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	Author	Idrissi, H.; Carrez, P.; Cordier, P.
	Title	On amorphization as a deformation mechanism under high stresses			Type	A1 Journal article
	Year	2022	Publication	Current opinion in solid state and materials science	Abbreviated Journal	Curr Opin Solid St M
	Volume	26	Issue	1	Pages	100976-17
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	In this paper we review the work related to amorphization under mechanical stress. Beyond pressure, we highlight the role of deviatoric or shear stresses. We show that the most recent works make amorphization appear as a deformation mechanism in its own right, in particular under extreme conditions (shocks, deformations under high stresses, high strain-rates).
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000779433300002	Publication Date	2022-01-13
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1359-0286	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	11	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 11
	Call Number	UA @ admin @ c:irua:188014			Serial	7064
Permanent link to this record



	Author	Missen, O.P.; Mills, S.J.; Canossa, S.; Hadermann, J.; Nenert, G.; Weil, M.; Libowitzky, E.; Housley, R.M.; Artner, W.; Kampf, A.R.; Rumsey, M.S.; Spratt, J.; Momma, K.; Dunstan, M.A.
	Title	Polytypism in mcalpineite : a study of natural and synthetic Cu₃TeO₆			Type	A1 Journal article
	Year	2022	Publication	Acta Crystallographica. Section B: Structural Science, Crystal Engineering and Materials (Online)	Abbreviated Journal	Acta Crystallogr B
	Volume	78	Issue	1	Pages
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	Synthetic and naturally occurring forms of tricopper orthotellurate, (Cu3TeO6)-Te-II-O-IV (the mineral mcalpineite) have been investigated by 3D electron diffraction (3D ED), X-ray powder diffraction (XRPD), Raman and infrared (IR) spectroscopic measurements. As a result of the diffraction analyses, (Cu3TeO6)-Te-II-O-IV is shown to occur in two polytypes. The higher-symmetric (Cu3TeO6)-Te-II-O-IV-1C polytype is cubic, space group 1a (3) over bar, with a = 9.537 (1) angstrom and V = 867.4 (3) angstrom(3) as reported in previous studies. The 1C polytype is a well characterized structure consisting of alternating layers of (CuO6)-O-II octahedra and both (CuO6)-O-II and (TeO6)-O-VI octahedra in a patchwork arrangement. The structure of the lower-symmetric orthorhombic (Cu3TeO6)-Te-II-O-IV-2O polytype was determined for the first time in this study by 3D ED and verified by Rietveld refinement. The 2O polytype crystallizes in space group Pcca, with a = 9.745 (3) angstrom, b = 9.749 (2) angstrom, c = 9.771 (2) angstrom and V = 928.3 (4) angstrom(3) . High-precision XRPD data were also collected on (Cu3TeO6)-Te-II-O-IV-2O to verify the lower-symmetric structure by performing a Rietveld refinement. The resultant structure is identical to that determined by 3D ED, with unit-cell parameters a = 9.56157 (19) angstrom, b = 9.55853 (11) angstrom, c = 9.62891 (15) angstrom and V = 880.03 (2) angstrom(3) . The lower symmetry of the 2O polytype is a consequence of a different cation ordering arrangement, which involves the movement of every second (CuO6)-O-II and (TeO6)-O-VI octahedral layer by (1/4, 1/4, 0), leading to an offset of (TeO6)-O-VI and (CuO6)-O-II octahedra in every second layer giving an ABAB* stacking arrangement. Syntheses of (Cu3TeO6)-Te-II-O-IV showed that low-temperature (473 K) hydrothermal conditions generally produce the 2O polytype. XRPD measurements in combination with Raman spectroscopic analysis showed that most natural mcalpineite is the orthorhombic 2O polytype. Both XRPD and Raman spectroscopy measurements may be used to differentiate between the two polytypes of (Cu3TeO6)-Te-II-O-IV. In Raman spectroscopy, (Cu3TeO6)-Te-II-O-IV-1C has a single strong band around 730 cm(-1), whereas (Cu3TeO6)-Te-II-O-IV-2O shows a broad double maximum with bands centred around 692 and 742 cm(-1).
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000752899700003	Publication Date	2022-01-18
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2052-5206	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.9	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 1.9
	Call Number	UA @ admin @ c:irua:186529			Serial	6962
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	Author	Akamine, H.; Mitsuhara, M.; Nishida, M.; Samaee, V.; Schryvers, D.; Tsukamoto, G.; Kunieda, T.; Fujii, H.
	Title	Precipitation behaviors in Ti-2.3 Wt Pct Cu alloy during isothermal and two-step aging			Type	A1 Journal article
	Year	2021	Publication	Metallurgical And Materials Transactions A-Physical Metallurgy And Materials Science	Abbreviated Journal	Metall Mater Trans A
	Volume	52	Issue		Pages	2760-2772
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
	Abstract	Time evolution of precipitates related to age-hardening in Ti-2.3 wt pct Cu alloys was investigated by electron microscopy. In isothermal aging at 723 K, the hardness increases continuously owing to precipitation strengthening, whereas in two-step aging where the aging temperature is switched from 673 K to 873 K after 100 hours, the hardness is found to drastically drop after the aging temperature switches. In isothermal aging, metastable and stable precipitates are independently nucleated, whereas characteristic V-shaped clusters of precipitates are observed during the two-step aging. It is revealed by atomic-scale observations that the V-shaped clusters are composed of metastable and stable precipitates and each type of precipitate has a different orientation relationship with the alpha phase: (10 (3) over bar)//(0001)(alpha) and [0 (1) over bar0]//respectively. The drop in hardness during two-step aging can be explained by a synergistic effect of decreased precipitation strengthening and solid solution strengthening. (C) The Minerals, Metals & Materials Society and ASM International 2021
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000644823000001	Publication Date	2021-04-27
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1073-5623	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	1.874	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 1.874
	Call Number	UA @ admin @ c:irua:178222			Serial	6786
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	Author	Kukhlevsky, S.V.; Mechler, M.; Csapó, L.; Janssens, K.; Samek, O.
