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	Author	Dharanipragada, N.V.R.A.; Meledina, M.; Galvita, V.V.; Poelman, H.; Turner, S.; Van Tendeloo, G.; Detavernier, C.; Marin, G.B.
	Title	Deactivation study of Fe₂O₃-CeO₂ during redox cycles for CO production from CO₂			Type	A1 Journal article
	Year	2016	Publication	Industrial and engineering chemistry research	Abbreviated Journal	Ind Eng Chem Res
	Volume	55	Issue	55	Pages	5911-5922
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	Deactivation was investigated in Fe2O3-CeO2 oxygen storage materials during repeated H-2-reduction and CO2-reoxidation. In situ XRD, XAS, and TEM were used to identify phases, crystallite sizes, and morphological changes upon cycling operation. The effect of redox cycling was investigated both in Fe-rich (80 wt % Fe2O3-CeO2) and Ce-rich (10 wt %Fe2O3-CeO2) materials. The former consisted of 100 nm Fe2O3 particles decorated with 5-10 nm Ce1-xFexO2-x. The latter presented CeO2 with incorporated Fe, i.e. a solid solution of Ce1-xFexO2-x, as the main oxygen carrier. By modeling the EXAFS Ce-K signal for as-prepared 10 wt %Fe2O3-CeO2, the amount of Fe in CeO2 was determined as 21 mol %, corresponding to 86% of the total iron content. Sintering and solid solid transformations, the latter including both new phase formation and element segregation, were identified as deactivation pathways upon redox cycling. In Ce-rich material, perovskite (CeFeO3) was identified by XRD. This phase remained inert during reduction and reoxidation, resulting in an overall lower oxygen storage capacity. Further, Fe segregated from the solid solution, thereby decreasing its reducibility. In addition, an increase in crystallite size occurred for all phases. In Fe-rich material, sintering is the main deactivation pathway, although Fe segregation from the solid solution and perovskite formation cannot be excluded.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Washington, D.C.	Editor
	Language		Wos	000376825300013	Publication Date	2016-04-22
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0888-5885; 1520-5045	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.843	Times cited	26	Open Access
	Notes				Approved	Most recent IF: 2.843
	Call Number	UA @ lucian @ c:irua:134214			Serial	4158
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	Author	Yang, S.; Kang, J.; Yue, Q.; Coey, J.M.D.; Jiang, C.
	Title	Defect-modulated transistors and gas-enhanced photodetectors on ReS₂ nanosheets			Type	A1 Journal article
	Year	2016	Publication	Advanced Materials Interfaces	Abbreviated Journal	Adv Mater Interfaces
	Volume	3	Issue	3	Pages	1500707
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000373149400011	Publication Date	2016-01-18
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2196-7350;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.279	Times cited	22	Open Access
	Notes	; This work was supported by the National Natural Science Foundations of China (NSFC) under Grant No.51331001. The authors thank S. Tongay for giving them the ReS<INF>2</INF> crystals. ;			Approved	Most recent IF: 4.279
	Call Number	UA @ lucian @ c:irua:133232			Serial	4159
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	Author	Lemoine, G.; Delannay, L.; Idrissi, H.; Colla, M.-S.; Pardoen, T.
	Title	Dislocation and back stress dominated viscoplasticity in freestanding sub-micron Pd films			Type	A1 Journal article
	Year	2016	Publication	Acta materialia	Abbreviated Journal	Acta Mater
	Volume	111	Issue	111	Pages	10-21
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
	Abstract	A dislocation-based crystal plasticity model is developed in order to study the mechanical and creep/ relaxation behaviour of polycrystalline metallic thin films. The model accounts for the confinement of plasticity due to grain boundaries and for the anisotropy of individual grains, as well as for the significant viscoplastic effects associated to dislocation dominated thermally activated mechanisms. Numerical predictions are assessed based on experimental tensile test followed by relaxation on freestanding Pd films, based on an on-chip test technique. The dislocation-based mechanism assumption captures all the experimental trends, including the stress strain response, the relaxation behaviour and the dislocation density evolution, confirming the dominance of a dislocation driven deformation mechanism for the present Pd films with high defects density. The model has also been used to address some original experimental evidences involving back stresses, Bauschinger effect, backward creep and strain recovery. (C) 2016 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Oxford	Editor
	Language		Wos	000375812100002	Publication Date	2016-03-26
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1359-6454	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	5.301	Times cited	6	Open Access
	Notes				Approved	Most recent IF: 5.301
	Call Number	UA @ lucian @ c:irua:133636			Serial	4162
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	Author	Berdiyorov, G.R.; Madjet, M.E.; El-Mellouhi, F.; Peeters, F.M.
	Title	Effect of crystal structure on the electronic transport properties of the organometallic perovskite CH₃NH₃PbI₃			Type	A1 Journal article
	Year	2016	Publication	Solar energy materials and solar cells T2 – 2nd International Renewable and Sustainable Energy Conference (IRSEC), OCT 17-19, 2014, Ouarzazate, MOROCCO	Abbreviated Journal	Sol Energ Mat Sol C
	Volume	148	Issue	148	Pages	60-66
	Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
	Abstract	Using density-functional theory in combination with the nonequilibrium Green's function formalism, we study the effect of the crystal lattice structure of organometallic perovskite CH3NH3PbI3 on its electronic transport properties. Both dispersive interactions and spin-orbit coupling are taken into account in describing structural and electronic properties of the system. We consider two different phases of the material, namely the orthorhombic and cubic lattice structures, which are energetically stable at low (< 160 K) and high (> 330 K) temperatures, respectively. The sizable geometrical differences between the two structures in term of lattice parameters, PbI6 octahedral tilts, rotation and deformations, have considerable impact on the transport properties of the material. For example, at zero bias and for all considered electron energies, the cubic phase has a larger transmission than the orthorhombic one, although both show similar electronic densities of states. Depending on the applied voltage, the current in the cubic system can be several orders of magnitude larger as compared to the one obtained for the orthorhombic sample. We attribute this enhancement in the transmission to the presence of extended states in the cubic phase due to the symmetrically shaped and ordered PbI6 octaherdra. (C) 2015 Elsevier B.V. All rights reserved.
	Address
	Corporate Author				Thesis
	Publisher	Elsevier science bv	Place of Publication	Amsterdam	Editor
	Language		Wos	000371944500011	Publication Date	2015-11-06
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0927-0248	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.784	Times cited	16	Open Access
	Notes	; ;			Approved	Most recent IF: 4.784
	Call Number	UA @ lucian @ c:irua:133151			Serial	4163
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	Author	Roy, P.; Torun, E.; de Groot, R.A.
