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	Author	Hafiz, H.; Suzuki, K.; Barbiellini, B.; Orikasa, Y.; Callewaert, V.; Kaprzyk, S.; Itou, M.; Yamamoto, K.; Yamada, R.; Uchimoto, Y.; Sakurai, Y.; Sakurai, H.; Bansil, A.
	Title	Visualizing redox orbitals and their potentials in advanced lithium-ion battery materials using high-resolution x-ray Compton scattering			Type	A1 Journal article
	Year	2017	Publication	Science Advances	Abbreviated Journal	Sci. Adv.
	Volume	3	Issue	8	Pages	e1700971
	Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
	Abstract	Reduction-oxidation (redox) reactions are the key processes that underlie the batteries powering smartphones, laptops, and electric cars. A redox process involves transfer of electrons between two species. For example, in a lithium-ion battery, current is generated when conduction electrons from the lithium anode are transferred to the redox orbitals of the cathode material. The ability to visualize or image the redox orbitals and how these orbitals evolve under lithiation and delithiation processes is thus of great fundamental and practical interest for understanding the workings of battery materials. We show that inelastic scattering spectroscopy using high-energy x-ray photons (Compton scattering) can yield faithful momentum space images of the redox orbitals by considering lithium iron phosphate (LiFePO4 or LFP) as an exemplar cathode battery material. Our analysis reveals a new link between voltage and the localization of transition metal 3d orbitals and provides insight into the puzzling mechanism of potential shift and how it is connected to the modification of the bond between the transition metal and oxygen atoms. Our study thus opens a novel spectroscopic pathway for improving the performance of battery materials.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000411589900055	Publication Date	2017-08-24
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2375-2548	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor		Times cited	9	Open Access
	Notes	The work at Northeastern University was supported by the U.S. Department of Energy (DOE), Office of Science, Basic Energy Sciences (grant no. DE-FG02-07ER46352) and benefited from the Northeastern University’s Advanced Scientific Computation Center and the National Energy Research Scientific Computing Center supercomputing center through DOE grant no. DEAC02-05CH11231. The work at Gunma University, Japan Synchrotron Radiation Research Institute (JASRI), and Kyoto University was supported by the Japan Science and Technology Agency. K.S. was supported by Grant-in-Aid for Young Scientists (B) from MEXT KAKENHI under grant nos. 24750065 and 15K17873. The Compton scattering experiments were performed with the approval of JASRI (proposal no. 2014A1289). V.C. was supported by the FWO-Vlaanderen through project no. G. 1161 0224.14N.			Approved	Most recent IF: NA
	Call Number	CMT @ cmt @c:irua:145034			Serial	4637
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	Author	Lu, J.; Bartholomeeusen, E.; Sels, B.F.; Schryvers, D.
	Title	Internal architecture of coffin-shaped ZSM-5 zeolite crystals with hourglass contrast unravelled by focused ion beam-assisted transmission electron microscopy: INTERNAL ARCHITECTURE OF COFFIN-SHAPED			Type	A1 Journal article
	Year	2017	Publication	Journal of microscopy	Abbreviated Journal	J Microsc-Oxford
	Volume	265	Issue	265	Pages	27-33
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	Optical microscopy, focused ion beam and transmission electron microscopy are combined to study the internal architecture in a coffin-shaped ZSM-5 crystal showing an hourglass contrast in optical microscopy. Based on parallel lamellas from different positions in the crystal, the orientation relationships between the intergrowth components of the crystal are studied and the internal architecture and growth mechanism are illustrated. The crystal is found to contain two pyramid-like components aside from a central component. Both pyramid-like components are rotated by 90 degrees along the common c-axis and with respect to the central component while the interfaces between the components show local zig-zag feature, the latter indicating variations in relative growth velocity of the two components. The pyramid-like intergrowth components are larger and come closer to one another in the middle of the crystal than at the edges, but they do not connect. A model of multisite nucleation and growth of 90 degrees intergrowth components is proposed.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000392487400004	Publication Date	2016-08-19
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0022-2720	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.692	Times cited	4	Open Access	OpenAccess
	Notes	Fonds Wetenschappelijk Onderzoek, G.0603.10N ;			Approved	Most recent IF: 1.692
	Call Number	EMAT @ emat @ c:irua:141015			Serial	4437
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	Author	Torfs, E.; Vajs, J.; Bidart de Macedo, M.; Cools, F.; Vanhoutte, B.; Gorbanev, Y.; Bogaerts, A.; Verschaeve, L.; Caljon, G.; Maes, L.; Delputte, P.; Cos, P.; Komrlj, J.; Cappoen, D.
	Title	Synthesis and in vitro investigation of halogenated 1,3-bis(4-nitrophenyl)triazenide salts as antitubercular compounds			Type	A1 Journal article
	Year	2017	Publication	Chemical biology and drug design	Abbreviated Journal	Chem Biol Drug Des
	Volume		Issue		Pages	1-10
	Keywords	A1 Journal article; Pharmacology. Therapy; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	The diverse pharmacological properties of the diaryltriazenes have sparked the interest to investigate their potential to be repurposed as antitubercular drug candidates. In an attempt to improve the antitubercular activity of a previously constructed diaryltriazene library, eight new halogenated nitroaromatic triazenides were synthesized and underwent biological evaluation. The potency of the series was confirmed against the Mycobacterium tuberculosis lab strain H37Ra, and for the most potent derivative, we observed a minimal inhibitory concentration of 0.85 μm. The potency of the triazenide derivatives against M. tuberculosis H37Ra was found to be highly dependent on the nature of the halogenated phenyl substituent and less dependent on cationic species used for the preparation of the salts. Although the inhibitory concentration against J774A.1 macrophages was observed at 3.08 μm, the cellular toxicity was not mediated by the generation of nitroxide intermediate as confirmed by electron paramagnetic resonance spectroscopy, whereas no in vitro mutagenicity could be observed for the new halogenated nitroaromatic triazenides when a trifluoromethyl substituent was present on both the aryl moieties.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Copenhagen	Editor
	Language		Wos	000422952300027	Publication Date	2017-08-28
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1747-0277; 1747-0285; 1397-002x	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.396	Times cited	5	Open Access	OpenAccess
	Notes				Approved	Most recent IF: 2.396
	Call Number	UA @ lucian @ c:irua:147182			Serial	4794
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	Author	Timmis, K.; de Vos, W.M.; Luis Ramos, J.; Vlaeminck, S.E.; Prieto, A.; Danchin, A.; Verstraete, W.; de Lorenzo, V.; Lee, S.Y.; Brussow, H.; Timmis, J.K.; Singh, B.K.