	Title	Resonant backward scattering of light by a subwavelength metallic slit with two open sides			Type	A1 Journal article
	Year	2005	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	72	Issue	16	Pages	165421,1-165421,7
	Keywords	A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
	Abstract	The backward scattering of TM-polarized light by a two-side-open subwavelength slit in a metal film is analyzed. We show that the reflection coefficient versus wavelength possesses a Fabry-Perot-like dependence that is similar to the anomalous behavior of transmission reported in the study [Y. Takakura, Phys. Rev. Lett. 86, 5601 (2001)]. The open slit totally reflects the light at the near-to-resonance wavelengths. In addition, we show that the interference of incident and resonantly backward-scattered light produces in the near-field diffraction zone a spatially localized wave whose intensity is 10103 times greater than the incident wave, but one order of magnitude smaller than the intracavity intensity. The amplitude and phase of the resonant wave at the slit entrance and exit are different from that of a Fabry-Perot cavity.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000232934900123	Publication Date	2005-10-21
	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	7	Open Access
	Notes				Approved	Most recent IF: 3.836; 2005 IF: 3.185
	Call Number	UA @ admin @ c:irua:71385			Serial	5815
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	Author	Kukhlevsky, S.V.; Mechler, M.; Csapo, L.; Janssens, K.; Samek, O.
	Title	Enhanced transmission versus localization of a light pulse by a subwavelength metal slit			Type	A1 Journal article
	Year	2004	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	70	Issue	19	Pages	195428,1-9
	Keywords	A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000225477800152	Publication Date	2004-11-19
	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	17	Open Access
	Notes				Approved	Most recent IF: 3.836; 2004 IF: 3.075
	Call Number	UA @ admin @ c:irua:50849			Serial	5604
Permanent link to this record



	Author	Hadermann, J.; Abakumov, A.M.
	Title	Structure solution and refinement of metal-ion battery cathode materials using electron diffraction tomography			Type	A1 Journal article
	Year	2019	Publication	And Materials	Abbreviated Journal
	Volume	75	Issue	4	Pages	485-494
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	The applicability of electron diffraction tomography to the structure solution and refinement of charged, discharged or cycled metal-ion battery positive electrode (cathode) materials is discussed in detail. As these materials are often only available in very small amounts as powders, the possibility of obtaining single-crystal data using electron diffraction tomography (EDT) provides unique access to crucial information complementary to X-ray diffraction, neutron diffraction and high-resolution transmission electron microscopy techniques. Using several examples, the ability of EDT to be used to detect lithium and refine its atomic position and occupancy, to solve the structure of materials ex situ at different states of charge and to obtain in situ data on structural changes occurring upon electrochemical cycling in liquid electrolyte is discussed.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000480512600002	Publication Date	2019-08-05
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN		ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor		Times cited	2	Open Access
	Notes	; The following funding is acknowledged: Fonds Wetenschappelijk Onderzoek (grant No. G040116N); Russian Foundation of Basic Research (grant No. 17-03-00370-a). ;			Approved	Most recent IF: NA
	Call Number	UA @ admin @ c:irua:161846			Serial	5397
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	Author	Hadermann, J.; Palatinus, L.
	Title	Introducton to the special issue on electron crystallography			Type	Editorial
	Year	2019	Publication	And Materials	Abbreviated Journal
	Volume	75	Issue	4	Pages	462-462
	Keywords	Editorial; Electron microscopy for materials research (EMAT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000480512600028	Publication Date	2019-08-05
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN		ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor		Times cited	2	Open Access
	Notes	; ;			Approved	Most recent IF: NA
	Call Number	UA @ admin @ c:irua:161845			Serial	5389
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	Author	Callaert, C.; Bercx, M.; Lamoen, D.; Hadermann, J.
	Title	Interstitial defects in the van der Waals gap of Bi₂Se₃			Type	A1 Journal article
	Year	2019	Publication	Acta Crystallographica. Section B: Structural Science, Crystal Engineering and Materials (Online)	Abbreviated Journal	Acta Crystallogr B
	Volume	75	Issue	4	Pages	717-732
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	Bi<sub>2</sub>Se<sub>3</sub>is a thermoelectric material and a topological insulator. It is slightly conducting in its bulk due to the presence of defects and by controlling the defects different physical properties can be fine tuned. However, studies of the defects in this material are often contradicting or inconclusive. Here, the defect structure of Bi<sub>2</sub>Se<sub>3</sub>is studied with a combination of techniques: high-resolution scanning transmission electron microscopy (HR-STEM), high-resolution energy-dispersive X-ray (HR-EDX) spectroscopy, precession electron diffraction tomography (PEDT), X-ray diffraction (XRD) and first-principles calculations using density functional theory (DFT). Based on these results, not only the observed defects are discussed, but also the discrepancies in results or possibilities across the techniques. STEM and EDX revealed interstitial defects with mainly Bi character in an octahedral coordination in the van der Waals gap, independent of the applied sample preparation method (focused ion beam milling or cryo-crushing). The inherent character of these defects is supported by their observation in the structure refinement of the EDT data. Moreover, the occupancy probability of the defects determined by EDT is inversely proportional to their corresponding DFT calculated formation energies. STEM also showed the migration of some atoms across and along the van der Waals gap. The kinetic barriers calculated using DFT suggest that some paths are possible at room temperature, while others are most probably beam induced.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000480512600024	Publication Date	2019-08-01
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2052-5206	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.032	Times cited		Open Access
	Notes	University of Antwerp, 31445 ; Acknowledgements We thank Artem M. Abakumov for providing the original Bi2Se3 sample and are also very grateful to Christophe Vandevelde for trying repeatedly to get good single crystal X-ray diffraction data out of each of our failed attempts at making an undeformed single crystal. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center) and the HPC infrastructure of the University of Antwerp (CalcUA), both funded by the FWO-Vlaanderen and the Flemish Government-department EWI.			Approved	Most recent IF: 2.032
	Call Number	EMAT @ emat @c:irua:161847			Serial	5295
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	Author	Korneychuk, S.; Guzzinati, G.; Verbeeck, J.