	Title	Effect of doping and elastic properties in (Mn,Fe)₂(Si,P)			Type	A1 Journal article
	Year	2016	Publication	Physical review B	Abbreviated Journal	Phys Rev B
	Volume	93	Issue	93	Pages	094110
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Mixed magnetism (the coexistence of strong and weak magnetism in one material) is regarded as the origin of the giant magnetocaloric effect (GMCE). A good example is (Mn,Fe)(2)(Si,P), which is established as one of the best magnetocaloric materials available. Tuning the material properties are essential for optimizing its performance, and a straightforward way to do that is by doping. In this article, an ab initio electronic structure method was used to calculate the structure and magnetic properties of 3d-transition-metal-doped (Mn,Fe)(2)(Si,P) materials for magnetocaloric applications (transition metals are Cr, Co, Mn, Ni, Cu). For a steady performance, the material should be mechanically stable. A detailed analysis of the elastic constants shows that the mechanical stability of the (Mn,Fe)(2)(Si,P) system increases significantly by doping with boron without affecting the magnetic properties. Insights of the influence of doping enable future studies to understand and predict bettermagnetocaloric materials.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000372712100001	Publication Date	2016-03-25
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2469-9950;2469-9969;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.836	Times cited	9	Open Access
	Notes	; This work is part of an Industrial Partnership Programme (IPP I28) of Fundamenteel Onderzoek der Materie (FOM) (The Netherlands) and co-financed by BASF New Business. The authors would like to thank Phuong Thao Nguyen and Dr. Gilles A. de Wijs for very useful discussions. ;			Approved	Most recent IF: 3.836
	Call Number	UA @ lucian @ c:irua:133192			Serial	4164
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	Author	Berdiyorov, G.R.; El-Mellouhi, F.; Madjet, M.E.; Alharbi, F.H.; Peeters, F.M.; Kais, S.
	Title	Effect of halide-mixing on the electronic transport properties of organometallic perovskites			Type	A1 Journal article
	Year	2016	Publication	Solar energy materials and solar cells T2 – 2nd International Renewable and Sustainable Energy Conference (IRSEC), OCT 17-19, 2014, Ouarzazate, MOROCCO	Abbreviated Journal	Sol Energ Mat Sol C
	Volume	148	Issue	148	Pages	2-10
	Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
	Abstract	Using density-functional theory in combination with the nonequilibrium Green's function formalism, we study the effect of iodide/chloride and iodide/bromide mixing on the electronic transport in lead based organometallic perovskite CH3NH3PbI3, which is known to be an effective tool to tune the electronic and optical properties of such materials. We found that depending on the level and position of the halide mixing, the electronic transport can be increased by more than a factor of 4 for a given voltage biasing. The largest current is observed for small concentration of bromide substitutions located at the equatorial sites. However, full halide substitution has a negative effect on the transport properties of this material: the current drops by an order of magnitude for both CH3NH3PbCl3 and CH3NH3PbBr3 samples. (C) 2015 Elsevier B.V. All rights reserved.
	Address
	Corporate Author				Thesis
	Publisher	Elsevier science bv	Place of Publication	Amsterdam	Editor
	Language		Wos	000371944500002	Publication Date	2015-12-18
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0927-0248	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.784	Times cited	23	Open Access
	Notes	; ;			Approved	Most recent IF: 4.784
	Call Number	UA @ lucian @ c:irua:133150			Serial	4165
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	Author	Bakalov, P.; Esfahani, D.N.; Covaci, L.; Peeters, F.M.; Tempere, J.; Locquet, J.-P.
	Title	Electric-field-driven Mott metal-insulator transition in correlated thin films : an inhomogeneous dynamical mean-field theory approach			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	165112
	Keywords	A1 Journal article; Theory of quantum systems and complex systems; Condensed Matter Theory (CMT)
	Abstract	Simulations are carried out based on the dynamical mean-field theory (DMFT) in order to investigate the properties of correlated thin films for various values of the chemical potential, temperature, interaction strength, and applied transverse electric field. Application of a sufficiently strong field to a thin film at half filling leads to the appearance of conducting regions near the surfaces of the film, whereas in doped slabs the application of a field leads to a conductivity enhancement on one side of the film and a gradual transition to the insulating state on the opposite side. In addition to the inhomogeneous DMFT, a local density approximation (LDA) is considered in which the particle density n, quasiparticle residue Z, and spectral weight at the Fermi level A(ω=0) of each layer are approximated by a homogeneous bulk environment. A systematic comparison between the two approaches reveals that the less expensive LDA results are in good agreement with the DMFT approach, except close to the metal-to-insulator transition points and in the layers immediately at the film surfaces. LDA values for n are overall more reliable than those for Z and A(ω=0). The hysteretic behavior (memory effect) characteristic of the bulk doping driven Mott transition persists in the slab.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Lancaster, Pa	Editor
	Language		Wos	000373572700002	Publication Date	2016-04-09
	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	5	Open Access
	Notes	; This work was partially funded by the Flemish Fund for Scientific Research (FWO Belgium) under FWO Grant No. G.0520.10 and the joint FWF (Austria)-FWO Grant No. GOG6616N, and by the SITOGA FP7 project. Most of the calculations were performed on KU Leuven's ThinKing HPC cluster provided by the VSC (Flemish Supercomputer Center), funded by the FWO and the Flemish Government-department EWI. ;			Approved	Most recent IF: 3.836
	Call Number	UA @ lucian @ c:irua:132872			Serial	4167
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	Author	Craco, L.; Carara, S.S.; da Silva Pereira, T.A.; Milošević, M.V.
	Title	Electronic states in an atomistic carbon quantum dot patterned in graphene			Type	A1 Journal article
	Year	2016	Publication	Physical review B	Abbreviated Journal	Phys Rev B
	Volume	93	Issue	93	Pages	155417
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	We reveal the emergence of metallicKondo clouds in an atomistic carbon quantum dot, realized as a single-atom junction in a suitably patterned graphene nanoflake. Using density functional dynamical mean-field theory (DFDMFT) we show how correlation effects lead to striking features in the electronic structure of our device, and how those are enhanced by the electron-electron interactions when graphene is patterned at the atomistic scale. Our setup provides a well-controlled environment to understand the principles behind the orbital-selective Kondo physics and the interplay between orbital and spin degrees of freedom in carbon-based nanomaterials, which indicate new pathways for spintronics in atomically patterned graphene.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000373760900004	Publication Date	2016-04-12
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2469-9950;2469-9969;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.836	Times cited	6	Open Access
	Notes	; L.C.'s work is supported by CNPq (Proc. No. 307487/2014-8). Acknowledgment (L.C.) is also made to G. Seifert for discussions and the Department of Theoretical Chemistry at Technical University Dresden for hospitality. T.A.S.P. thanks PRONEX/CNPq/FAPEMAT 850109/2009 for financial support. M.V.M. acknowledges support from Research Foundation-Flanders (FWO), TOPBOF, and the CAPES-PVE program. ;			Approved	Most recent IF: 3.836
	Call Number	UA @ lucian @ c:irua:133260			Serial	4171
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	Author	Mirzakhani, M.; Zarenia, M.; Ketabi, S.A.; da Costa, D.R.; Peeters, F.M.
