Call Number	c:irua:123866			Serial	1377
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	Author	Hai, G.-Q.; Peeters, F.M.
	Title	Hamiltonian of a many-electron system with single-electron and electron-pair states in a two-dimensional periodic potential			Type	A1 Journal article
	Year	2015	Publication	European physical journal : B : condensed matter and complex systems	Abbreviated Journal	Eur Phys J B
	Volume	88	Issue	88	Pages	20
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Based on the metastable electron-pair energy band in a two-dimensional (2D) periodic potential obtained previously by Hai and Castelano [J. Phys.: Condens. Matter 26, 115502 (2014)], we present in this work a Hamiltonian of many electrons consisting of single electrons and electron pairs in the 2D system. The electron-pair states are metastable of energies higher than those of the single-electron states at low electron density. We assume two different scenarios for the single-electron band. When it is considered as the lowest conduction band of a crystal, we compare the obtained Hamiltonian with the phenomenological model Hamiltonian of a boson-fermion mixture proposed by Friedberg and Lee [Phys. Rev. B 40, 6745 (1989)]. Single-electron-electron-pair and electron-pair-electron-pair interaction terms appear in our Hamiltonian and the interaction potentials can be determined from the electron-electron Coulomb interactions. When we consider the single-electron band as the highest valence band of a crystal, we show that holes in this valence band are important for stabilization of the electron-pair states in the system.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Berlin	Editor
	Language		Wos	000347776800005	Publication Date	2015-01-10
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1434-6028;1434-6036;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.461	Times cited	2	Open Access
	Notes	; This work was supported by FAPESP and CNPq (Brazil). ;			Approved	Most recent IF: 1.461; 2015 IF: 1.345
	Call Number	c:irua:125317			Serial	1406
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	Author	Bacaksiz, C.; Sahin, H.; Ozaydin, H.D.; Horzum, S.; Senger, R.T.; Peeters, F.M.
	Title	Hexagonal A1N : dimensional-crossover-driven band-gap transition			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	085430
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Motivated by a recent experiment that reported the successful synthesis of hexagonal (h) AlN [Tsipas et al., Appl. Phys. Lett. 103, 251605 (2013)], we investigate structural, electronic, and vibrational properties of bulk, bilayer, and monolayer structures of h-AlN by using first-principles calculations. We show that the hexagonal phase of the bulk h-AlN is a stable direct-band-gap semiconductor. The calculated phonon spectrum displays a rigid-layer shear mode at 274 cm(-1) and an E-g mode at 703 cm(-1), which are observable by Raman measurements. In addition, single-layer h-AlN is an indirect-band-gap semiconductor with a nonmagnetic ground state. For the bilayer structure, AA'-type stacking is found to be the most favorable one, and interlayer interaction is strong. While N-layered h-AlN is an indirect-band-gap semiconductor for N = 1 – 9, we predict that thicker structures (N >= 10) have a direct band gap at the Gamma point. The number-of-layer-dependent band-gap transitions in h-AlN is interesting in that it is significantly different from the indirect-to-direct crossover obtained in the transition-metal dichalcogenides.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000350319200020	Publication Date	2015-02-27
	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	99	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). C.B. and R.T.S. acknowledge the support from TUBITAK Project No 114F397. H.S. is supported by a FWO Pegasus Long Marie Curie Fellowship. ;			Approved	Most recent IF: 3.836; 2015 IF: 3.736
	Call Number	c:irua:125416			Serial	1421
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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	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	Tahir, M.; Vasilopoulos, P.; Peeters, F.M.
	Title	Magneto-optical transport properties of monolayer phosphorene			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	045420
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The electronic properties of monolayer phosphorene are exotic due to its puckered structure and large intrinsic direct band gap. We derive and discuss its band structure in the presence of a perpendicular magnetic field. Further, we evaluate the magneto-optical Hall and longitudinal optical conductivities as functions of temperature, magnetic field, and Fermi energy, and show that they are strongly influenced by the magnetic field. The imaginary part of the former and the real part of the latter exhibit regular interband oscillations as functions of the frequency omega in the range (h) over bar omega similar to 1.5-2 eV. Strong intraband responses in the latter and weak ones in the former occur at much lower frequencies. The magneto-optical response can be tuned in the microwave-to-terahertz and visible frequency ranges in contrast with a conventional two-dimensional electron gas or graphene in which the response is limited to the terahertz regime. This ability to isolate carriers in an anisotropic structure may make phosphorene a promising candidate for new optical devices.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000358373600003	Publication Date	2015-07-23
	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	68	Open Access
	Notes	; This work was supported by the the Canadian NSERC Grant No. OGP0121756 (M.T., P.V.) and by the Flemish Science Foundation (FWO-Vl) (F.M.P.). ;			Approved	Most recent IF: 3.836; 2015 IF: 3.736
	Call Number	c:irua:127192			Serial	1903
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	Author	Zha, G.-Q.; Covaci, L.; Peeters, F.M.; Zhou, S.-P.