	Title	The contribution of microbial biotechnology to sustainable development goals			Type	Editorial
	Year	2017	Publication	Microbial biotechnology	Abbreviated Journal
	Volume	10	Issue	5	Pages	984-987
	Keywords	Editorial; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000411491300001	Publication Date	2017-08-25
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1751-7915	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor		Times cited		Open Access
	Notes				Approved	no
	Call Number	UA @ admin @ c:irua:146778			Serial	8653
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	Author	Sieger, M.; Pahlke, P.; Lao, M.; Eisterer, M.; Meledin, A.; Van Tendeloo, G.; Ottolinger, R.; Haenisch, J.; Holzapfel, B.; Usoskin, A.; Kursumovic, A.; MacManus-Driscoll, J.L.; Stafford, B.H.; Bauer, M.; Nielsch, K.; Schultz, L.; Huehne, R.
	Title	Tailoring microstructure and superconducting properties in thick BaHfO₃ and Ba₂YNb/Ta)O-6 doped YBCO films on technical templates			Type	A1 Journal article
	Year	2017	Publication	IEEE transactions on applied superconductivity	Abbreviated Journal
	Volume	27	Issue	4	Pages	6601407
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	The current transport capability of YBa2Cu3O7-x(YBCO) based coated conductors (CCs) is mainly limited by two features: the grain boundaries of the used textured template, which are transferred into the superconducting film through the buffer layers, and the ability to pin magnetic flux lines by incorporation of defined defects in the crystal lattice. By adjusting the deposition conditions, it is possible to tailor the pinning landscape in doped YBCO in order to meet specific working conditions (T, B) for CC applications. To study these effects, we deposited YBCO layers with a thickness of about 1-2 mu m using pulsed laser deposition on buffered rolling-assisted biaxially textured Ni-W substrates as well as on metal tapes having either an ion-beam-texturedYSZbuffer or an MgO layer textured by inclined substrate deposition. BaHfO3 and the mixed double-perovskite Ba2Y(Nb/Ta)O-6 were incorporated as artificial pinning centers in these YBCO layers. X-ray diffraction confirmed the epitaxial growth of the superconductor on these templates as well as the biaxially oriented incorporation of the secondary phase additions in the YBCO matrix. A critical current density J(c) of more than 2 MA/cm(2) was achieved at 77 K in self-field for 1-2 mu m thick films. Detailed TEM (transmission electron microscopy) studies revealed that the structure of the secondary phase can be tuned, forming c-axis aligned nanocolumns, ab-oriented platelets, or a combination of both. Transport measurements show that the J(c) anisotropy in magnetic fields is reduced by doping and the peak in the J(c) (theta) curves can be correlated to the microstructural features.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	New York, N.Y.	Editor
	Language		Wos	000394588100001	Publication Date	2016-12-24
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1051-8223	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor		Times cited	12	Open Access	OpenAccess
	Notes	; This work was supported by EUROTAPES, a collaborative project funded by the European Commission's Seventh Framework Program (FP7/2007-2013) under Grant Agreement no. 280432. ;			Approved	Most recent IF: NA
	Call Number	UA @ lucian @ c:irua:141961			Serial	4693
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	Author	Ranjbar, S.; Hadipour, A.; Vermang, B.; Batuk, M.; Hadermann, J.; Garud, S.; Sahayaraj, S.; Meuris, M.; Brammertz, G.; da Cunha, A.F.; Poortmans, J.
	Title	P-N Junction Passivation in Kesterite Solar Cells by Use of Solution-Processed TiO2 Layer			Type	A1 Journal article
	Year	2017	Publication	IEEE journal of photovoltaics	Abbreviated Journal	Ieee J Photovolt
	Volume	7	Issue	7	Pages	1130-1135
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
	Abstract	In this work, we used a solution-processed TiO2 layer between Cu2ZnSnSe4 and CdS buffer layer to reduce the recombination at the p–n junction. Introducing the TiO2 layer showed a positive impact on VOC but fill factor and efficiency decreased. Using a KCN treatment, we could create openings in the TiO2 layer, as confirmed by transmission electron microscopy measurements. Formation of these openings in the TiO2 layer led to the improvement of the short-circuit current, fill factor, and the efficiency of the modified solar cells.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000404258900026	Publication Date	2017-04-25
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2156-3381	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.712	Times cited	2	Open Access	OpenAccess
	Notes	This work was supported in part by the European Union’s Horizon 2020 research and innovation program under Grant 640868, in part by the Flemish government, Department Economy, Science and Innovation, in part by the FEDER funds through the COMPETE 2020 Programme, and in part by the National Funds through FCT – Portuguese Foundation for Science and Technology under the project UID/CTM/50025/2013. The work of S. Ranjbar was supported by the Portuguese Science and Technology Foundation through Ph.D. grant SFRH/BD/78409/2011. The work of B. Vermang was supported by the Flemish Research Foundation FWO (mandate 12O4215N).			Approved	Most recent IF: 3.712
	Call Number	EMAT @ emat @ c:irua:143986			Serial	4583
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	Author	Conti, S.; Perali, A.; Peeters, F.M.; Neilson, D.
	Title	Multicomponent electron-hole superfluidity and the BCS-BEC crossover in double bilayer graphene			Type	A1 Journal article
	Year	2017	Publication	Physical review letters	Abbreviated Journal	Phys Rev Lett
	Volume	119	Issue	25	Pages	257002
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	<script type='text/javascript'>document.write(unpmarked('Superfluidity in coupled electron-hole sheets of bilayer graphene is predicted here to be multicomponent because of the conduction and valence bands. We investigate the superfluid crossover properties as functions of the tunable carrier densities and the tunable energy band gap Eg. For small band gaps there is a significant boost in the two superfluid gaps, but the interaction-driven excitations from the valence to the conduction band can weaken the superfluidity, even blocking the system from entering the Bose-Einstein condensate (BEC) regime at low densities. At a given larger density, a band gap E-g similar to 80-120 meV can carry the system into the strong-pairing multiband BCS-BEC crossover regime, the optimal range for realization of high-Tc superfluidity.'));
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	New York, N.Y.	Editor
	Language		Wos	000418619100017	Publication Date	2017-12-22
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0031-9007	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	8.462	Times cited	18	Open Access
	Notes	; We thank Mohammad Zarenia for useful discussions. Part of this work was supported by FWO-VI (Flemish Science Foundation) and the Methusalem program. ;			Approved	Most recent IF: 8.462
	Call Number	UA @ lucian @ c:irua:148509			Serial	4885
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	Author	Groenendijk, D.J.; Autieri, C.; Girovsky, J.; Martinez-Velarte, M.C.; Manca, N.; Mattoni, G.; Monteiro, A.M.R.V.L.; Gauquelin, N.; Verbeeck, J.; Otte, A.F.; Gabay, M.; Picozzi, S.; Caviglia, A.D.