	Title	Energy levels of hybrid monolayer-bilayer graphene quantum dots			Type	A1 Journal article
	Year	2016	Publication	Physical review B	Abbreviated Journal	Phys Rev B
	Volume	93	Issue	93	Pages	165410
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Often real samples of graphene consist of islands of both monolayer and bilayer graphene. Bound states in such hybrid quantum dots are investigated for (i) a circular single-layer graphene quantum dot surrounded by an infinite bilayer graphene sheet and (ii) a circular bilayer graphene quantum dot surrounded by an infinite single-layer graphene. Using the continuum model and applying zigzag boundary conditions at the single-layer-bilayer graphene interface, we obtain analytical results for the energy levels and the corresponding wave spinors. Their dependence on perpendicular magnetic and electric fields are studied for both types of quantum dots. The energy levels exhibit characteristics of interface states, and we find anticrossings and closing of the energy gap in the presence of a bias potential.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000373572700004	Publication Date	2016-04-09
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2469-9950;2469-9969;	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 Fonds Wetenschappelijk Onderzoek (FWO)-CNPq project between Flanders and Brazil and the Brazilian Science Without Borders program. ;			Approved	Most recent IF: 3.836
	Call Number	UA @ lucian @ c:irua:133261			Serial	4174
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	Author	Liao, Z.L.; Green, R.J.; Gauquelin, N.; Gonnissen, J.; Van Aert, S.; Verbeeck, J.; et al.
	Title	Engineering properties by long range symmetry propagation initiated at perovskite heterostructure interface			Type	A1 Journal article
	Year	2016	Publication	Advanced functional materials	Abbreviated Journal	Adv Funct Mater
	Volume		Issue		Pages	1-25
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	In epitaxial thin film systems, the crystal structure and its symmetry deviate from the bulk counterpart due to various mechanisms such as epitaxial strain and interfacial structural coupling, which induce an accompanying change in their properties. In perovskite materials, the crystal symmetry can be described by rotations of 6-fold coordinated transition metal oxygen octahedra, which are found to be altered at interfaces. Here, we unravel how the local oxygen octahedral coupling (OOC) at perovskite heterostructural interfaces initiates a different symmetry in epitaxial films and provide design rules to induce various symmetries in thin films by careful selecting appropriate combinations of substrate/buffer/film. Very interestingly we discovered that these combinations lead to symmetry changes throughout the full thickness of the film. Our results provide a deep insight into understanding the origin of induced crystal symmetry in a perovskite heterostructure and an intelligent route to achieve unique functional properties.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Weinheim	Editor
	Language		Wos		Publication Date
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1616-301x	ISBN		Additional Links	UA library record
	Impact Factor	12.124	Times cited		Open Access
	Notes				Approved	Most recent IF: 12.124
	Call Number	UA @ lucian @ c:irua:134842			Serial	4176
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	Author	Lebedev, O.I.; Turner, S.; Caignaert, V.; Cherepanov, V.A.; Raveau, B.
	Title	Exceptional layered ordering of cobalt and iron in perovskites			Type	A1 Journal article
	Year	2016	Publication	Chemistry of materials	Abbreviated Journal	Chem Mater
	Volume	28	Issue	28	Pages	2907-2911
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000375810400005	Publication Date	2016-04-20
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0897-4756;1520-5002;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	9.466	Times cited	4	Open Access
	Notes				Approved	Most recent IF: 9.466
	Call Number	UA @ lucian @ c:irua:133640			Serial	4178
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	Author	Cai, H.; Kang, J.; Sahin, H.; Chen, B.; Suslu, A.; Wu, K.; Peeters, F.; Meng, X.; Tongay, S.
	Title	Exciton pumping across type-I gallium chalcogenide heterojunctions			Type	A1 Journal article
	Year	2016	Publication	Nanotechnology	Abbreviated Journal	Nanotechnology
	Volume	27	Issue	27	Pages	065203
	Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
	Abstract	Quasi-two-dimensional gallium chalcogenide heterostructures are created by transferring exfoliated few-layer GaSe onto bulk GaTe sheets. Luminescence spectroscopy measurements reveal that the light emission from underlying GaTe layers drastically increases on heterojunction regions where GaSe layers make contact with the GaTe. Density functional theory (DFT) and band offset calculations show that conduction band minimum (CBM) (valance band maximum (VBM)) values of GaSe are higher (lower) in energy compared to GaTe, forming type-I band alignment at the interface. Consequently, GaSe layers provide photo-excited electrons and holes to GaTe sheets through relatively large built-in potential at the interface, increasing overall exciton population and light emission from GaTe. Observed results are not specific to the GaSe/GaTe system but observed on GaS/GaSe heterolayers with type-I band alignment. Observed experimental findings and theoretical studies provide unique insights into interface effects across dissimilar gallium chalcogenides and offer new ways to boost optical performance by simple epitaxial coating.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Bristol	Editor
	Language		Wos	000368897100008	Publication Date	2016-01-13
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0957-4484	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.44	Times cited	15	Open Access
	Notes	; This work was supported by the Arizona State University seeding program, the Flemish Science Foundation (FWO-Vl) and the Methusalem foundation of the Flemish government. HS is supported by a FWO Pegasus Long Marie Curie Fellowship. JK is supported by a FWO Pegasus-short Marie Curie Fellowship. We acknowledge the use of the John M Cowley Center for High Resolution Electron Microscopy at Arizona State University. The authors thank Anupum Pant for useful discussions. We gratefully acknowledge the use of the facilities at the LeRoy Eyring Center for Solid State Science at Arizona State University. S Tongay acknowledges support from DMR-1552220. ;			Approved	Most recent IF: 3.44
	Call Number	UA @ lucian @ c:irua:131570			Serial	4179
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	Author	Clima, S.; Chen, Y.Y.; Chen, C.Y.; Goux, L.; Govoreanu, B.; Degraeve, R.; Fantini, A.; Jurczak, M.; Pourtois, G.