	Title	Mixed pairing symmetries and flux-induced spin current in mesoscopic superconducting loops with spin correlations			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	214504
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	We numerically investigate the mixed pairing symmetries inmesoscopic superconducting loops in the presence of spin correlations by solving the Bogoliubov-de Gennes equations self-consistently. The spatial variations of the superconducting order parameters and the spontaneous magnetization are determined by the band structure. When the threaded magnetic flux turns on, the charge and spin currents both emerge and depict periodic evolution. In the case of a mesoscopic loop with dominant triplet p(x) +/- ip(y)-wave symmetry, a slight change of the chemical potential may lead to novel flux-dependent evolution patterns of the ground-state energy and the magnetization. The spin-polarized currents show pronounced quantum oscillations with fractional periods due to the appearance of energy jumps in flux, accompanied with a steplike feature of the enhanced spin current. Particularly, at some appropriate flux, the peaks of the zero-energy local density of states clearly indicate the occurrence of the odd-frequency pairing. In the case of a superconducting loop with dominant singlet d(x2-y2)-wave symmetry, the spatial profiles of the zero-energy local density of states and the magnetization show spin-dependent features on different sample diagonals. Moreover, the evolution of the flux-induced spin current always exhibits an hc/e periodicity.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000355647100003	Publication Date	2015-06-05
	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	15	Open Access
	Notes	; This work was supported by the National Natural Science Foundation of China under Grants No. 61371020 and No. 61271163, by the Visiting Scholar Program of Shanghai Municipal Education Commission, and by the Flemish Science Foundation (FWO-Vl). ;			Approved	Most recent IF: 3.836; 2015 IF: 3.736
	Call Number	c:irua:126433			Serial	2089
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	Author	Li, L.L.; Xu, W.; Peeters, F.M.
	Title	Optical conductivity of topological insulator thin films			Type	A1 Journal article
	Year	2015	Publication	Journal of applied physics	Abbreviated Journal	J Appl Phys
	Volume	117	Issue	117	Pages	175305
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	We present a detailed theoretical study on the optoelectronic properties of topological insulator thin film (TITFs). The k . p approach is employed to calculate the energy spectra and wave functions for both the bulk and surface states in the TITF. With these obtained results, the optical conductivities induced by different electronic transitions among the bulk and surface states are evaluated using the energy-balance equation derived from the Boltzmann equation. We find that for Bi2Se3-based TITFs, three characteristic regimes for the optical absorption can be observed. (i) In the low radiation frequency regime (photon energy (h) over bar omega < 200 meV), the free-carrier absorption takes place due to intraband electronic transitions. An optical absorption window can be observed. (ii) In the intermediate radiation frequency regime (200 < (h) over bar omega < 300 meV), the optical absorption is induced mainly by interband electronic transitions from surface states in the valance band to surface states in the conduction band and an universal value sigma(0) = e(2) / (8<(h)over bar>) for the optical conductivity can be obtained. (iii) In the high radiation frequency regime ((h) over bar omega > 300 meV), the optical absorption can be achieved via interband electronic transitions from bulk and surface states in the valance band to bulk and surface states in the conduction band. A strong absorption peak can be observed. These interesting findings indicate that optical measurements can be applied to identify the energy regimes of bulk and surface states in the TITF. (C) 2015 AIP Publishing LLC.
	Address
	Corporate Author				Thesis
	Publisher	American Institute of Physics	Place of Publication	New York, N.Y.	Editor
	Language		Wos	000354984100615	Publication Date	2015-05-06
	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	9	Open Access
	Notes	; This work was supported by the National Natural Science Foundation of China (Grant No. 11304316), Ministry of Science and Technology of China (Grant No. 2011YQ130018), Department of Science and Technology of Yunnan Province, and by the Chinese Academy of Sciences. ;			Approved	Most recent IF: 2.068; 2015 IF: 2.183
	Call Number	c:irua:126412			Serial	2473
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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.