	Title	Spin-orbit semimetal SrIrO₃ in the two-dimensional limit			Type	A1 Journal article
	Year	2017	Publication	Physical review letters	Abbreviated Journal	Phys Rev Lett
	Volume	119	Issue	25	Pages	256403
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	<script type='text/javascript'>document.write(unpmarked('We investigate the thickness-dependent electronic properties of ultrathin SrIrO3 and discover a transition from a semimetallic to a correlated insulating state below 4 unit cells. Low-temperature magnetoconductance measurements show that spin fluctuations in the semimetallic state are significantly enhanced while approaching the transition point. The electronic properties are further studied by scanning tunneling spectroscopy, showing that 4 unit cell SrIrO(3)d is on the verge of a gap opening. Our density functional theory calculations reproduce the critical thickness of the transition and show that the opening of a gap in ultrathin SrIrO3 requires antiferromagnetic order.'));
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	New York, N.Y.	Editor
	Language		Wos	000418619100014	Publication Date	2017-12-22
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0031-9007	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	8.462	Times cited	79	Open Access	OpenAccess
	Notes	; This work was supported by The Netherlands Organisation for Scientific Research (NWO/OCW) as part of the Frontiers of Nanoscience program (NanoFront), by the Dutch Foundation for Fundamental Research on Matter (FOM), and by the European Research Council under the European Union's H2020 programme/ERC Grant Agreement No. [677458]. The authors thank R. Claessen, P. Schutz, D. Di Sante, G. Sangiovanni, and A. Santander Syro for useful discussions. M. G. gratefully acknowledges support from the French National Research Agency (ANR) (Project LACUNES No. ANR-13-BS04-0006-01). C. A. and S. P. acknowledge financial support from Fondazione Cariplo via the project Magister (Project No. 2013-0726) and from CNR-SPIN via the Seed Project “CAMEO”. N. G. and J. V. acknowledge support from the GOA project “Solarpaint” of the University of Antwerp. The Qu-AntEM microscope was partly funded by the Hercules fund from the Flemish Government. ;			Approved	Most recent IF: 8.462
	Call Number	UA @ lucian @ c:irua:148510			Serial	4897
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	Author	de Araujo, J.L.B.; Munarin, F.F.; Farias, G.A.; Peeters, F.M.; Ferreira, W.P.
	Title	Structure and reentrant percolation in an inverse patchy colloidal system			Type	A1 Journal article
	Year	2017	Publication	Physical Review E	Abbreviated Journal
	Volume	95	Issue	6	Pages	062606
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Two-dimensional systems of inverse patchy colloids modeled as disks with a central charge and having their surface decorated with oppositely pointlike charged patches are investigated using molecular dynamics simulations. The self-assembly of the patchy colloids leads to diverse ground state configurations ranging from crystalline arrangements of monomers to linear clusters, ramified linear clusters and to percolated configurations. Two structural phase diagrams are constructed: (1) as a function of the net charge and area fraction, and (2) as a function of the net charge and the range of the pair interaction potential. An interesting reentrant percolation transition is obtained as a function of the net charge of the colloids. We identify distinct mechanisms that lead to the percolation transition.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000404545700005	Publication Date	2017-06-27
	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	5	Open Access
	Notes				Approved	no
	Call Number	UA @ admin @ c:irua:152628			Serial	8587
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	Author	Yang, W.; Misko, V.R.; Tempère, J.; Kong, M.; Peeters, F.M.
	Title	Artificial living crystals in confined environment			Type	A1 Journal article
	Year	2017	Publication	Physical Review E	Abbreviated Journal	Phys Rev E
	Volume	95	Issue	6	Pages	062602
	Keywords	A1 Journal article; Theory of quantum systems and complex systems; Condensed Matter Theory (CMT)
	Abstract	Similar to the spontaneous formation of colonies of bacteria, flocks of birds, or schools of fish, “living crystals” can be formed by artificial self-propelled particles such as Janus colloids. Unlike usual solids, these “crystals” are far from thermodynamic equilibrium. They fluctuate in time forming a crystalline structure, breaking apart and re-forming again. We propose a method to stabilize living crystals by applying a weak confinement potential that does not suppress the ability of the particles to perform self-propelled motion, but it stabilizes the structure and shape of the dynamical clusters. This gives rise to such configurations of living crystals as “living shells” formed by Janus colloids. Moreover, the shape of the stable living clusters can be controlled by tuning the potential strength. Our proposal can be verified experimentally with either artificial microswimmers such as Janus colloids, or with living active matter.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000402667600006	Publication Date	2017-06-06
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2470-0045;2470-0053;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.366	Times cited	10	Open Access
	Notes	; This work was supported by the “Odysseus” Program of the Flemish Government and the Flemish Research Foundation (FWO-Vl) (Belgium), the Flemish Research Foundation (through Projects No. G.0115.12N, No. G.0119.12N, No. G.0122.12N, and No. G.0429.15N), and the Research Fund of the University of Antwerp. W.Y. acknowledges the support from the National Natural Science Foundation of China under Grants No. 11204199 and No. 51135007, the China Scholarship Council, the 131 project and the Program for the Outstanding Innovative Teams of Higher Learning Institutions of Shanxi, and a project under Grant No. 2016-096 by Shanxi Scholarship Council of China. ;			Approved	Most recent IF: 2.366
	Call Number	UA @ lucian @ c:irua:144205			Serial	4641
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	Author	Carmesin, C.; Schowalter, M.; Lorke, M.; Mourad, D.; Grieb, T.; Müller-Caspary, K.; Yacob, M.; Reithmaier, J.P.; Benyoucef, M.; Rosenauer, A.; Jahnke, F.
	Title	Interplay of morphology, composition, and optical properties of InP-based quantum dots emitting at the 1.55 \mum telecom wavelength			Type	A1 Journal article
	Year	2017	Publication	Physical review B	Abbreviated Journal	Phys Rev B
	Volume	96	Issue	23	Pages	235309
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	<script type='text/javascript'>document.write(unpmarked('Results for the development and detailed analysis of self-organized InAs/InAlGaAs/InP quantum dots suitable for single-photon emission at the 1.55 mu m telecom wavelength are reported. The structural and compositional properties of the system are obtained from high-resolution scanning transmission electron microscopy of individual quantum dots. The system is composed of almost pure InAs quantum dots embedded in quaternary InAlGaAs barrier material, which is lattice matched to the InP substrate. When using the measured results for a representative quantum-dot geometry as well as experimentally reconstructed alloy concentrations, a combination of strain-field and electronic-state calculations is able to reproduce the quantum-dot emission wavelength in agreement with the experimentally determined photoluminescence spectrum. The inhomogeneous broadening of the latter can be related to calculated variations of the emission wavelength for the experimentally deduced In-concentration fluctuations and size variations.'));
	Address
	Corporate Author				Thesis
	Publisher	American Physical Society	Place of Publication	New York, N.Y	Editor
	Language		Wos	000418654200009	Publication Date	2017-12-26
	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	3	Open Access	OpenAccess
	Notes	; The authors gratefully acknowledge financial support from the Deutsche Forschungsgemeinschaft Project No. JA 14-1, the BMBF Projects Q.com-H No. 16KIS0111 and No. 16KIS0112, as well as computational resources from HLRN (Hannover, Berlin). ;			Approved	Most recent IF: 3.836
	Call Number	UA @ lucian @ c:irua:148505			Serial	4882
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	Author	Zhang, L.-F.; Covaci, L.; Milošević, M.V.