	Title	First-principles thermodynamics and defect kinetics guidelines for engineering a tailored RRAM device			Type	A1 Journal article
	Year	2016	Publication	Journal of applied physics	Abbreviated Journal	J Appl Phys
	Volume	119	Issue	119	Pages	225107
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Resistive Random Access Memories are among the most promising candidates for the next generation of non-volatile memory. Transition metal oxides such as HfOx and TaOx attracted a lot of attention due to their CMOS compatibility. Furthermore, these materials do not require the inclusion of extrinsic conducting defects since their operation is based on intrinsic ones (oxygen vacancies). Using Density Functional Theory, we evaluated the thermodynamics of the defects formation and the kinetics of diffusion of the conducting species active in transition metal oxide RRAM materials. The gained insights based on the thermodynamics in the Top Electrode, Insulating Matrix and Bottom Electrode and at the interfaces are used to design a proper defect reservoir, which is needed for a low-energy reliable switching device. The defect reservoir has also a direct impact on the retention of the Low Resistance State due to the resulting thermodynamic driving forces. The kinetics of the diffusing conducting defects in the Insulating Matrix determine the switching dynamics and resistance retention. The interface at the Bottom Electrode has a significant impact on the low-current operation and long endurance of the memory cell. Our first-principles findings are confirmed by experimental measurements on fabricated RRAM devices. Published by AIP Publishing.
	Address
	Corporate Author				Thesis
	Publisher	American Institute of Physics	Place of Publication	New York, N.Y.	Editor
	Language		Wos	000378925400035	Publication Date	2016-06-10
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0021-8979; 1089-7550	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.068	Times cited	17	Open Access
	Notes				Approved	Most recent IF: 2.068
	Call Number	UA @ lucian @ c:irua:134651			Serial	4181
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	Author	Calizzi, M.; Venturi, F.; Ponthieu, M.; Cuevas, F.; Morandi, V.; Perkisas, T.; Bals, S.; Pasquini, L.
	Title	Gas-phase synthesis of Mg-Ti nanoparticles for solid-state hydrogen storage			Type	A1 Journal article
	Year	2016	Publication	Physical chemistry, chemical physics	Abbreviated Journal	Phys Chem Chem Phys
	Volume	18	Issue	18	Pages	141-148
	Keywords	A1 Journal article; Engineering Management (ENM); Electron microscopy for materials research (EMAT)
	Abstract	Mg-Ti nanostructured samples with different Ti contents were prepared via compaction of nanoparticles grown by inert gas condensation with independent Mg and Ti vapour sources. The growth set-up offered the option to perform in situ hydrogen absorption before compaction. Structural and morphological characterisation was carried out by X-ray diffraction, energy dispersive spectroscopy and electron microscopy. The formation of an extended metastable solid solution of Ti in hcp Mg was detected up to 15 at% Ti in the as-grown nanoparticles, while after in situ hydrogen absorption, phase separation between MgH2 and TiH2 was observed. At a Ti content of 22 at%, a metastable Mg-Ti-H fcc phase was observed after in situ hydrogen absorption. The co-evaporation of Mg and Ti inhibited nanoparticle coalescence and crystallite growth in comparison with the evaporation of Mg only. In situ hydrogen absorption was beneficial to subsequent hydrogen behaviour, studied by high pressure differential scanning calorimetry and isothermal kinetics. A transformed fraction of 90% was reached within 100 s at 300 degrees C during both hydrogen absorption and desorption. The enthalpy of hydride formation was not observed to differ from bulk MgH2.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Cambridge	Editor
	Language		Wos	000368755500014	Publication Date	2015-11-05
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1463-9076	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.123	Times cited	31	Open Access	Not_Open_Access
	Notes	; Part of this work was supported by the COST Action MP1103 “Nanostructured materials for solid-state hydrogen storage”. ;			Approved	Most recent IF: 4.123
	Call Number	UA @ lucian @ c:irua:131589			Serial	4184
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	Author	Sivek, J.; Sahin, H.; Partoens, B.; Peeters, F.M.
	Title	Giant magnetic anisotropy in doped single layer molybdenum disulfide and fluorographene			Type	A1 Journal article
	Year	2016	Publication	Journal of physics : condensed matter	Abbreviated Journal	J Phys-Condens Mat
	Volume	28	Issue	28	Pages	195301
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Stable monolayer materials based on existing, well known and stable two-dimensional crystal fluorographene and molybdenum disulfide are predicted to exhibit a huge magnetocrystalline anisotropy when functionalized with adsorbed transition metal atoms at vacant sides. Ab initio calculations within the density-functional theory formalism were performed to investigate the adsorption of the transitional metals in a single S (or F) vacancy of monolayer molybdenum disulfide (or fluorographene). We found strong bonding of the transitional metal atoms to the vacant sites with binding energies ranging from 2.5 to 5.2 eV. Our calculations revealed that these systems with adsorbed metal atoms exhibit a magnetic anisotropy, specifically the structures including Os and Ir show a giant magnetocrystalline anisotropy energy of 31-101 meV. Our results demonstrate the possibility of obtaining stable monolayer materials with huge magnetocrystalline anisotropy based on preexisting, well known and stable two-dimensional crystals: fluorographene and molybdenum disulfide. We believe that the results obtained here are useful not only for deeper understanding of the origin of magnetocrystalline anisotropy but also for the design of monolayer optoelectronic devices with novel functionalities.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	London	Editor
	Language		Wos	000374394700007	Publication Date	2016-04-13
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0953-8984	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.649	Times cited	7	Open Access
	Notes				Approved	Most recent IF: 2.649
	Call Number	UA @ lucian @ c:irua:133611			Serial	4185
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	Author	da Costa; Zarenia, M.; Chaves, A.; Pereira, J.M., Jr.; Farias, G.A.; Peeters, F.M.