	Title	Measurement of the Indirect Band Gap of Diamond with EELS in STEM			Type	A1 Journal article
	Year	2018	Publication	Physica status solidi : A : applications and materials science	Abbreviated Journal	Phys Status Solidi A
	Volume	215	Issue	22	Pages	1800318
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	In this work, a simple method to measure the indirect band gap of diamond with electron energy loss spectroscopy (EELS) in transmission electron microscopy (TEM) is showed. The authors discuss the momentum space resolution achievable with EELS and the possibility of deliberately selecting specific transitions of interest. Based on a simple 2 parabolic band model of the band structure, the authors extend our predictions from the direct band gap case discussed in previous work, to the case of an indirect band gap. Finally, the authors point out the emerging possibility to partly reconstruct the band structure with EELS exploiting our simplified model of inelastic scattering and support it with experiments on diamond.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000450818100004	Publication Date	2018-07-30
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1862-6300	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.775	Times cited	6	Open Access	Not_Open_Access
	Notes	S.K. and J.V. acknowledge funding from the “Geconcentreerde Onderzoekacties” (GOA) project “Solarpaint” of the University of Antwerp. Financial support via the Methusalem “NANO” network is acknowledged. G.G. acknowledges support from a postdoctoral fellowship grant from the Fonds Wetenschappelijk Onderzoek-Vlaanderen (FWO). The Qu-Ant-EM microscope was partly funded by the Hercules fund from the Flemish Government. “Geconcentreerde Onderzoekacties” (GOA) project “Solarpaint”; Methusalem “NANO” network; Fonds Wetenschappelijk Onderzoek-Vlaanderen (FWO); Hercules fund from the Flemish Government;			Approved	Most recent IF: 1.775
	Call Number	EMAT @ emat @UA @ admin @ c:irua:155402			Serial	5138
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	Author	Garud, S.; Gampa, N.; Allen, T.G.; Kotipalli, R.; Flandre, D.; Batuk, M.; Hadermann, J.; Meuris, M.; Poortmans, J.; Smets, A.; Vermang, B.
	Title	Surface passivation of CIGS solar cells using gallium oxide			Type	A1 Journal article
	Year	2018	Publication	Physica status solidi : A : applications and materials science	Abbreviated Journal	Phys Status Solidi A
	Volume	215	Issue	7	Pages	1700826
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	This work proposes gallium oxide grown by plasma-enhanced atomic layer deposition, as a surface passivation material at the CdS buffer interface of Cu(In,Ga)Se-2 (CIGS) solar cells. In preliminary experiments, a metal-insulator-semiconductor (MIS) structure is used to compare aluminium oxide, gallium oxide, and hafnium oxide as passivation layers at the CIGS-CdS interface. The findings suggest that gallium oxide on CIGS may show a density of positive charges and qualitatively, the least interface trap density. Subsequent solar cell results with an estimated 0.5nm passivation layer show an substantial absolute improvement of 56mV in open-circuit voltage (V-OC), 1mAcm(-2) in short-circuit current density (J(SC)), and 2.6% in overall efficiency as compared to a reference (with the reference showing 8.5% under AM 1.5G).
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000430128500015	Publication Date	2018-02-27
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1862-6300	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.775	Times cited	8	Open Access	Not_Open_Access
	Notes	; The work published in this paper was supported by the European Research Council (ERC) under the Union's Horizon 2020 research and innovation programme (grant agreement No 715027). The authors would also like to thank Dr. Marcel Simor (Solliance) for the CIGS layer fabrication and Prof. Johan Lauwaert (Universtiy of Ghent) for his guidance on DLTS measurements. ;			Approved	Most recent IF: 1.775
	Call Number	UA @ lucian @ c:irua:150761			Serial	4981
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	Author	de de Meux, A.J.; Bhoolokam, A.; Pourtois, G.; Genoe, J.; Heremans, P.
	Title	Oxygen vacancies effects in a-IGZO : formation mechanisms, hysteresis, and negative bias stress effects			Type	A1 Journal article
	Year	2017	Publication	Physica status solidi : A : applications and materials science	Abbreviated Journal	Phys Status Solidi A
	Volume	214	Issue	6	Pages	1600889
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	The amorphous oxide semiconductor Indium-Gallium-Zinc-Oxide (a-IGZO) has gained a large technological relevance as a semiconductor for thin-film transistors in active-matrix displays. Yet, major questions remain unanswered regarding the atomic origin of threshold voltage control, doping level, hysteresis, negative bias stress (NBS), and negative bias illumination stress (NBIS). We undertake a systematic study of the effects of oxygen vacancies on the properties of a-IGZO by relating experimental observations to microscopic insights gained from first-principle simulations. It is found that the amorphous nature of the semiconductor allows unusually large atomic relaxations. In some cases, oxygen vacancies are found to behave as perfect shallow donors without the formation of structural defects. Once structural defects are formed, their transition states can vary upon charge and discharge cycles. We associate this phenomenon to a possible presence of hysteresis in the transfer curve of the devices. Under NBS, the creation of oxygen vacancies becomes energetically very stable, hence thermodynamically very likely. This generation process is correlated with the occurrence of the negative bias stress instabilities observed in a-IGZO transistors. While oxygen vacancies can therefore be related to NBS and hysteresis, it appears unlikely from our results that they are direct causes of NBIS, contrary to common belief.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000403339900012	Publication Date	2017-03-02
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1862-6300	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.775	Times cited	8	Open Access	Not_Open_Access
	Notes				Approved	Most recent IF: 1.775
	Call Number	UA @ lucian @ c:irua:144219			Serial	4678
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	Author	Sankaran, K.J.; Hoang, D.Q.; Srinivasu, K.; Korneychuk, S.; Turner, S.; Drijkoningen, S.; Pobedinskas, P.; Verbeeck, J.; Leou, K.C.; Lin, I.N.; Haenen, K.