	Title	Topological phase transitions in small mesoscopic chiral p-wave superconductors			Type	A1 Journal article
	Year	2017	Publication	Physical review B	Abbreviated Journal	Phys Rev B
	Volume	96	Issue	22	Pages	224512
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	<script type='text/javascript'>document.write(unpmarked('Spin-triplet chiral p-wave superconductivity is typically described by a two-component order parameter, and as such is prone to unique emergent effects when compared to the standard single-component superconductors. Here we present the equilibrium phase diagram for small mesoscopic chiral p-wave superconducting disks in the presence of magnetic field, obtained by solving the microscopic Bogoliubov-de Gennes equations self-consistently. In the ultrasmall limit, the cylindrically symmetric giant-vortex states form the ground state of the system. However, with increasing sample size, the cylindrical symmetry is broken as the two components of the order parameter segregate into domains, and the number of fragmented domain walls between them characterizes the resulting states. Such domain walls are topological defects unique for the p-wave order, and constitute a dominant phase in the mesoscopic regime. Moreover, we find two possible types of domain walls, identified by their chirality-dependent interaction with the edge states.'));
	Address
	Corporate Author				Thesis
	Publisher	American Physical Society	Place of Publication	New York, N.Y	Editor
	Language		Wos	000418653500012	Publication Date	2017-12-26
	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	18	Open Access
	Notes	; This work was supported by the Research Foundation Flanders (FWO-Vlaanderen) and the Special Research Funds of the University of Antwerp. ;			Approved	Most recent IF: 3.836
	Call Number	UA @ lucian @ c:irua:148504			Serial	4901
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	Author	Stosic, D.; Ludermir, T.B.; Milošević, M.V.
	Title	Pinning of magnetic skyrmions in a monolayer Co film on Pt(111) : Theoretical characterization and exemplified utilization			Type	A1 Journal article
	Year	2017	Publication	Physical review B	Abbreviated Journal	Phys Rev B
	Volume	96	Issue	21	Pages	214403
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	<script type='text/javascript'>document.write(unpmarked('Magnetic skyrmions are nanoscale windings of the spin structure that can be observed in chiral magnets and hold promise for potential applications in storing or processing information. Pinning due to ever-present material imperfections crucially affects the mobility of skyrmions. Therefore, a proper understanding of how magnetic skyrmions pin to defects is necessary for the development and performance of spintronic devices. Here we present a fundamental analysis on the interactions of single skyrmions with atomic defects of distinctly different origins, in a Co monolayer on Pt, based on minimum-energy paths considerations and atomic-spin simulations. We first report the preferred pinning loci of the skyrmion as a function of its nominal size and the type of defect being considered, to further reveal the manipulation and \u0022breathing\u0022 of skyrmion core in the vicinity of a defect. We also show the behavior of skyrmions in the presence of an extended defect of particular geometry, that can lead to ratcheted skyrmion motion or a facilitated guidance on a defect \u0022trail.\u0022 We close the study with reflections on the expected thermal stability of the skyrmion against collapse on itself for a given nature of the defect, and discuss the applications where control of skyrmions by defects is of particular interest.'));
	Address
	Corporate Author				Thesis
	Publisher	American Physical Society	Place of Publication	New York, N.Y	Editor
	Language		Wos	000416846900002	Publication Date	2017-12-01
	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	52	Open Access
	Notes	; This work was supported by the Research Foundation, Flanders (FWO-Vlaanderen) and Brazilian agency CNPq (Grants No. 442668/2014-7 and No. 140840/2016-8). ;			Approved	Most recent IF: 3.836
	Call Number	UA @ lucian @ c:irua:147684			Serial	4890
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	Author	Augustyns, V.; van Stiphout, K.; Joly, V.; Lima, T.A.L.; Lippertz, G.; Trekels, M.; Menendez, E.; Kremer, F.; Wahl, U.; Costa, A.R.G.; Correia, J.G.; Banerjee, D.; Gunnlaugsson, H.P.; von Bardeleben, J.; Vickridge, I.; Van Bael, M.J.; Hadermann, J.; Araujo, J.P.; Temst, K.; Vantomme, A.; Pereira, L.M.C.
	Title	Evidence of tetragonal distortion as the origin of the ferromagnetic ground state in gamma-Fe nanoparticles			Type	A1 Journal article
	Year	2017	Publication	Physical review B	Abbreviated Journal	Phys Rev B
	Volume	96	Issue	17	Pages	174410
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	<script type='text/javascript'>document.write(unpmarked('gamma-Fe and related alloys are model systems of the coupling between structure and magnetism in solids. Since different electronic states (with different volumes and magnetic ordering states) are closely spaced in energy, small perturbations can alter which one is the actual ground state. Here, we demonstrate that the ferromagnetic state of gamma-Fe nanoparticles is associated with a tetragonal distortion of the fcc structure. Combining a wide range of complementary experimental techniques, including low-temperature Mossbauer spectroscopy, advanced transmission electron microscopy, and synchrotron radiation techniques, we unambiguously identify the tetragonally distorted ferromagnetic ground state, with lattice parameters a = 3.76(2) angstrom and c = 3.50(2) angstrom, and a magnetic moment of 2.45(5) mu(B) per Fe atom. Our findings indicate that the ferromagnetic order in nanostructured gamma-Fe is generally associated with a tetragonal distortion. This observation motivates a theoretical reassessment of the electronic structure of gamma-Fe taking tetragonal distortion into account.'));
	Address
	Corporate Author				Thesis
	Publisher	American Physical Society	Place of Publication	New York, N.Y	Editor
	Language		Wos	000414525200005	Publication Date	2017-11-07
	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	1	Open Access	OpenAccess
	Notes	; The authors thank the Fund for Scientific Research-Flanders, the Concerted Research Action of the KU Leuven (GOA/14/007), the KU Leuven BOF (STRT/14/002), the Hercules Foundation, the Portuguese Foundation for Science and Technology (CERN/FIS-NUC/0004/2015), and the European Union Seventh Framework through ENSAR2 (European Nuclear Science and Applications Research, Project No. 654002), and SPIRIT (Support of Public and Industrial Research Using Ion Beam Technology, Contract No. 227012). We acknowledge the European Synchrotron Radiation Facility (ESRF) for providing beam time (experiments 26-01-1018, 26-01-1057, 20-02-728, HC-1850, HC-2208), as well as C. Baehtz, N. Boudet, and N. Blancand for support during the experiments. We acknowledge the ISOLDE-CERN facility for providing beam time (experiment IS580) and technical assistance. The authors (L.M.C.P., F.K.) acknowledge the facilities and the scientific and technical assistance of the Australian Microscopy & Microanalysis Research Facility at the Centre for Advanced Microscopy, Australian National University. We also acknowledge the contribution of Prof. Mark Ridgway (Australian National University), who passed away before the work was completed. ;			Approved	Most recent IF: 3.836
	Call Number	UA @ lucian @ c:irua:147387			Serial	4873
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	Author	Li, L.L.; Moldovan, D.; Xu, W.; Peeters, F.M.