	Title	Hexagonal-shaped monolayer-bilayer quantum disks in graphene : a tight-binding approach			Type	A1 Journal article
	Year	2016	Publication	Physical review B	Abbreviated Journal	Phys Rev B
	Volume	94	Issue	94	Pages	035415
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Using the tight-binding approach, we investigate confined states in two different hybrid monolayer-bilayer systems: (i) a hexagonal monolayer area surrounded by bilayer graphene in the presence of a perpendicularly applied electric field and (ii) a hexagonal bilayer graphene dot surrounded by monolayer graphene. The dependence of the energy levels on dot size and external magnetic field is calculated. We find that the energy spectrum for quantum dots with zigzag edges consists of states inside the gap which range from dot-localized states, edge states, to mixed states coexisting together, whereas for dots with armchair edges, only dot-localized states are observed.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000379502200008	Publication Date	2016-07-11
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2469-9950;2469-9969;	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 financially supported by CNPq, under contract NanoBioEstruturas No. 555183/2005-0, PRONEX/FUNCAP, CAPES Foundation, under the process No. BEX 7178/13-1, the Flemish Science Foundation (FWO-Vl), the Bilateral programme between CNPq and FWO-Vl, the Brazilian Program Science Without Borders (CsF), and the Lemann Foundation. ;			Approved	Most recent IF: 3.836
	Call Number	UA @ lucian @ c:irua:134947			Serial	4190
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	Author	Neubert, S.; Mitoraj, D.; Shevlin, S.A.; Pulisova, P.; Heimann, M.; Du, Y.; Goh, G.K.L.; Pacia, M.; Kruczała, K.; Turner, S.; Macyk, W.; Guo, Z.X.; Hocking, R.K.; Beranek, R.;
	Title	Highly efficient rutile TiO₂ photocatalysts with single Cu(II) and Fe(III) surface catalytic sites			Type	A1 Journal article
	Year	2016	Publication	Journal of materials chemistry A : materials for energy and sustainability	Abbreviated Journal	J Mater Chem A
	Volume	4	Issue	4	Pages	3127-3138
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
	Abstract	Highly active photocatalysts were obtained by impregnation of nanocrystalline rutile TiO2 powders with small amounts of Cu(II) and Fe(III) ions, resulting in the enhancement of initial rates of photocatalytic degradation of 4-chlorophenol in water by factors of 7 and 4, compared to pristine rutile, respectively. Detailed structural analysis by EPR and X-ray absorption spectroscopy (EXAFS) revealed that Cu(II) and Fe(III) are present as single species on the rutile surface. The mechanism of the photoactivity enhancement was elucidated by a combination of DFT calculations and detailed experimental mechanistic studies including photoluminescence measurements, photocatalytic experiments using scavengers, OH radical detection, and photopotential transient measurements. The results demonstrate that the single Cu(II) and Fe(III) ions act as effective cocatalytic sites, enhancing the charge separation, catalyzing “dark” redox reactions at the interface, thus improving the normally very low quantum yields of UV light-activated TiO2 photocatalysts. The exact mechanism of the photoactivity enhancement differs depending on the nature of the cocatalyst. Cu(II)-decorated samples exhibit fast transfer of photogenerated electrons to Cu(II/I) sites, followed by enhanced catalysis of dioxygen reduction, resulting in improved charge separation and higher photocatalytic degradation rates. At Fe(III)-modified rutile the rate of dioxygen reduction is not improved and the photocatalytic enhancement is attributed to higher production of highly oxidizing hydroxyl radicals produced by alternative oxygen reduction pathways opened by the presence of catalytic Fe(III/II) sites. Importantly, it was demonstrated that excessive heat treatment (at 450 degrees C) of photocatalysts leads to loss of activity due to migration of Cu(II) and Fe(III) ions from TiO2 surface to the bulk, accompanied by formation of oxygen vacancies. The demonstrated variety of mechanisms of photoactivity enhancement at single site catalyst-modified photocatalysts holds promise for developing further tailored photocatalysts for various applications.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Cambridge	Editor
	Language		Wos	000371077300040	Publication Date	2015-12-30
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2050-7488; 2050-7496	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	8.867	Times cited	44	Open Access
	Notes				Approved	Most recent IF: 8.867
	Call Number	UA @ lucian @ c:irua:132322			Serial	4191
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	Author	Roesler, C.; Aijaz, A.; Turner, S.; Filippousi, M.; Shahabi, A.; Xia, W.; Van Tendeloo, G.; Muhler, M.; Fischer, R.A.
	Title	Hollow Zn/Co Zeolitic Imidazolate Framework (ZIF) and Yolk-Shell Metal@Zn/Co ZIF nanostructures			Type	A1 Journal article
	Year	2016	Publication	Chemistry: a European journal	Abbreviated Journal	Chem-Eur J
	Volume	22	Issue	22	Pages	3304-3311
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	Metal-organic frameworks (MOFs) feature a great possibility for a broad spectrum of applications. Hollow MOF structures with tunable porosity and multifunctionality at the nanoscale with beneficial properties are desired as hosts for catalytically active species. Herein, we demonstrate the formation of well-defined hollow Zn/Co-based zeolitic imidazolate frameworks (ZIFs) by use of epitaxial growth of Zn-MOF (ZIF-8) on preformed Co-MOF (ZIF-67) nanocrystals that involve in situ self-sacrifice/excavation of the Co-MOF. Moreover, any type of metal nanoparticles can be accommodated in Zn/Co-ZIF shells to generate yolk-shell metal@ZIF structures. Transmission electron microscopy and tomography studies revealed the inclusion of these nanoparticles within hollow Zn/Co-ZIF with dominance of the Zn-MOF as shell. Our findings lead to a generalization of such hollow systems that are working effectively to other types of ZIFs.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Weinheim	Editor
	Language		Wos	000371419200001	Publication Date	2016-01-29
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0947-6539	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	5.317	Times cited	43	Open Access
	Notes				Approved	Most recent IF: 5.317
	Call Number	UA @ lucian @ c:irua:132347			Serial	4192
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	Author	Felgen, N.; Naydenov, B.; Turner, S.; Jelezko, F.; Reithmaier, J.P.; Popov, C.
	Title	Incorporation and study of SiV centers in diamond nanopillars			Type	A1 Journal article
	Year	2016	Publication	Diamond and related materials	Abbreviated Journal	Diam Relat Mater
	Volume	64	Issue	64	Pages	64-69
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	We report on the incorporation of SiV centers during hot filament chemical vapor deposition of diamond on top of diamond nanopillars with diameters down to 100 nm. The nanopillars themselves were prepared from nano crystalline diamond films by applying electron beam lithography and inductively coupled plasma reactive ion etching. The optical investigations revealed the presence of ensembles of SiV color centers incorporated during the overgrowth step. (C) 2016 Elsevier B.V. All rights reserved.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Amsterdam	Editor
	Language		Wos	000374608100009	Publication Date	2016-01-16
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0925-9635	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.561	Times cited	14	Open Access
	Notes				Approved	Most recent IF: 2.561
	Call Number	UA @ lucian @ c:irua:133623			Serial	4193
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	Author	Croitoru, M.D.; Shanenko, A.A.; Vagov, A.; Vasenko, A.S.; Milošević, M.V.; Axt, V.M.; Peeters, F.M.