	Title				Type	A1 Journal article
	Year	2016	Publication	Physica status solidi : A : applications and materials science	Abbreviated Journal	Phys Status Solidi A
	Volume	213	Issue	10	Pages	2654-2661
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	Utilization of Au and nanocrystalline diamond ( NCD) as interlayers noticeably modifies the microstructure and field electron emission ( FEE) properties of hexagonal boron nitride nanowalls ( hBNNWs) grown on Si substrates. The FEE properties of hBNNWs on Au could be turned on at a low turn-on field of 14.3V mu m(-1), attaining FEE current density of 2.58mAcm(-2) and life-time stability of 105 min. Transmission electron microscopy reveals that the Au-interlayer nucleates the hBN directly, preventing the formation of amorphous boron nitride ( aBN) in the interface, resulting in enhanced FEE properties. But Au forms as droplets on the Si substrate forming again aBN at the interface. Conversely, hBNNWs on NCD shows superior in life-time stability of 287 min although it possesses inferior FEE properties in terms of larger turn-on field and lower FEE current density as compared to that of hBNNWs-Au. The uniform and continuous NCD film on Si also circumvents the formation of aBN phases and allows hBN to grow directly on NCD. Incorporation of carbon in hBNNWs from the NCD-interlayer improves the conductivity of hBNNWs, which assists in transporting the electrons efficiently from NCD to hBNNWs that results in better field emission of electrons with high life-time stability. (C) 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000388321500017	Publication Date	2016-09-27
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1862-6300	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.775	Times cited	5	Open Access
	Notes	The authors like to thank the financial support of the Research Foundation Flanders (FWO) via Research Projects G.0456.12 and G.0044.13N, the Methusalem “NANO” network. K. J. Sankaran, P. Pobedinskas, and S. Turner are FWO Postdoctoral Fellows of the Research Foundations Flanders (FWO).			Approved	Most recent IF: 1.775
	Call Number	UA @ lucian @ c:irua:144644UA @ admin @ c:irua:144644			Serial	4655
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	Author	Gillis, S.; Jaykka, J.; Milošević, M.V.
	Title	Vortex states in mesoscopic three-band superconductors			Type	A1 Journal article
	Year	2014	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	89	Issue	2	Pages	024512
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Using multicomponent Ginzburg-Landau simulations, we show a plethora of vortex states possible in mesoscopic three-band superconductors. We find that mesoscopic confinement stabilizes chiral states, with nontrivial phase differences between the band condensates, as the ground state of the system. As a consequence, we report the broken-symmetry vortex states, the chiral states where vortex cores in different band condensates do not coincide (split-core vortices), as well as fractional-flux vortex states with broken time-reversal symmetry.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Lancaster, Pa	Editor
	Language		Wos	000333653800001	Publication Date	2014-01-24
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1098-0121; 1550-235x	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.836	Times cited	26	Open Access
	Notes	; This work was supported by the Flemish Science Foundation (FWO). Critical remarks of Lucia Komendova are gratefully acknowledged. ;			Approved	Most recent IF: 3.836; 2014 IF: 3.736
	Call Number	UA @ lucian @ c:irua:128885			Serial	4611
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	Author	Çakir, D.; Otalvaro, D.M.; Brocks, G.
	Title	From spin-polarized interfaces to giant magnetoresistance in organic spin valves			Type	A1 Journal article
	Year	2014	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	89	Issue	11	Pages	115407
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	We calculate the spin-polarized electronic transport through a molecular bilayer spin valve from first principles, and establish the link between the magnetoresistance and the spin-dependent interactions at the metal-molecule interfaces. The magnetoresistance of a Fe vertical bar bilayer-C-70 vertical bar Fe spin valve attains a high value of 70% in the linearresponse regime, but it drops sharply as a function of the applied bias. The current polarization has a value of 80% in linear response and also decreases as a function of bias. Both these trends can be modeled in terms of prominent spin-dependent Fe vertical bar C-70 interface states close to the Fermi level, unfolding the potential of spinterface science to control and optimize spin currents.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Lancaster, Pa	Editor
	Language		Wos	000332504900007	Publication Date	2014-03-10
	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	14	Open Access
	Notes	; ;			Approved	Most recent IF: 3.836; 2014 IF: 3.736
	Call Number	UA @ lucian @ c:irua:128321			Serial	4596
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	Author	Dzhurakhalov, A.A.; Atanasov, I.; Hou, M.
	Title	Calculation of binary and ternary metallic immiscible clusters with icosahedral structures			Type	A1 Journal article
	Year	2008	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume		Issue		Pages	115415
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Recently, core-shell Ag-Co, Ag-Cu, and “onionlike” Cu-Co equilibrium configurations were predicted in the case of isolated face centered cubic (fcc) bimetallic clusters, and three shell onionlike configurations were predicted in the case of ternary metallic clusters with spherical and truncated octahedral morphologies. In the present paper, immiscible binary CuCo and ternary AgCuCo clusters with icosahedral structures are studied as functions of their size and composition. Clusters studied are formed by 13, 55, 147, 309, and 561 atoms corresponding to the five smallest possible closed shell icosahedral structures. An embedded atom model potential is used to describe their cohesion. Equilibrium configurations are investigated by means of Metropolis Monte Carlo free energy minimization in the (NPT) canonical ensemble. Most simulations are achieved at 10 and 300 K. The effect of temperature on segregation ordering is systematically investigated. Selected cases are used to identify the effect of size and composition on melting. In contrast with fcc clusters, homogeneous onionlike configurations of binary clusters are not predicted. When it is allowed by the composition, a complete outer shell is formed by Cu in binary Cu-Co clusters and by Ag in ternary Ag-Cu-Co clusters. Depending on temperature, Co may precipitate into decahedral groups under the Cu vertices of the icosahedra in binary clusters, while the Co-Cu configuration in ternary clusters drastically depends on the Ag coating. Despite the multicomponent character of the clusters and the immiscibility of the species forming them, for most compositions and sizes, equilibrium structures remain close to perfectly icosahedral at 10 K as well as at 300 K.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Lancaster, Pa	Editor
	Language		Wos	000254542800167	Publication Date	2008-03-11
	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				Approved	Most recent IF: 3.836; 2008 IF: 3.322
	Call Number	UA @ lucian @ c:irua:104033			Serial	4517
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	Author	Jalabert, D.; Pelloux-Gervais, D.; Béché, A.; Hartmann, J.M.; Gergaud, P.; Rouvière, J.L.; Canut, B.