	Title	Electronic properties of bilayer phosphorene quantum dots in the presence of perpendicular electric and magnetic fields			Type	A1 Journal article
	Year	2017	Publication	Physical review B	Abbreviated Journal	Phys Rev B
	Volume	96	Issue	15	Pages	155425
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Using the tight-binding approach, we investigate the electronic properties of bilayer phosphorene (BLP) quantum dots (QDs) in the presence of perpendicular electric and magnetic fields. Since BLP consists of two coupled phosphorene layers, it is of interest to examine the layer-dependent electronic properties of BLP QDs, such as the electronic distributions over the two layers and the so-produced layer-polarization features, and to see how these properties are affected by the magnetic field and the bias potential. We find that in the absence of a bias potential only edge states are layer polarized while the bulk states are not, and the layer-polarization degree (LPD) of the unbiased edge states increases with increasing magnetic field. However, in the presence of a bias potential both the edge and bulk states are layer polarized, and the LPD of the bulk (edge) states depends strongly (weakly) on the interplay of the bias potential and the interlayer coupling. At high magnetic fields, applying a bias potential renders the bulk electrons in a BLP QD to be mainly distributed over the top or bottom layer, resulting in layer-polarized bulk Landau levels (LLs). In the presence of a large bias potential that can drive a semiconductor-to-semimetal transition in BLP, these bulk LLs exhibit different magnetic-field dependences, i.e., the zeroth LLs exhibit a linearlike dependence on the magnetic field while the other LLs exhibit a square-root-like dependence.
	Address
	Corporate Author				Thesis
	Publisher	American Physical Society	Place of Publication	New York, N.Y	Editor
	Language		Wos	000412699800005	Publication Date	2017-10-10
	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	28	Open Access
	Notes	; This work was financially supported by the Flemish Science Foundation (FWO-Vl), the National Natural Science Foundation of China (Grant No. 11574319), and the Chinese Academy of Sciences. ;			Approved	Most recent IF: 3.836
	Call Number	UA @ lucian @ c:irua:146686			Serial	4782
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	Author	Arsoski, V.V.; Grujić, M.M.; Čukarić, N.A.; Tadic, M.Z.; Peeters, F.M.
	Title	Normal and skewed phosphorene nanoribbons in combined magnetic and electric fields			Type	A1 Journal article
	Year	2017	Publication	Physical review B	Abbreviated Journal	Phys Rev B
	Volume	96	Issue	12	Pages	125434
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The energy spectrum and eigenstates of single-layer black phosphorus nanoribbons in the presence of a perpendicular magnetic field and an in-plane transverse electric field are investigated by means of a tight-binding method, and the effect of different types of edges is examined analytically. A description based on a continuum model is proposed using an expansion of the tight-binding model in the long-wavelength limit. Thewave functions corresponding to the flatband part of the spectrum are obtained analytically and are shown to agree well with the numerical results from the tight-binding method for both narrow (10 nm) and wide (100 nm) nanoribbons. Analytical expressions for the critical magnetic field at which Landau levels are formed and the ranges of wave numbers in the dispersionless flatband segments in the energy spectra are derived. We examine the evolution of the Landau levels when an in-plane lateral electric field is applied, and we determine analytically how the edge states shift withmagnetic field. For wider nanoribbons, the conductance is shown to have a characteristic staircase shape in combined magnetic and electric fields. Some of the stairs in zigzag and skewed armchair nanoribbons originate from edge states that are found in the band gap.
	Address
	Corporate Author				Thesis
	Publisher	American Physical Society	Place of Publication	New York, N.Y	Editor
	Language		Wos	000411572400008	Publication Date	2017-09-25
	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	8	Open Access
	Notes	; This work was supported by Erasmus+, the Serbian Ministry of Education, Science and Technological Development, and the Flemish Science Foundation (FWO-Vl). ;			Approved	Most recent IF: 3.836
	Call Number	UA @ lucian @ c:irua:146738			Serial	4791
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	Author	Mirzakhani, M.; Zarenia, M.; Vasilopoulos, P.; Ketabi, S.A.; Peeters, F.M.
	Title	Landau levels in biased graphene structures with monolayer-bilayer interfaces			Type	A1 Journal article
	Year	2017	Publication	Physical review B	Abbreviated Journal	Phys Rev B
	Volume	96	Issue	12	Pages	125430
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The electron energy spectrum in monolayer-bilayer-monolayer and in bilayer-monolayer-bilayer graphene structures is investigated and the effects of a perpendicular magnetic field and electric bias are studied. Different types of monolayer-bilayer interfaces are considered as zigzag (ZZ) or armchair (AC) junctions which modify considerably the bulk Landau levels (LLs) when the spectra are plotted as a function of the center coordinate of the cyclotron orbit. Far away from the two interfaces, one obtains the well-known LLs for extended monolayer or bilayer graphene. The LL structure changes significantly at the two interfaces or junctions where the valley degeneracy is lifted for both types of junctions, especially when the distance between them is approximately equal to the magnetic length. Varying the nonuniform bias and the width of this junction-to-junction region in either structure strongly influence the resulting spectra. Significant differences exist between ZZ and AC junctions in both structures. The densities of states (DOSs) for unbiased structures are symmetric in energy whereas those for biased structures are asymmetric. An external bias creates interface LLs in the gaps between the LLs of the unbiased system in which the DOS can be quite small. Such a pattern of LLs can be probed by scanning tunneling microscopy.
	Address
	Corporate Author				Thesis
	Publisher	American Physical Society	Place of Publication	New York, N.Y	Editor
	Language		Wos	000411321800003	Publication Date	2017-09-21
	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	6	Open Access
	Notes	; This work was supported by the BOF-UA (Bijzonder Onderzoeks Fonds), the Canadian NSERC through Grant No. OGP0121756 (P.V.), and the Methusalem Program of the Flemish Government. ;			Approved	Most recent IF: 3.836
	Call Number	UA @ lucian @ c:irua:146746			Serial	4787
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	Author	Nascimento, J.S.; da Costa, D.R.; Zarenia, M.; Chaves, A.; Pereira, J.M., Jr.