	Title	Influence of disorder on superconducting correlations in nanoparticles			Type	A1 Journal article
	Year	2016	Publication	Journal of superconductivity and novel magnetism	Abbreviated Journal	J Supercond Nov Magn
	Volume	29	Issue	29	Pages	605-609
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	We investigate how the interplay of quantum confinement and level broadening caused by disorder affects superconducting correlations in ultra-small metallic grains. We use the electron-phonon interaction-induced electron mass renormalization and the reduced static-path approximation of the BCS formalism to calculate the critical temperature as a function of the grain size. We show how the strong electron-impurity scattering additionally smears the peak structure in the electronic density of states of a metallic grain and imposes additional limits on the critical temperature under strong quantum confinement.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	New York, N.Y.	Editor
	Language		Wos	000371089500013	Publication Date	2016-01-08
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1557-1939	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.18	Times cited	7	Open Access
	Notes	; This work was supported by the Belgian Science Policy (BELSPO Back to Belgium Grant), the Flemish Science Foundation (FWO-Vl), the Methusalem Foundation of the Flemish Government, TOPBOF-UA, and the bilateral project CNPq-FWO-Vl. ;			Approved	Most recent IF: 1.18
	Call Number	UA @ lucian @ c:irua:132286			Serial	4195
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	Author	Zhang, B.; Dugas, R.; Rousse, G.; Rozier, P.; Abakumov, A.M.; Tarascon, J.-M.
	Title	Insertion compounds and composites made by ball milling for advanced sodium-ion batteries			Type	A1 Journal article
	Year	2016	Publication	Nature communications	Abbreviated Journal	Nat Commun
	Volume	7	Issue	7	Pages	10308
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
	Abstract	Sodium-ion batteries have been considered as potential candidates for stationary energy storage because of the low cost and wide availability of Na sources. However, their future commercialization depends critically on control over the solid electrolyte interface formation, as well as the degree of sodiation at the positive electrode. Here we report an easily scalable ball milling approach, which relies on the use of metallic sodium, to prepare a variety of sodium-based alloys, insertion layered oxides and polyanionic compounds having sodium in excess such as the Na4V2(PO4)(2)F-3 phase. The practical benefits of preparing sodium-enriched positive electrodes as reservoirs to compensate for sodium loss during solid electrolyte interphase formation are demonstrated by assembling full C/P'2-Na-1[Fe0.5Mn0.5]O-2 and C/'Na3+xV2(PO4)(2)F-3' sodium-ion cells that show substantial increases (>10%) in energy storage density. Our findings may offer electrode design principles for accelerating the development of the sodium-ion technology.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000369021400002	Publication Date	2016-01-18
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2041-1723	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	12.124	Times cited	104	Open Access
	Notes				Approved	Most recent IF: 12.124
	Call Number	UA @ lucian @ c:irua:131599			Serial	4197
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	Author	Van de Put, M.L.; Vandenberghe, W.G.; Sorée, B.; Magnus, W.; Fischetti, M.V.
	Title	Inter-ribbon tunneling in graphene: An atomistic Bardeen approach			Type	A1 Journal article
	Year	2016	Publication	Journal of applied physics	Abbreviated Journal	J Appl Phys
	Volume	119	Issue	119	Pages	214306
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	A weakly coupled system of two crossed graphene nanoribbons exhibits direct tunneling due to the overlap of the wavefunctions of both ribbons. We apply the Bardeen transfer Hamiltonian formalism, using atomistic band structure calculations to account for the effect of the atomic structure on the tunneling process. The strong quantum-size confinement of the nanoribbons is mirrored by the one-dimensional character of the electronic structure, resulting in properties that differ significantly from the case of inter-layer tunneling, where tunneling occurs between bulk two-dimensional graphene sheets. The current-voltage characteristics of the inter-ribbon tunneling structures exhibit resonance, as well as stepwise increases in current. Both features are caused by the energetic alignment of one-dimensional peaks in the density-of-states of the ribbons. Resonant tunneling occurs if the sign of the curvature of the coupled energy bands is equal, whereas a step-like increase in the current occurs if the signs are opposite. Changing the doping modulates the onset-voltage of the effects as well as their magnitude. Doping through electrostatic gating makes these structures promising for application towards steep slope switching devices. Using the atomistic empirical pseudopotentials based Bardeen transfer Hamiltonian method, inter-ribbon tunneling can be studied for the whole range of two-dimensional materials, such as transition metal dichalcogenides. The effects of resonance and of step-like increases in the current we observe in graphene ribbons are also expected in ribbons made from these alternative two-dimensional materials, because these effects are manifestations of the one-dimensional character of the density-of-states. Published by AIP Publishing.
	Address
	Corporate Author				Thesis
	Publisher	American Institute of Physics	Place of Publication	New York, N.Y.	Editor
	Language		Wos	000378923100022	Publication Date	2016-06-07
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0021-8979; 1089-7550	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.068	Times cited	6	Open Access
	Notes	; ;			Approved	Most recent IF: 2.068
	Call Number	UA @ lucian @ c:irua:134652			Serial	4198
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	Author	O'Sullivan, M.; Hadermann, J.; Dyer, M.S.; Turner, S.; Alaria, J.; Manning, T.D.; Abakumov, A.M.; Claridge, J.B.; Rosseinsky, M.J.
	Title	Interface control by chemical and dimensional matching in an oxide heterostructure			Type	A1 Journal article
	Year	2016	Publication	Nature chemistry	Abbreviated Journal	Nat Chem
	Volume	8	Issue	8	Pages	347-353
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	Interfaces between different materials underpin both new scientific phenomena, such as the emergent behaviour at oxide interfaces, and key technologies, such as that of the transistor. Control of the interfaces between materials with the same crystal structures but different chemical compositions is possible in many materials classes, but less progress has been made for oxide materials with different crystal structures. We show that dynamical self-organization during growth can create a coherent interface between the perovskite and fluorite oxide structures, which are based on different structural motifs, if an appropriate choice of cations is made to enable this restructuring. The integration of calculation with experimental observation reveals that the interface differs from both the bulk components and identifies the chemical bonding requirements to connect distinct oxide structures.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000372505500013	Publication Date	2016-02-01
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1755-4330; 1755-4349	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	25.87	Times cited	28	Open Access
	Notes				Approved	Most recent IF: 25.87
	Call Number	UA @ lucian @ c:irua:133189			Serial	4199
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	Author	Zarenia, M.; Perali, A.; Peeters, F.M.; Neilson, D.