	Address
	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	Szaszko-Bogar, V.; Peeters, F.M.; Foeldi, P.
	Title	Oscillating spin-orbit interaction in two-dimensional superlattices : sharp transmission resonances and time-dependent spin-polarized currents			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	235311
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	We consider ballistic transport through a lateral, two-dimensional superlattice with experimentally realizable, sinusoidally oscillating, Rashba-type spin-orbit interaction (SOI). The periodic structure of the rectangular lattice produces a spin-dependent miniband structure for static SOI. Using Floquet theory, transmission peaks are shown to appear in themini-bandgaps as a consequence of the additional, time-dependent SOI. A detailed analysis shows that this effect is due to the generation of harmonics of the driving frequency, via which, e.g., resonances that cannot be excited in the case of static SOI become available. Additionally, the transmitted current shows space-and time-dependent partial spin polarization, in other words, polarization waves propagate through the superlattice.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000355956500003	Publication Date	2015-06-10
	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	10	Open Access
	Notes	; This work was partially supported by the European Union and the European Social Fund through Projects No. TAMOP-4.2.2.C-11/1/KONV-2012-0010 and No. TAMOP-4.2.2.A-11/1/KONV-2012-0060, and by the Hungarian Scientific Research Fund (OTKA) under Contracts No. T81364 and No. 116688. The ELI-ALPS Project (GOP-1.1.1-12/B-2012-0001) is supported by the European Union and cofinanced by the European Regional Development Fund. ;			Approved	Most recent IF: 3.836; 2015 IF: 3.736
	Call Number	c:irua:126432			Serial	2534
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	Author	Aierken, Y.; Sahin, H.; Iyikanat, F.; Horzum, S.; Suslu, A.; Chen, B.; Senger, R.T.; Tongay, S.; Peeters, F.M.
	Title	Portlandite crystal : bulk, bilayer, and monolayer structures			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	245413
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Ca(OH)(2) crystals, well known as portlandite, are grown in layered form, and we found that they can be exfoliated on different substrates. We performed first principles calculations to investigate the structural, electronic, vibrational, and mechanical properties of bulk, bilayer, and monolayer structures of this material. Different from other lamellar structures such as graphite and transition-metal dichalcogenides, intralayer bonding in Ca(OH)(2) is mainly ionic, while the interlayer interaction remains a weak dispersion-type force. Unlike well-known transition-metal dichalcogenides that exhibit an indirect-to-direct band gap crossover when going from bulk to a single layer, Ca(OH)(2) is a direct band gap semiconductor independent of the number layers. The in-plane Young's modulus and the in-plane shear modulus of monolayer Ca(OH)(2) are predicted to be quite low while the in-plane Poisson ratio is larger in comparison to those in the monolayer of ionic crystal BN. We measured the Raman spectrum of bulk Ca(OH)(2) and identified the high-frequency OH stretching mode A(1g) at 3620 cm(-1). In this study, bilayer and monolayer portlandite [Ca(OH)(2)] are predicted to be stable and their characteristics are analyzed in detail. Our results can guide further research on ultrathin hydroxites.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000356135600007	Publication Date	2015-06-12
	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	29	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). H.S. is supported by a FWO Pegasus Long Marie Curie Fellowship. ;			Approved	Most recent IF: 3.836; 2015 IF: 3.736
	Call Number	c:irua:126983			Serial	2675
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	Author	Chen, Y.; Hong-Yu, W.; Peeters, F.M.; Shanenko, A.A.