	Title	Magnetic properties of bilayer graphene quantum dots in the presence of uniaxial strain			Type	A1 Journal article
	Year	2017	Publication	Physical review B	Abbreviated Journal	Phys Rev B
	Volume	96	Issue	11	Pages	115428
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Using the tight-binding approach coupled with mean-field Hubbard model, we theoretically study the effect of mechanical deformations on the magnetic properties of bilayer graphene (BLG) quantum dots (QDs). Results are obtained for AA-and AB(Bernal)-stacked BLG QDs, considering different geometries (hexagonal, triangular and square shapes) and edge types (armchair and zigzag edges). In the absence of strain, our results show that (i) the magnetization is affected by taking different dot sizes only for hexagonal BLG QDs with zigzag edges, exhibiting different critical Hubbard interactions, and (ii) the magnetization does not depend on the interlayer hopping energies, except for the geometries with zigzag edges and AA stacking. In the presence of in-plane and uniaxial strain, for all geometries we obtain two different magnetization regimes depending on the applied strain amplitude. The appearance of such different regimes is due to the breaking of layer and sublattice symmetries in BLG QDs.
	Address
	Corporate Author				Thesis
	Publisher	American Physical Society	Place of Publication	New York, N.Y	Editor
	Language		Wos	000411077400008	Publication Date	2017-09-18
	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	4	Open Access
	Notes	; This work was financially supported by CNPq, FUNCAP, CAPES Foundation, the Flemish Science Foundation (FWO-Vl), and the Brazilian Program Science Without Borders (CsF). ;			Approved	Most recent IF: 3.836
	Call Number	UA @ lucian @ c:irua:146751			Serial	4788
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	Author	Saberi-Pouya, S.; Vazifehshenas, T.; Salavati-fard, T.; Farmanbar, M.
	Title	Anisotropic hybrid excitation modes in monolayer and double-layer phosphorene on polar substrates			Type	A1 Journal article
	Year	2017	Publication	Physical review B	Abbreviated Journal	Phys Rev B
	Volume	96	Issue	11	Pages	115402
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	We investigate the anisotropic hybrid surface optical (SO) phonon-plasmon dispersion relations in monolayer and double-layer phosphorene systems located on the polar substrates, such as SiO2, h-BN, and Al2O3. We calculate these hybrid modes by using the dynamical dielectric function in the random phase approximation in which the electron-electron interaction and long-range electric field generated by the substrate SO phonons via Frohlich interaction are taken into account. In the long-wavelength limit, we obtain some analytical expressions for the hybrid SO phonon-plasmon dispersion relations which agree with those obtained from the loss function. Our results indicate a strong anisotropy in SO phonon-plasmon modes, which are stronger along the light-mass direction in our heterostructures. Furthermore, we find that the type of substrate has a significant effect on the dispersion relations of the coupled modes. Importantly, the hybrid excitations are apparently sensitive to the misalignment and separation between layers in double-layer phosphorene.
	Address
	Corporate Author				Thesis
	Publisher	American Physical Society	Place of Publication	New York, N.Y	Editor
	Language		Wos	000408826200004	Publication Date	2017-09-01
	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	6	Open Access
	Notes	; ;			Approved	Most recent IF: 3.836
	Call Number	UA @ lucian @ c:irua:145665			Serial	4737
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	Author	Zhang, L.-F.; Flammia, L.; Covaci, L.; Perali, A.; Milošević, M.V.
	Title	Multifaceted impact of a surface step on superconductivity in atomically thin films			Type	A1 Journal article
	Year	2017	Publication	Physical review B	Abbreviated Journal	Phys Rev B
	Volume	96	Issue	10	Pages	104509
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Recent experiments show that an atomic step on the surface of atomically thin metallic films can strongly affect electronic transport. Here we reveal multiple and versatile effects that such a surface step can have on superconductivity in ultrathin films. By solving the Bogoliubov-de Gennes equations self-consistently in this regime, where quantum confinement dominates the emergent physics, we show that the electronic structure is profoundly modified on the two sides of the step, as is the spatial distribution of the superconducting order parameter and its dependence on temperature and electronic gating. Furthermore, the surface step changes nontrivially the transport properties both in the proximity-induced superconducting pair correlations and the Josephson effect, depending on the step height. These results offer a new route to tailor superconducting circuits and design atomically thin heterojunctions made of one same material.
	Address
	Corporate Author				Thesis
	Publisher	American Physical Society	Place of Publication	New York, N.Y	Editor
	Language		Wos	000411076000012	Publication Date	2017-09-18
	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	7	Open Access
	Notes	; This work was supported by the Research Foundation Flanders (FWO-Vlaanderen), the Special Research Funds of the University of Antwerp (TOPBOF project) and the Italian MIUR through the PRIN 2015 program (Contract No. 2015C5SEJJ001). ;			Approved	Most recent IF: 3.836
	Call Number	UA @ lucian @ c:irua:146750			Serial	4790
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	Author	Bekaert, J.; Aperis, A.; Partoens, B.; Oppeneer, P.M.; Milošević, M.V.
	Title	Evolution of multigap superconductivity in the atomically thin limit : strain-enhanced three-gap superconductivity in monolayer MgB₂			Type	A1 Journal article
	Year	2017	Publication	Physical review B	Abbreviated Journal	Phys Rev B
	Volume	96	Issue	9	Pages	094510
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Starting from first principles, we show the formation and evolution of superconducting gaps in MgB2 at its ultrathin limit. Atomically thin MgB2 is distinctly different from bulk MgB2 in that surface states become comparable in electronic density to the bulklike sigma and pi bands. Combining the ab initio electron-phonon coupling with the anisotropic Eliashberg equations, we showthat monolayer MgB2 develops three distinct superconducting gaps, on completely separate parts of the Fermi surface due to the emergent surface contribution. These gaps hybridize nontrivially with every extra monolayer added to the film owing to the opening of additional coupling channels. Furthermore, we reveal that the three-gap superconductivity in monolayer MgB2 is robust over the entire temperature range that stretches up to a considerably high critical temperature of 20 K. The latter can be boosted to >50K under biaxial tensile strain of similar to 4%, which is an enhancement that is stronger than in any other graphene-related superconductor known to date.
	Address
	Corporate Author				Thesis
	Publisher	American Physical Society	Place of Publication	New York, N.Y	Editor
	Language		Wos	000410166800008	Publication Date	2017-09-11
	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	56	Open Access
	Notes	; This work was supported by TOPBOF-UAntwerp, Research Foundation-Flanders (FWO), the Swedish Research Council (VR), and the Rontgen-Angstrom Cluster. The first-principles calculations have been carried out on the HPC infrastructure of the University of Antwerp (CalcUA), a division of the Flemish Supercomputer Centre (VSC), supported financially by the Hercules Foundation and the Flemish Government (EWI Department). Eliashberg theory calculations were supported through the Swedish National Infrastructure for Computing (SNIC). ;			Approved	Most recent IF: 3.836
	Call Number	UA @ lucian @ c:irua:145623			Serial	4741
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	Author	Tsirlin, A.A.; Rousochatzakis, I.; Filimonov, D.; Batuk, D.; Frontzek, M.; Abakumov, A.M.