	Title	Depth strain profile with sub-nm resolution in a thin silicon film using medium energy ion scattering			Type	A1 Journal article
	Year	2012	Publication	Physica Status Solidi A-Applications And Materials Science	Abbreviated Journal	Phys Status Solidi A
	Volume	209	Issue	2	Pages	265-267
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	The depth strain profile in silicon from the Si (001) substrate to the surface of a 2 nm thick Si/12 nm thick SiGe/bulk Si heterostructure has been determined by medium energy ion scattering (MEIS). It shows with sub-nanometer resolution and high strain sensitivity that the thin Si cap presents residual compressive strain caused by Ge diffusion coming from the fully strained SiGe layer underneath. The strain state of the SiGe buffer have been checked by X-ray diffraction (XRD) and nano-beam electron diffraction (NBED) measurements.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000303382700005	Publication Date	2011-11-11
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1862-6300;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.775	Times cited	3	Open Access
	Notes				Approved	Most recent IF: 1.775; 2012 IF: 1.469
	Call Number	UA @ lucian @ c:irua:136430			Serial	4497
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	Author	Krstajić, P.M.; Van Duppen, B.; Peeters, F.M.
	Title	Plasmons and their interaction with electrons in trilayer graphene			Type	A1 Journal article
	Year	2013	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	88	Issue	19	Pages	195423
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The interaction between electrons and plasmons in trilayer graphene is investigated within the Overhauser approach resulting in the “plasmaron” quasiparticle. This interaction is cast into a field theoretical problem, and its effect on the energy spectrum is calculated using improved Wigner-Brillouin perturbation theory. The plasmaron spectrum is shifted with respect to the bare electron spectrum by ΔE(k)∼150−200meV for ABC stacked trilayer graphene and for ABA trilayer graphene by ΔE(k)∼30−150 meV[ ΔE(k) ∼1 −5meV] for the hyperbolic (linear) part of the spectrum. The shift in general increases with the electron concentration and electron momentum. The dispersion of plasmarons is more pronounced in ABC stacked than in ABA stacked trilayer graphene, because of the different energy band structure and their different plasmon dispersion.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000327239200003	Publication Date	2013-11-21
	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	10	Open Access
	Notes	; This work was supported by the Flemish Science Foundation (FWO-Vl), by the ESF-EuroGRAPHENE project CON-GRAN, and by the Serbian Ministry of Education and Science, within the Project No. TR 32008. ;			Approved	Most recent IF: 3.836; 2013 IF: 3.664
	Call Number	CMT @ cmt @ c:irua:112702			Serial	4489
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	Author	Cabral, L.R.E.; de Aquino, B.R.C.H.T.; de Souza Silva, C.C.; Milošević, M.V.; Peeters, F.M.
	Title	Two-shell vortex and antivortex dynamics in a Corbino superconducting disk			Type	A1 Journal article
	Year	2016	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	93	Issue	93	Pages	014515
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	We examine theoretically the dynamics of two vortex shells in pinning-free superconducting thin disks in the Corbino geometry. In the first considered case, the inner shell is composed of vortices and the outer one of antivortices, corresponding to a state induced by the stray field of an off-plane magnetic dipole placed on top of the superconductor. In the second considered case, both shells comprise vortices induced by a homogeneous external field. We derive the equation of motion for each shell within the Bardeen-Stephen model and study the dynamics analytically by assuming both shells are rigid and commensurate. In both cases, two distinct regimes for vortex shell motion are identified: For low applied currents the entire configuration rotates rigidly, while above a threshold current the shells decouple from each other and rotate at different angular velocities. Analytical expressions for the decoupling current, the recombination time in the decoupled phases, as well as the voltage-current characteristics are presented. Our analytical results are in excellent agreement with numerical molecular dynamics simulations of the full many-vortex problem.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Lancaster, Pa	Editor
	Language		Wos	000368481600003	Publication Date	2016-01-25
	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	7	Open Access
	Notes	; This work was supported by the Brazilian Science Agencies CAPES, CNPq, and FACEPE under Grants No. APQ-1381-1.05/12, No. APQ 2017-1.05/12, and No. APQ-0598/1.05-08 and by EU-COST Action No. MP1201 and the Research Foundation-Flanders (FWO). ;			Approved	Most recent IF: 3.836
	Call Number	UA @ lucian @ c:irua:131541			Serial	4270
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	Author	Torun, E.; Sahin, H.; Bacaksiz, C.; Senger, R.T.; Peeters, F.M.
	Title	Tuning the magnetic anisotropy in single-layer crystal structures			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	104407
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The effect of an applied electric field and the effect of charging are investigated on themagnetic anisotropy (MA) of various stable two-dimensional (2D) crystals such as graphene, FeCl2, graphone, fluorographene, and MoTe2 using first-principles calculations. We found that themagnetocrystalline anisotropy energy of Co-on-graphene and Os-doped-MoTe2 systems change linearly with electric field, opening the possibility of electric field tuningMAof these compounds. In addition, charging can rotate the easy-axis direction ofCo-on-graphene andOs-doped-MoTe2 systems from the out-of-plane (in-plane) to in-plane (out-of-plane) direction. The tunable MA of the studied materials is crucial for nanoscale electronic technologies such as data storage and spintronics devices. Our results show that controlling the MA of the mentioned 2D crystal structures can be realized in various ways, and this can lead to the emergence of a wide range of potential applications where the tuning and switching of magnetic functionalities are important.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Lancaster, Pa	Editor
	Language		Wos	000360961400004	Publication Date	2015-09-11
	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	; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem Foundation of the Flemish government. Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure), and HPC infrastructure of the University of Antwerp (CalcUA), a division of the Flemish Supercomputer Center (VSC), which is funded by the Hercules Foundation. H.S. is supported by a FWO Pegasus Marie Curie Fellowship. C.B. and R.T.S. acknowledge support from TUBITAK Project No. 111T318. ;			Approved	Most recent IF: 3.836; 2015 IF: 3.736
	Call Number	UA @ lucian @ c:irua:127838			Serial	4269
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	Author	Michel, K.H.; Costamagna; Peeters, F.M.