	Title	Quantum-size effects and thermal response of anti-Kramer-Pesch vortex core			Type	A1 Journal article
	Year	2015	Publication	Journal of physics : condensed matter	Abbreviated Journal	J Phys-Condens Mat
	Volume	27	Issue	27	Pages	125701
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Since the 1960's it has been well known that the basic superconductive quantities can exhibit oscillations as functions of the thickness (diameter) in superconducting nanofilms (nanowires) due to the size quantization of the electronic spectrum. However, very little is known about the effects of quantum confinement on the microscopic properties of vortices. Based on a numerical solution to the Bogoliubov-de Gennes equations, we study the quantum-size oscillations of the vortex core resulting from the sequential interchange of the Kramer-Pesch and anti-Kramer-Pesch regimes with changing nanocylinder radius. The physics behind the anti-Kramer-Pesch anomaly is displayed by utilizing a semi-analytical Anderson approximate solution. We also demonstrate that the anti-Kramer-Pesch vortex core is robust against thermal smearing and results in a distinctive two-maxima structure in the local density of states, which can be used to identify the existence of the anti-Kramer-Pesch vortex.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	London	Editor
	Language		Wos	000351294700018	Publication Date	2015-03-09
	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	4	Open Access
	Notes	; This work was supported by the National Natural Science Foundation of China under Grant No. NSFC-11304134, the Flemish Science Foundation (FWO-Vl), and the Methusalem program. AAS acknowledges the support of the Brazilian agencies CNPq (grants 307552/2012-8 and 141911/2012-3) and FACEPE (APQ-0589-1.05/08). WHY acknowledges the support of Scientific Research Fund of Zhejiang Provincial Education Department (Y201120994). ;			Approved	Most recent IF: 2.649; 2015 IF: 2.346
	Call Number	c:irua:125460			Serial	2787
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	Author	Lukyanchuk, I.; Vinokur, V.M.; Rydh, A.; Xie, R.; Milošević, M.V.; Welp, U.; Zach, M.; Xiao, Z.L.; Crabtree, G.W.; Bending, S.J.; Peeters, F.M.; Kwok, W.K.
	Title	Rayleigh instability of confined vortex droplets in critical superconductors			Type	A1 Journal article
	Year	2015	Publication	Nature physics	Abbreviated Journal	Nat Phys
	Volume	11	Issue	11	Pages	21-25
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Depending on the Ginzburg-Landau parameter kappa, superconductors can either be fully diamagnetic if kappa < 1/root 2 (type I superconductors) or allow magnetic flux to penetrate through Abrikosov vortices if kappa > 1/root 2 (type II superconductors; refs 1,2). At the Bogomolny critical point, kappa = kappa(c) = 1/root 2, a state that is infinitely degenerate with respect to vortex spatial configurations arises(3,4). Despite in-depth investigations of conventional type I and type II superconductors, a thorough understanding of the magnetic behaviour in the near-Bogomolny critical regime at kappa similar to kappa(c) remains lacking. Here we report that in confined systems the critical regime expands over a finite interval of kappa forming a critical superconducting state. We show that in this state, in a sample with dimensions comparable to the vortex core size, vortices merge into a multi-quanta droplet, which undergoes Rayleigh instability(5) on increasing kappa and decays by emitting single vortices. Superconducting vortices realize Nielsen-Olesen singular solutions of the Abelian Higgs model, which is pervasive in phenomena ranging from quantum electrodynamics to cosmology(6-9). Our study of the transient dynamics of Abrikosov-Nielsen-Olesen vortices in systems with boundaries promises access to non-trivial effects in quantum field theory by means of bench-top laboratory experiments.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000346831100018	Publication Date	2014-11-06
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1745-2473;1745-2481;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	22.806	Times cited	20	Open Access
	Notes	; We would like to thank N. Nekrasov for illuminating discussions. The work was supported by the US Department of Energy, Office of Science Materials Sciences and Engineering Division (V.M.V., W.K.K., U.W., R.X., M.Z., Z.L.X., G.W.C. and partially I.L. through the Materials Theory Institute), by FP7-IRSES-SIMTECH and ITN-NOTEDEV programs (I.L.), and by the Flemish Science Foundation (FWO-Vlaanderen) (M.V.M. and F.M.P.). ;			Approved	Most recent IF: 22.806; 2015 IF: 20.147
	Call Number	c:irua:122791 c:irua:122791			Serial	2815
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	Author	Çakir, D.; Kecik, D.; Sahin, H.; Durgun, E.; Peeters, F.M.