	Title	Large gap electron-hole superfluidity and shape resonances in coupled graphene nanoribbons			Type	A1 Journal article
	Year	2016	Publication	Scientific reports	Abbreviated Journal	Sci Rep-Uk
	Volume	6	Issue	6	Pages	24860
	Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
	Abstract	We predict enhanced electron-hole superfluidity in two coupled electron-hole armchair-edge terminated graphene nanoribbons separated by a thin insulating barrier. In contrast to graphene monolayers, the multiple subbands of the nanoribbons are parabolic at low energy with a gap between the conduction and valence bands, and with lifted valley degeneracy. These properties make screening of the electron-hole interaction much weaker than for coupled electron-hole monolayers, thus boosting the pairing strength and enhancing the superfluid properties. The pairing strength is further boosted by the quasi one-dimensional quantum confinement of the carriers, as well as by the large density of states near the bottom of each subband. The latter magnifies superfluid shape resonances caused by the quantum confinement. Several superfluid partial condensates are present for finite-width nanoribbons with multiple subbands. We find that superfluidity is predominately in the strongly-coupled BEC and BCS-BEC crossover regimes, with large superfluid gaps up to 100 meV and beyond. When the gaps exceed the subband spacing, there is significant mixing of the subbands, a rounding of the shape resonances, and a resulting reduction in the one-dimensional nature of the system.
	Address
	Corporate Author				Thesis
	Publisher	Nature Publishing Group	Place of Publication	London	Editor
	Language		Wos	000374654500002	Publication Date	2016-04-25
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2045-2322	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.259	Times cited	7	Open Access
	Notes	; M.Z. acknowledges support by the Flemish Science Foundation (FWO-Vl), the University Research Fund (BOF), and the European Science Foundation (POLATOM). A.P. and D.N. acknowledge support by the University of Camerino FAR project CESEMN. The authors thank the colleagues involved in the MultiSuper International Network (http://www.multisuper.org) for exchange of ideas and suggestions for this work. ;			Approved	Most recent IF: 4.259
	Call Number	UA @ lucian @ c:irua:133619			Serial	4201
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	Author	Idrissi, H.; Bollinger, C.; Boioli, F.; Schryvers, D.; Cordier, P.
	Title	Low-temperature plasticity of olivine revisited with in situ TEM nanomechanical testing			Type	A1 Journal article
	Year	2016	Publication	Science Advances	Abbreviated Journal
	Volume	2	Issue	2	Pages	e1501671-e1501671
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
	Abstract	The rheology of the lithospheric mantle is fundamental to understanding how mantle convection couples with plate tectonics. However, olivine rheology at lithospheric conditions is still poorly understood because experiments are difficult in this temperature range where rocks and mineral become very brittle. We combine techniques of quantitative in situ tensile testing in a transmission electron microscope and numerical modeling of dislocation dynamics to constrain the low-temperature rheology of olivine. We find that the intrinsic ductility of olivine at low temperature is significantly lower than previously reported values, which were obtained under strain-hardened conditions. Using this method, we can anchor rheological laws determined at higher temperature and can provide a better constraint on intermediate temperatures relevant for the lithosphere. More generally, we demonstrate the possibility of characterizing the mechanical properties of specimens, which can be available in the form of submillimeter-sized particles only.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000379620200043	Publication Date	2016-03-12
	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	32	Open Access
	Notes				Approved	Most recent IF: NA
	Call Number	UA @ lucian @ c:irua:134983			Serial	4202
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	Author	Schouteden, K.; Li, Z.; Chen, T.; Song, F.; Partoens, B.; Van Haesendonck, C.; Park, K.
	Title	Moire superlattices at the topological insulator Bi₂Te₃			Type	A1 Journal article
	Year	2016	Publication	Scientific reports	Abbreviated Journal	Sci Rep-Uk
	Volume	6	Issue	6	Pages	20278
	Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
	Abstract	We report on the observation of complex superlattices at the surface of the topological insulator Bi2Te3. Scanning tunneling microscopy reveals the existence of two different periodic structures in addition to the Bi2Te3 atomic lattice, which is found to strongly affect the local electronic structure. These three different periodicities are interpreted to result from a single small in-plane rotation of the topmost quintuple layer only. Density functional theory calculations support the observed increase in the DOS near the Fermi level, and exclude the possibility that strain is at the origin of the observed Moire pattern. Exploration of Moire superlattices formed by the quintuple layers of topological insulators holds great potential for further tuning of the properties of topological insulators.
	Address
	Corporate Author				Thesis
	Publisher	Nature Publishing Group	Place of Publication	London	Editor
	Language		Wos	000369543200001	Publication Date	2016-02-08
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2045-2322	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.259	Times cited	14	Open Access
	Notes	; The research in Leuven and Antwerp has been supported by the Research Foundation – Flanders (FWO, Belgium). The research in Leuven received additional support from the Flemish Concerted Research Action program (BOF KU Leuven, Project No. GOA/14/007). Z.L. thanks the China Scholarship Council for financial support (No. 2011624021). K.S. acknowledges support from the FWO. K.P. was supported by U.S. National Science Foundation DMR-1206354 and San Diego Supercomputer Center (SDSC) Trestles under DMR060009N. T.C. and F.S. acknowledge the financial support of the National Key Projects for Basic Research of China (Grant Nos: 2013CB922103), the National Natural Science Foundation of China (Grant Nos: 91421109, 11522432), the PAPD project, and the Natural Science Foundation of Jiangsu Province (Grant BK20130054). ;			Approved	Most recent IF: 4.259
	Call Number	UA @ lucian @ c:irua:131612			Serial	4208
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	Author	Heyne, M.H.; Chiappe, D.; Meersschaut, J.; Nuytten, T.; Conard, T.; Bender, H.; Huyghebaert, C.; Radu, I.P.; Caymax, M.; de Marneffe, J.F.; Neyts, E.C.; De Gendt, S.;
	Title	Multilayer MoS₂ growth by metal and metal oxide sulfurization			Type	A1 Journal article
	Year	2016	Publication	Journal of materials chemistry C : materials for optical and electronic devices	Abbreviated Journal	J Mater Chem C
	Volume	4	Issue	4	Pages	1295-1304
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	We investigated the deposition of MoS2 multilayers on large area substrates. The pre-deposition of metal or metal oxide with subsequent sulfurization is a promising technique to achieve layered films. We distinguish a different reaction behavior in metal oxide and metallic films and investigate the effect of the temperature, the H2S/H-2 gas mixture composition, and the role of the underlying substrate on the material quality. The results of the experiments suggest a MoS2 growth mechanism consisting of two subsequent process steps. At first, the reaction of the sulfur precursor with the metal or metal oxide occurs, requiring higher temperatures in the case of metallic film compared to metal oxide. At this stage, the basal planes assemble towards the diffusion direction of the reaction educts and products. After the sulfurization reaction, the material recrystallizes and the basal planes rearrange parallel to the substrate to minimize the surface energy. Therefore, substrates with low roughness show basal plane assembly parallel to the substrate. These results indicate that the substrate character has a significant impact on the assembly of low dimensional MoS2 films.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000370723300020	Publication Date	2016-01-05
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2050-7526; 2050-7534	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	5.256	Times cited		Open Access
	Notes				Approved	Most recent IF: 5.256
	Call Number	UA @ lucian @ c:irua:132327			Serial	4211
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	Author	Ghorbanfekr-Kalashami, H.; Neek-Amal, M.; Peeters, F.M.