	Title	Theory of anharmonic phonons in two-dimensional crystals			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	134302
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Anharmonic effects in an atomic monolayer thin crystal with honeycomb lattice structure are investigated by analytical and numerical lattice dynamical methods. Starting from a semiempirical model for anharmonic couplings of third and fourth orders, we study the in-plane and out-of-plane (flexural) mode components of the generalized wave vector dependent Gruneisen parameters, the thermal tension and the thermal expansion coefficients as a function of temperature and crystal size. From the resonances of the displacement-displacement correlation functions, we obtain the renormalization and decay rate of in-plane and flexural phonons as a function of temperature, wave vector, and crystal size in the classical and in the quantum regime. Quantitative results are presented for graphene. There, we find that the transition temperature T-alpha from negative to positive thermal expansion is lowered with smaller system size. Renormalization of the flexural mode has the opposite effect and leads to values of T-alpha approximate to 300 K for systems of macroscopic size. Extensive numerical analysis throughout the Brillouin zone explores various decay and scattering channels. The relative importance of normal and umklapp processes is investigated. The work is complementary to crystalline membrane theory and computational studies of anharmonic effects in two-dimensional crystals.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Lancaster, Pa	Editor
	Language		Wos	000353031000001	Publication Date	2015-04-17
	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	38	Open Access
	Notes	; We thank B. Verberck, D. Lamoen, and A. Dobry for useful comments. We acknowledge funding from the FWO (Belgium)-MINCyT (Argentina) collaborative research project. This work is supported by the EuroGRAPHENE project CONGRAN. ;			Approved	Most recent IF: 3.836; 2015 IF: 3.736
	Call Number	UA @ lucian @ c:irua:132512			Serial	4263
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	Author	Kang, J.; Sahin, H.; Ozaydin, H.D.; Senger, R.T.; Peeters, F.M.
	Title	TiS₃ nanoribbons : width-independent band gap and strain-tunable electronic properties			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	075413
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The electronic properties, carrier mobility, and strain response of TiS3 nanoribbons (TiS3 NRs) are investigated by first-principles calculations. We found that the electronic properties of TiS3 NRs strongly depend on the edge type (a or b). All a-TiS3 NRs are metallic with a magnetic ground state, while b-TiS3 NRs are direct band gap semiconductors. Interestingly, the size of the band gap and the band edge position are almost independent of the ribbon width. This feature promises a constant band gap in a b-TiS3 NR with rough edges, where the ribbon width differs in different regions. The maximum carrier mobility of b-TiS3 NRs is calculated by using the deformation potential theory combined with the effective mass approximation and is found to be of the order 10(3) cm(2) V-1 s(-1). The hole mobility of the b-TiS3 NRs is one order of magnitude lower, but it is enhanced compared to the monolayer case due to the reduction in hole effective mass. The band gap and the band edge position of b-TiS3 NRs are quite sensitive to applied strain. In addition we investigate the termination of ribbon edges by hydrogen atoms. Upon edge passivation, the metallic and magnetic features of a-TiS3 NRs remain unchanged, while the band gap of b-TiS3 NRs is increased significantly. The robust metallic and ferromagnetic nature of a-TiS3 NRs is an essential feature for spintronic device applications. The direct, width-independent, and strain-tunable band gap, as well as the high carrier mobility, of b-TiS3 NRs is of potential importance in many fields of nanoelectronics, such as field-effect devices, optoelectronic applications, and strain sensors.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Lancaster, Pa	Editor
	Language		Wos	000359344100014	Publication Date	2015-08-10
	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 Flemish Science Foundation (FWO-Vl) and the Methusalem foundation of the Flemish government. Computational resources were provided by TUBITAK ULAKBIM, the High Performance and Grid Computing Center (TR-Grid e-Infrastructure), and the HPC infrastructure of the University of Antwerp (CalcUA), a division of the Flemish Supercomputer Center (VSC), which is funded by the Hercules Foundation. H.S. is supported by a FWO Pegasus-Long Marie Curie Fellowship, and J.K. is supported by a FWO Pegasus-Short Marie Curie Fellowship. H.S. and R.T.S. acknowledge support from TUBITAK through Project No. 114F397. ;			Approved	Most recent IF: 3.836; 2015 IF: 3.736
	Call Number	UA @ lucian @ c:irua:127760			Serial	4259
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	Author	Sahin, H.
	Title	Structural and phononic characteristics of nitrogenated holey graphene			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	085421
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Recent experimental studies showed that formation of a two-dimensional crystal structure of nitrogenated holey graphene (NHG) is possible. Similar to graphene, NHGs have an atomically thin and strong crystal structure. Using first-principles calculations, we investigate the structural, phononic, and thermal properties of monolayer NHG crystal. Our charge analysis reveals that the charged holey sites of NHG provide a reactive ground for further functionalization by adatoms or molecules. We also found that similar to graphene, the NHG structure has quite high-frequency phonon modes and the presence of nitrogen atoms leads to the emergence of additional vibrational modes. Our phonon analysis reveals the presence of three characteristic Raman-active modes of NHG. Furthermore, the analysis of constant-volume heat capacity showed that the NHG structure has a linear temperature dependence in the low-temperature region. The strong lattice structure and unique thermal properties of the NHG crystal structure are desirable in nanoscale device applications.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Lancaster, Pa	Editor
	Language		Wos	000359860700007	Publication Date	2015-08-19
	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	49	Open Access
	Notes	; 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	UA @ lucian @ c:irua:127755			Serial	4252
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	Author	Missault, N.; Vasilopoulos, P.; Vargiamidis, V.; Peeters, F.M.; Van Duppen, B.