	Title	Spin-reorientation transitions in the Cairo pentagonal magnet Bi4Fe5O13F			Type	A1 Journal article
	Year	2017	Publication	Physical review B	Abbreviated Journal	Phys Rev B
	Volume	96	Issue	9	Pages	094420
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	We show that interlayer spins play a dual role in the Cairo pentagonal magnet Bi4Fe5O13F, on one hand mediating the three-dimensional magnetic order, and on the other driving spin-reorientation transitions both within and between the planes. The corresponding sequence of magnetic orders unraveled by neutron diffraction and Mossbauer spectroscopy features two orthogonal magnetic structures described by opposite local vector chiralities, and an intermediate, partly disordered phase with nearly collinear spins. A similar collinear phase has been predicted theoretically to be stabilized by quantum fluctuations, but Bi4Fe5O13F is very far from the relevant parameter regime. While the observed in-plane reorientation cannot be explained by any standard frustration mechanism, our ab initio band-structure calculations reveal strong single-ion anisotropy of the interlayer Fe3+ spins that turns out to be instrumental in controlling the local vector chirality and the associated interlayer order.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000411161700002	Publication Date	2017-09-19
	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	7	Open Access	OpenAccess
	Notes	We are grateful to J.-M. Perez-Mato and Dmitry Khalyavin for valuable discussions on the magnetic structures and symmetries. D.F. and A.A. are grateful to the Russian Science Foundation (Grant No. 14-13-00680) for support. A.T. was supported by the Federal Ministry for Education and Research through the Sofja Kovalevskaya Award of the Alexander von Humboldt Foundation. This work is based on experiments performed at the Swiss spallation neutron source SINQ, Paul Scherrer Institut, Villigen, Switzerland.			Approved	Most recent IF: 3.836
	Call Number	EMAT @ emat @c:irua:146748			Serial	4774
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	Author	Michel, K.H.; Scuracchio, P.; Peeters, F.M.
	Title	Sound waves and flexural mode dynamics in two-dimensional crystals			Type	A1 Journal article
	Year	2017	Publication	Physical review B	Abbreviated Journal	Phys Rev B
	Volume	96	Issue	9	Pages	094302
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Starting from a Hamiltonian with anharmonic coupling between in-plane acoustic displacements and outof-plane (flexural) modes, we derived coupled equations of motion for in-plane displacements correlations and flexural mode density fluctuations. Linear response theory and time-dependent thermal Green's functions techniques are applied in order to obtain different response functions. As external perturbations we allow for stresses and thermal heat sources. The displacement correlations are described by a Dyson equation where the flexural density distribution enters as an additional perturbation. The flexural density distribution satisfies a kinetic equation where the in-plane lattice displacements act as a perturbation. In the hydrodynamic limit this system of coupled equations is at the basis of a unified description of elastic and thermal phenomena, such as isothermal versus adiabatic sound motion and thermal conductivity versus second sound. The general theory is formulated in view of application to graphene, two-dimensional h-BN, and 2H-transition metal dichalcogenides and oxides.
	Address
	Corporate Author				Thesis
	Publisher	American Physical Society	Place of Publication	New York, N.Y	Editor
	Language		Wos	000409246200003	Publication Date	2017-09-05
	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	6	Open Access
	Notes	; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem program. ;			Approved	Most recent IF: 3.836
	Call Number	UA @ lucian @ c:irua:145630			Serial	4751
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	Author	Rezaei, M.; Sisakht, E.T.; Fazileh, F.; Aslani, Z.; Peeters, F.M.
	Title	Tight-binding model investigation of the biaxial strain induced topological phase transition in GeCH3			Type	A1 Journal article
	Year	2017	Publication	Physical review B	Abbreviated Journal	Phys Rev B
	Volume	96	Issue	8	Pages	085441
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	We propose a tight-binding (TB) model, that includes spin-orbit coupling (SOC), to describe the electronic properties of methyl-substituted germanane (GeCH3). This model gives an electronic spectrum in agreement with first principle results close to the Fermi level. Using the Z(2) formalism, we show that a topological phase transition from a normal insulator (NI) to a quantum spin Hall (QSH) phase occurs at 11.6% biaxial tensile strain. The sensitivity of the electronic properties of this system on strain, in particular its transition to the topological insulating phase, makes it very attractive for applications in strain sensors and other microelectronic applications.
	Address
	Corporate Author				Thesis
	Publisher	American Physical Society	Place of Publication	New York, N.Y	Editor
	Language		Wos	000408570800004	Publication Date	2017-08-29
	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	10	Open Access
	Notes	; ;			Approved	Most recent IF: 3.836
	Call Number	UA @ lucian @ c:irua:145697			Serial	4755
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	Author	Xiao, Y.M.; Xu, W.; Peeters, F.M.; Van Duppen, B.
	Title	Multicomponent plasmons in monolayer MoS₂ with circularly polarized optical pumping			Type	A1 Journal article
	Year	2017	Publication	Physical review B	Abbreviated Journal	Phys Rev B
	Volume	96	Issue	8	Pages	085405
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	By making use of circularly polarized light and electrostatic gating, monolayer molybdenum disulfide (ML – MoS2) can form a platform supporting multiple types of charge carriers. They can be discriminated by their spin, valley index, or whether they are electrons or holes. We investigate the collective properties of those charge carriers and are able to identify distinct plasmon modes. We analyze the corresponding dispersion relation, lifetime, and oscillator strength, and calculate the phase relation between the oscillations in the different components of the plasmon modes. All platforms in ML-MoS2 support a long-wavelength root q plasmon branch at zero kelvins. In addition to this, for an n-component system, n-1 distinct plasmon modes appear as acoustic modes with linear dispersion in the long-wavelength limit. These modes correspond to out-of-phase oscillations in the different fermion liquids and have, although being damped, a relatively long lifetime. Additionally, we also find distinct modes at large wave vectors that are more strongly damped by intraband processes.
	Address
	Corporate Author				Thesis
	Publisher	American Physical Society	Place of Publication	New York, N.Y	Editor
	Language		Wos	000406861600001	Publication Date	2017-08-04
	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	2	Open Access
	Notes	; Y.M.X. acknowledges financial support from the China Scholarship Council (CSC). B.V.D. is supported by the Flemish Science Foundation (FWO-Vl) through a postdoctoral fellowship. This work was also supported by the National Natural Science Foundation of China (Grants No. 11574319 and No. 11304272), the Ministry of Science and Technology of China (Grant No. 2011YQ130018), the Department of Science and Technology of Yunnan Province, the Applied Basic Research Foundation of Yunnan Province (2013FD003), and the Chinese Academy of Sciences. ;			Approved	Most recent IF: 3.836
	Call Number	UA @ lucian @ c:irua:145729			Serial	4745
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	Author	Callewaert, V.; Saniz, R.; Barbiellini, B.; Bansil, A.; Partoens, B.