	Title	N-doped graphene : polarization effects and structural properties			Type	A1 Journal article
	Year	2016	Publication	Physical review B	Abbreviated Journal	Phys Rev B
	Volume	93	Issue	93	Pages	174112
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The structural and mechanical properties of N-doped graphene (NG) are investigated using reactive force field (ReaxFF) potentials in large-scale molecular dynamics simulations. We found that ripples, which are induced by the dopants, change the roughness of NG, which depends on the number of dopants and their local arrangement. For any doping ratio N/C, the NG becomes ferroelectric with a net dipole moment. The formation energy increases nonlinearly with N/C ratio, while the Young's modulus, tensile strength, and intrinsic strain decrease with the number of dopants. Our results for the structural deformation and the thermoelectricity of the NG sheet are in good agreement with recent experiments and ab initio calculations.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000376245900002	Publication Date	2016-05-20
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2469-9950;2469-9969;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.836	Times cited	15	Open Access
	Notes	; This work was supported by the ESF-Eurographene project CONGRAN, and the Flemish Science Foundation (FWO-Vl). ;			Approved	Most recent IF: 3.836
	Call Number	UA @ lucian @ c:irua:134148			Serial	4212
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	Author	Walter, A.L.; Sahin, H.; Kang, J.; Jeon, K.J.; Bostwick, A.; Horzum, S.; Moreschini, L.; Chang, Y.J.; Peeters, F.M.; Horn, K.; Rotenberg, E.;
	Title	New family of graphene-based organic semiconductors : an investigation of photon-induced electronic structure manipulation in half-fluorinated graphene			Type	A1 Journal article
	Year	2016	Publication	Physical review B	Abbreviated Journal	Phys Rev B
	Volume	93	Issue	93	Pages	075439
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The application of graphene to electronic and optoelectronic devices is limited by the absence of reliable semiconducting variants of this material. A promising candidate in this respect is graphene oxide, with a band gap on the order of similar to 5 eV, however, this has a finite density of states at the Fermi level. Here, we examine the electronic structure of three variants of half-fluorinated carbon on Sic(0001), i.e., the (6 root 3 x 6 root 3) R30 degrees C/SiC “buffer layer,” graphene on this (6 root 3 x 6 root 3) R30 degrees C/SiC buffer layer, and graphene decoupled from the SiC substrate by hydrogen intercalation. Using angle-resolved photoemission, core level photoemission, and x-ray absorption, we show that the electronic, chemical, and physical structure of all three variants is remarkably similar, exhibiting a large band gap and a vanishing density of states at the Fermi level. These results are explained in terms of first-principles calculations. This material thus appears very suitable for applications, even more so since it is prepared on a processing-friendly substrate. We also investigate two separate UV photon-induced modifications of the electronic structure that transform the insulating samples (6.2-eV band gap) into semiconducting (similar to 2.5-eV band gap) and metallic regions, respectively.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000371398000007	Publication Date	2016-02-29
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2469-9950;2469-9969;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.836	Times cited	5	Open Access
	Notes	; The Advanced Light Source is supported by the Director, Office of Science, Office of Basic Energy Sciences, of the US Department of Energy under Contract No. DE-AC02-05CH11231. Work in Erlangen was supported by the DFG through SPP 1459 “Graphene” and SFB 953 “Synthetic Carbon Allotropes” and by the ESF through the EURO-Graphene project GraphicRF. A.L.W. acknowledges support from the Max-Planck-Gesellschaft, the Donostia International Physics Centre, and the Centro de Fisica de Materiales in San Sebastian, Spain, and Brookhaven National Laboratory under US Department of Energy, Office of Science, Office of Basic Energy Sciences, Contract No. DE-SC0012704. 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-Long Marie Curie Fellowship, and J.K. by a FWO Pegasus-Short Marie Curie Fellowship. Y.J.C. acknowledges support from the National Research Foundation of Korea under Grant No. NRF-2014R1A1A1002868. The authors gratefully acknowledge the work of T. Seyller's group at the Institut fur Physik, Technische Universitat Chemnitz, Germany for providing the samples. ;			Approved	Most recent IF: 3.836
	Call Number	UA @ lucian @ c:irua:132352			Serial	4213
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	Author	Yagmurcukardes, M.; Horzum, S.; Torun, E.; Peeters, F.M.; Senger, R.T.
	Title	Nitrogenated, phosphorated and arsenicated monolayer holey graphenes			Type	A1 Journal article
	Year	2016	Publication	Physical chemistry, chemical physics	Abbreviated Journal	Phys Chem Chem Phys
	Volume	18	Issue	18	Pages	3144-3150
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Motivated by a recent experiment that reported the synthesis of a new 2D material nitrogenated holey graphene (C2N) [Mahmood et al., Nat. Commun., 2015, 6, 6486], the electronic, magnetic, and mechanical properties of nitrogenated (C2N), phosphorated (C2P) and arsenicated (C2As) monolayer holey graphene structures are investigated using first-principles calculations. Our total energy calculations indicate that, similar to the C2N monolayer, the formation of the other two holey structures are also energetically feasible. Calculated cohesive energies for each monolayer show a decreasing trend going from the C2N to C2As structure. Remarkably, all the holey monolayers considered are direct band gap semiconductors. Regarding the mechanical properties (in-plane stiffness and Poisson ratio), we find that C2N has the highest in-plane stiffness and the largest Poisson ratio among the three monolayers. In addition, our calculations reveal that for the C2N, C2P and C2As monolayers, creation of N and P defects changes the semiconducting behavior to a metallic ground state while the inclusion of double H impurities in all holey structures results in magnetic ground states. As an alternative to the experimentally synthesized C2N, C2P and C2As are mechanically stable and flexible semiconductors which are important for potential applications in optoelectronics.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Cambridge	Editor
	Language		Wos	000369506000095	Publication Date	2015-12-22
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1463-9076	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.123	Times cited	36	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). ;			Approved	Most recent IF: 4.123
	Call Number	UA @ lucian @ c:irua:132313			Serial	4214
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