	Title	Spin- and valley-dependent transport through arrays of ferromagnetic silicene junctions			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	195423
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	We study ballistic transport of Dirac fermions in silicene through arrays of barriers, of width d, in the presence of an exchange field M and a tunable potential of height U or depth-U. The spin-and valley-resolved conductances as functions of U or M, exhibit resonances away from the Dirac point (DP) and close to it a pronounced dip that becomes a gap when a critical electric field E-z is applied. This gap widens by increasing the number of barriers and can be used to realize electric field-controlled switching of the current. The spin p(s) and valley p(v) polarizations of the current near the DP increase with Ez or M and can reach 100% for certain of their values. These field ranges widen significantly by increasing the number of barriers. Also, ps and pv oscillate nearly periodically with the separation between barriers or wells and can be inverted by reversing M.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Lancaster, Pa	Editor
	Language		Wos	000364998100006	Publication Date	2015-11-20
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1098-0121; 1550-235x	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.836	Times cited	54	Open Access
	Notes	; This work was supported by the Canadian NSERC Grant No. OGP0121756 (P.V.) and by the Flemish Science Foundation (FWO-Vl) with a Ph.D. research grant (B.V.D.). ;			Approved	Most recent IF: 3.836; 2015 IF: 3.736
	Call Number	UA @ lucian @ c:irua:130264			Serial	4247
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	Author	Çakir, D.; Sevik, C.; Peeters, F.M.
	Title	Significant effect of stacking on the electronic and optical properties of few-layer black phosphorus			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	165406
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The effect of the number of stacking layers and the type of stacking on the electronic and optical properties of bilayer and trilayer black phosphorus are investigated by using first-principles calculations within the framework of density functional theory. We find that inclusion of many-body effects (i.e., electron-electron and electron-hole interactions) modifies strongly both the electronic and optical properties of black phosphorus. While trilayer black phosphorus with a particular stacking type is found to be a metal by using semilocal functionals, it is predicted to have an electronic band gap of 0.82 eV when many-body effects are taken into account within the G(0)W(0) scheme. Though different stacking types result in similar energetics, the size of the band gap and the optical response of bilayer and trilayer phosphorene are very sensitive to the number of layers and the stacking type. Regardless of the number of layers and the type of stacking, bilayer and trilayer black phosphorus are direct band gap semiconductors whose band gaps vary within a range of 0.3 eV. Stacking arrangements that are different from the ground state structure in both bilayer and trilayer black phosphorus exhibit significant modified valence bands along the zigzag direction and result in larger hole effective masses. The optical gap of bilayer (trilayer) black phosphorus varies by 0.4 (0.6) eV when changing the stacking type. The calculated binding energy of the bound exciton hardly changes with the type of stacking and is found to be 0.44 (0.30) eV for bilayer (trilayer) phosphorous.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Lancaster, Pa	Editor
	Language		Wos	000362435300005	Publication Date	2015-10-08
	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	127	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 support from Turkish Academy of Sciences (TUBA-GEBIP). ;			Approved	Most recent IF: 3.836; 2015 IF: 3.736
	Call Number	UA @ lucian @ c:irua:128320			Serial	4242
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	Author	Tahir, M.; Vasilopoulos, P.; Peeters, F.M.
	Title	Quantum magnetotransport properties of a MoS₂ monolayer			Type	A1 Journal article
	Year	2016	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	93	Issue	93	Pages	035406
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	We study transport properties of a MoS2 monolayer in the presence of a perpendicular magnetic field B. We derive and discuss its band structure and take into account spin and valley Zeeman effects. Compared to a conventional two-dimensional electron gas, these effects lead to new quantum Hall plateaus and new peaks in the longitudinal resistivity as functions of the magnetic field. The field B leads to a significant enhancement of the spin splitting in the conduction band, to a beating of the Shubnikov-de Haas (SdH) oscillations in the low-field regime, and to their splitting in the high-field regime. The Zeeman fields suppress significantly the beating of the SdH oscillations in the low-field regime and strongly enhance their splitting at high fields. The spin and valley polarizations show a similar beating pattern at low fields and are clearly separated at high fields in which they attain a value higher than 90%.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Lancaster, Pa	Editor
	Language		Wos	000367663500003	Publication Date	2016-01-05
	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	42	Open Access
	Notes	; This work was supported by 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
	Call Number	UA @ lucian @ c:irua:131093			Serial	4233
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	Author	Brito, B.G.A.; Candido, L.; Hai, G.-Q.; Peeters, F.M.
	Title	Quantum effects in a free-standing graphene lattice : path-integral against classical Monte Carlo simulations			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	195416
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	In order to study quantum effects in a two-dimensional crystal lattice of a free-standing monolayer graphene, we have performed both path-integral Monte Carlo (PIMC) and classical Monte Carlo (MC) simulations for temperatures up to 2000 K. The REBO potential is used for the interatomic interaction. The total energy, interatomic distance, root-mean-square displacement of the atom vibrations, and the free energy of the graphene layer are calculated. The obtained lattice vibrational energy per atom from the classical MC simulation is very close to the energy of a three-dimensional harmonic oscillator 3k(B)T. The PIMC simulation shows that quantum effects due to zero-point vibrations are significant for temperatures T < 1000 K. The quantum contribution to the lattice vibrational energy becomes larger than that of the classical lattice for T < 400 K. The lattice expansion due to the zero-point motion causes an increase of 0.53% in the lattice parameter. A minimum in the lattice parameter appears at T similar or equal to 500 K. Quantum effects on the atomic vibration amplitude of the graphene lattice and its free energy are investigated.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Lancaster, Pa	Editor
	Language		Wos	000368095400004	Publication Date	2015-11-13
	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	22	Open Access
	Notes	; This research was supported by the Brazilian agencies FAPESP, FAPEG, and CNPq, 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	UA @ lucian @ c:irua:131144			Serial	4232
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	Author	Neek-Amal, M; Peeters, F.M.