	Title	Realization of a p-n junction in a single layer boron-phosphide			Type	A1 Journal article
	Year	2015	Publication	Physical chemistry, chemical physics	Abbreviated Journal	Phys Chem Chem Phys
	Volume	17	Issue	17	Pages	13013-13020
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Two-dimensional (2D) materials have attracted growing interest due to their potential use in the next generation of nanoelectronic and optoelectronic applications. On the basis of first-principles calculations based on density functional theory, we first investigate the electronic and mechanical properties of single layer boron phosphide (h-BP). Our calculations show that h-BP is a mechanically stable 2D material with a direct band gap of 0.9 eV at the K-point, promising for both electronic and optoelectronic applications. We next investigate the electron transport properties of a p-n junction constructed from single layer boron phosphide (h-BP) using the non-equilibrium Green's function formalism. The n-and p-type doping of BP are achieved by substitutional doping of B with C and P with Si, respectively. C(Si) substitutional doping creates donor (acceptor) states close to the conduction (valence) band edge of BP, which are essential to construct an efficient p-n junction. By modifying the structure and doping concentration, it is possible to tune the electronic and transport properties of the p-n junction which exhibits not only diode characteristics with a large current rectification but also negative differential resistance (NDR). The degree of NDR can be easily tuned via device engineering.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Cambridge	Editor
	Language		Wos	000354195300065	Publication Date	2015-04-16
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1463-9076;1463-9084;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.123	Times cited	104	Open Access
	Notes	; This work was supported by the Flemish Science Foundation (FWO-Vl), the Methusalem foundation of the Flemish government and the Bilateral program FWO-TUBITAK (under the Project No. 113T050) between Flanders and Turkey. 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. D.C. is supported by a FWO Pegasus-short Marie Curie Fellowship. H.S. is supported by a FWO Pegasus Marie Curie-long Fellowship. E.D. acknowledges support from Bilim Akademisi – The Science Academy, Turkey under the BAGEP program. ;			Approved	Most recent IF: 4.123; 2015 IF: 4.493
	Call Number	c:irua:126394			Serial	2835
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	Author	Singh, S.K.; Neek-Amal, M.; Costamagna, S.; Peeters, F.M.
	Title	Rippling, buckling, and melting of single- and multilayer MoS₂			Type	A1 Journal article
	Year	2015	Publication	Physical Review B	Abbreviated Journal	Phys Rev B
	Volume	91	Issue	91	Pages	014101
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Large-scale atomistic simulations using the reactive empirical bond order force field approach is implemented to investigate thermal and mechanical properties of single-layer (SL) and multilayer (ML) molybdenum disulfide (MoS2). The amplitude of the intrinsic ripples of SL MoS2 are found to be smaller than those exhibited by graphene (GE). Furthermore, because of the van der Waals interaction between layers, the out-of-plane thermal fluctuations of ML MoS2 decreases rapidly with increasing number of layers. This trend is confirmed by the buckling transition due to uniaxial stress which occurs for a significantly larger applied tension as compared to graphene. For SL MoS2, the melting temperature is estimated to be 3700 K which occurs through dimerization followed by the formation of small molecules consisting of two to five atoms. When different types of vacancies are inserted in the SL MoS2 it results in a decrease of both the melting temperature as well as the stiffness.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Lancaster, Pa	Editor
	Language		Wos	000347921300001	Publication Date	2015-01-05
	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	40	Open Access
	Notes	; This work is supported by the ESF-Eurographene project CONGRAN, the Flemish Science Foundation (FWO-VI), and the Methusalem Foundation of the Flemish Government. We acknowledge funding from the FWO (Belgium)-MINCyT (Argentina) collaborative research project. We would like to thanks Prof. Douglas E. Spearot [26] for giving us the implemented parameters of Mo-S in LAMMPS. ;			Approved	Most recent IF: 3.836; 2015 IF: 3.736
	Call Number	c:irua:123834			Serial	2909
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	Author	Shakouri, K.; Peeters, F.M.
	Title	Spin- and pseudospin-polarized quantum Hall liquids in HgTe quantum wells			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	045416
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	A Hg(Cd)Te insulator heterostructure hosts a two-dimensional electron system that can simulate the physics of Dirac fermions with only a single valley. We investigate the magnetotransport properties of this structure and show that, unlike most two-dimensional crystals with spin and valley coupled levels, the Shubnikov-de Haas oscillations exhibit a high spin polarization in the absence of any valley degree of freedom. This effect can be observed using magnetospectroscopy measurements for quantum well thicknesses corresponding to either the topologically trivial or quantum spin Hall phases. The pseudospin texture of the electrons near the Fermi level is also studied and we show that a tunable pseudospin-polarized quantum Hall liquid can only be observed for thicknesses corresponding to the inverted regime.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000358032000002	Publication Date	2015-07-17
	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	3	Open Access
	Notes	; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem program of the Flemish government. ;			Approved	Most recent IF: 3.836; 2015 IF: 3.736
	Call Number	c:irua:127097			Serial	3077
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