	Title	Application of the weighted-density approximation to the accurate description of electron-positron correlation effects in materials			Type	A1 Journal article
	Year	2017	Publication	Physical review B	Abbreviated Journal	Phys Rev B
	Volume	96	Issue	8	Pages	085135
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	We discuss positron-annihilation lifetimes for a set of illustrative bulk materials within the framework of the weighted-density approximation (WDA). The WDA can correctly describe electron-positron correlations in strongly inhomogeneous systems, such as surfaces, where the applicability of (semi-)local approximations is limited. We analyze the WDA in detail and show that the electrons which cannot screen external charges efficiently, such as the core electrons, cannot be treated accurately via the pair correlation of the homogeneous electron gas. We discuss how this problem can be addressed by reducing the screening in the homogeneous electron gas by adding terms depending on the gradient of the electron density. Further improvements are obtained when core electrons are treated within the LDA and the valence electron using the WDA. Finally, we discuss a semiempirical WDA-based approach in which a sum rule is imposed to reproduce the experimental lifetimes.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000408342600003	Publication Date	2017-08-24
	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	6	Open Access
	Notes	Fonds Wetenschappelijk Onderzoek, G. 0224.14N ; U.S. Department of Energy, DE-FG02-07ER46352 DE-AC02-05CH11231 DE-SC0012575 ;			Approved	Most recent IF: 3.836
	Call Number	CMT @ cmt @c:irua:145703			Serial	4703
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	Author	Saberi-Pouya, S.; Vazifehshenas, T.; Salavati-Fard, T.; Farmanbar, M.; Peeters, F.M.
	Title	Strong anisotropic optical conductivity in two-dimensional puckered structures : the role of the Rashba effect			Type	A1 Journal article
	Year	2017	Publication	Physical review B	Abbreviated Journal	Phys Rev B
	Volume	96	Issue	7	Pages	075411
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	within the Kubo formalism. We show that the anisotropic Rashba effect caused by an external field significantly changes the magnitude of the spin splitting. Furthermore, we obtain an analytical expression for the longitudinal optical conductivity associated with interband transitions as a function of the frequency for arbitrary polarization angle. We find that the diagonal components of the optical conductivity tensor are direction dependent and the optical absorption spectrum exhibits a strongly anisotropic absorption window. The height and width of this absorption window are very sensitive to the anisotropy of the system. While the height of absorption peak increases with increasing effective mass anisotropy ratio, the peak intensity is larger when the light polarization is along the armchair direction. Moreover, the absorption peak width becomes broader as the density-of-states mass or Rashba interaction is enhanced. These features in the optical absorption spectrum can be used to determine parameters relevant for spintronics.
	Address
	Corporate Author				Thesis
	Publisher	American Physical Society	Place of Publication	New York, N.Y	Editor
	Language		Wos	000407097100005	Publication Date	2017-08-09
	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	16	Open Access
	Notes	; ;			Approved	Most recent IF: 3.836
	Call Number	UA @ lucian @ c:irua:145725			Serial	4752
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	Author	Ghorbanfekr-Kalashami, H.; Peeters, F.M.; Novoselov, K.S.; Neek-Amal, M.
	Title	Spatial design and control of graphene flake motion			Type	A1 Journal article
	Year	2017	Publication	Physical review B	Abbreviated Journal	Phys Rev B
	Volume	96	Issue	6	Pages	060101
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher	American Physical Society	Place of Publication	New York, N.Y	Editor
	Language		Wos	000406860300001	Publication Date	2017-08-04
	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	3	Open Access
	Notes	; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem program. M.N.-A. was supported by Iran National Science Foundation (INSF). K.S.N. was supported by the EU Graphene Flagship Program, European Research Council Synergy Grant Hetero2D, the Royal Society, Engineering and Physical Research Council (UK), US Army Research Office. ;			Approved	Most recent IF: 3.836
	Call Number	UA @ lucian @ c:irua:145166			Serial	4724
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	Author	Zebrowski, D.P.; Peeters, F.M.; Szafran, B.
	Title	Double quantum dots defined in bilayer graphene			Type	A1 Journal article
	Year	2017	Publication	Physical review B	Abbreviated Journal	Phys Rev B
	Volume	96	Issue	3	Pages	035434
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Artificial molecular states of double quantum dots defined in bilayer graphene are studied with the atomistic tight-binding method and its low-energy continuum approximation. We indicate that the extended electron wave functions have opposite parities on sublattices of the layers and that the ground-state wave-function components change from bonding to antibonding with the interdot distance. In the weak-coupling limit, the one most relevant for quantum dots defined electrostatically, the signatures of the interdot coupling include, for the two-electron ground state, formation of states with symmetric or antisymmetric spatial wave functions split by the exchange energy. In the high-energy part of the spectrum the states with both electrons in the same dot are found with the splitting of energy levels corresponding to simultaneous tunneling of the electron pair from one dot to the other.
	Address
	Corporate Author				Thesis
	Publisher	American Physical Society	Place of Publication	New York, N.Y	Editor
	Language		Wos	000406284200005	Publication Date	2017-07-26
	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	6	Open Access
	Notes	; ;			Approved	Most recent IF: 3.836
	Call Number	UA @ lucian @ c:irua:145758			Serial	4739
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	Author	Van der Donck, M.; Zarenia, M.; Peeters, F.M.
	Title	Excitons and trions in monolayer transition metal dichalcogenides : a comparative study between the multiband model and the quadratic single-band model			Type	A1 Journal article
	Year	2017	Publication	Physical review B	Abbreviated Journal	Phys Rev B
	Volume	96	Issue	3	Pages	035131
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The electronic and structural properties of excitons and trions in monolayer transition metal dichalcogenides are investigated using both a multiband and a single- band model. In the multiband model we construct the excitonic Hamiltonian in the product base of the single-particle states at the conduction and valence band edges. We decouple the corresponding energy eigenvalue equation and solve the resulting differential equation self-consistently, using the finite element method (FEM), to determine the energy eigenvalues and the wave functions. As a comparison, we also consider the simple single-band model which is often used in numerical studies. We solve the energy eigenvalue equation using the FEM as well as with the stochastic variational method (SVM) in which a variational wave function is expanded in a basis of a large number of correlated Gaussians. We find good agreement between the results of both methods, as well as with other theoretical works for excitons, and we also compare with available experimental data. For trions the agreement between both methods is not as good due to our neglect of angular correlations when using the FEM. Finally, when comparing the two models, we see that the presence of the valence bands in the mutiband model leads to differences with the single- band model when (interband) interactions are strong.
	Address
	Corporate Author				Thesis
	Publisher	American Physical Society	Place of Publication	New York, N.Y	Editor
	Language		Wos	000405706600005	Publication Date	2017-07-18
	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	50	Open Access
	Notes	; This work was supported by the Research Foundation of Flanders (FWO-Vl) through an aspirant research grant for MVDD. ;			Approved	Most recent IF: 3.836
	Call Number	UA @ lucian @ c:irua:145209			Serial	4716
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