	Title	Partially hydrogenated and fluorinated graphene : structure, roughness, and negative thermal expansion			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	155430
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The structural properties of partially hydrogenated and fluorinated graphene with different percentages of H/F atoms are investigated using molecular dynamics simulations based on reactive force field (ReaxFF) potentials. We found that the roughness of graphene varies with the percentage (p) of H or F and in both cases is maximal around p = 50%. Similar results were obtained for partially oxidized graphene. The two-dimensional area size of partially fluorinated and hydrogenated graphene exhibits a local minimum around p = 35% coverage. The lattice thermal contraction in partially functionalized graphene is found to be one order of magnitude larger than that of fully covered graphene. We also show that the armchair structure for graphene oxide (similar to the structure of fully hydrogenated and fluorinated graphene) is unstable. Our results show that the structure of partially functionalized graphene changes nontrivially with the C : H and C : F ratio as well as with temperature.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Lancaster, Pa	Editor
	Language		Wos	000363294100005	Publication Date	2015-10-23
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1098-0121; 1550-235x	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.836	Times cited	5	Open Access
	Notes	; This work was 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	UA @ lucian @ c:irua:129448			Serial	4221
Permanent link to this record



	Author	Zha, G.-Q.; Covaci, L.; Peeters, F.M.; Zhou, S.-P.
	Title	Majorana zero-energy modes and spin current evolution in mesoscopic superconducting loop systems with spin-orbit interaction			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	094516
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The Majorana zero modes and persistent spin current in mesoscopic d-wave-superconducting loops with spin-orbit (SO) interaction are investigated by numerically solving the spin-generalized Bogoliubov-de Gennes equations self-consistently. For some appropriate strength of the SO coupling, Majorana zero-energy states and sharp jumps of the spin-polarized currents can be observed when the highest energy levels cross the Fermi energy in the spectrum, leading to spin currents with opposite chirality flowing near the inner and outer edges of the sample. When the threaded magnetic flux turns on, four flux-dependent patterns of the persistent spin current with step-like features show up, accompanied by Majorana edge modes at flux values where the energy gap closes. Moreover, the Majorana zero mode is highly influenced by the direction of the Zeeman field. A finite in-plane field can lead to the gap opening since the inversion symmetry is broken. Remarkably, multiple Majorana zero-energy states occur in the presence of an out-of-plane field h(z), and the number of steps in the spin current evolution can be effectively tuned by the field strength due to the shift of Majorana zero modes. Finally, when the loop sample contains surface indentation defects, zero-energy modes can always show up in the presence of an appropriate h(z). Interestingly, multiple Majorana states may be present in the system with a corner defect even if h(z) = 0.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Lancaster, Pa	Editor
	Language		Wos	000362081000002	Publication Date	2015-09-30
	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	11	Open Access
	Notes	; This work was supported by National Natural Science Foundation of China under Grants No. 61371020, No. 61271163, and No. 61571277, 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	UA @ lucian @ c:irua:132467			Serial	4203
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	Author	Kang, J.; Horzum, S.; Peeters, F.M.
	Title	Heterostructures of graphene and nitrogenated holey graphene: Moire pattern and Dirac ring			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	195419
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Nitrogenated holey graphene (NHG) is a recently synthesized two-dimensional material. In this paper the structural and electronic properties of heterostructures of graphene and NHG are investigated using first-principles and tight-binding calculations. Due to the lattice mismatch between NHG and graphene, the formation of a moire pattern is preferred in the graphene/NHG heterostructure, instead of a lattice-coherent structure. In moire-patterned graphene/NHG, the band gap opening at the K point is negligible, and the linear band dispersion of graphene survives. Applying an electric field modifies the coupling strength between the two atomic layers. The Fermi velocity upsilon(F) is reduced as compared to the one of pristine graphene, and its magnitude depends on the twist angle theta between graphene and NHG: For theta = 0 degrees, upsilon(F) is 30% of that of graphene, and it increases rapidly to a value of 80% with increasing theta. The heterostructure exhibits electron-hole asymmetry in upsilon(F), which is large for small theta. In NHG encapsulated between two graphene layers, a “Dirac ring” appears around the K point. Its presence is robust with respect to the relative stacking of the two graphene layers. These findings can be useful for future applications of graphene/NHG heterostructures.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Lancaster, Pa	Editor
	Language		Wos	000364998000006	Publication Date	2015-11-19
	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	33	Open Access
	Notes				Approved	Most recent IF: 3.836; 2015 IF: 3.736
	Call Number	UA @ lucian @ c:irua:130266			Serial	4189
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	Author	Peymanirad, F.; Neek Amal, M.; Beheshtian, J.; Peeters, F.M.
	Title	Graphene-silicene bilayer : a nanocapacitor with permanent dipole and piezoelectricity effect			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	155113
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Using density functional theory, we study the electronic properties of a graphene-silicene bilayer (GSB). A single layer of silicene binds to the graphene layer with adhesion energy of about 25 meV/atom. This adhesion energy between the two layers follows accurately the well-known -1/z(2) dispersion energy as found between two infinite parallel plates. In small flakes of GSB with hydrogenated edges, negative charge is transferred from the graphene layer to the silicene layer, producing a permanent and a switchable polar bilayer, while in an infinite GSB, the negative charge is transferred from the silicene layer to the graphene layer. The graphene-silicene bilayer is a good candidate for a nanocapacitor with piezoelectric capabilities. We found that the permanent dipole of the bilayer can be tuned by an external perpendicular electric field.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Lancaster, Pa	Editor
	Language		Wos	000362493400002	Publication Date	2015-10-09
	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	17	Open Access
	Notes				Approved	Most recent IF: 3.836; 2015 IF: 3.736
	Call Number	UA @ lucian @ c:irua:128762			Serial	4188
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