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	Author	Soenen, M.; Milošević, M.V.
	Title	Tunable magnon topology in monolayer CrI₃ under external stimuli			Type	A1 Journal article
	Year	2023	Publication	Physical review materials	Abbreviated Journal
	Volume	7	Issue	8	Pages	084402-84409
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Two-dimensional (2D) honeycomb ferromagnets, such as monolayer chromium trihalides, are predicted to behave as topological magnon insulators, characterized by an insulating bulk and topologically protected edge states, giving rise to a thermal magnon Hall effect. Here we report the behavior of the topological magnons in monolayer CrI3 under external stimuli, including biaxial and uniaxial strain, electric gating, as well as in-plane and out-of-plane magnetic field, revealing that one can thereby tailor the magnetic states as well as the size and the topology of the magnonic bandgap. These findings broaden the perspective of using 2D magnetic materials to design topological magnonic devices.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	001052941600003	Publication Date	2023-08-08
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2475-9953	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	3.4	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 3.4; 2023 IF: NA
	Call Number	UA @ admin @ c:irua:199201			Serial	8947
Permanent link to this record



	Author	Saniz, R.; Baldinozzi, G.; Arts, I.; Lamoen, D.; Leinders, G.; Verwerft, M.
	Title	Charge order, frustration relief, and spin-orbit coupling in U3O8			Type	A1 Journal Article
	Year	2023	Publication	Physical review materials	Abbreviated Journal
	Volume	7	Issue	5	Pages	054410
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	Research efforts on the description of the low-temperature magnetic order and electronic properties of U3O8 have been inconclusive so far. Reinterpreting neutron scattering results, we use group representation theory to show that the ground state presents collinear out-of-plane magnetic moments, with antiferromagnetic coupling both in-layer and between layers. Charge order relieves the initial geometric frustration, generating a slightly distorted honeycomb sublattice with Néel-type order. The precise knowledge of the characteristics of this magnetic ground state is then used to explain the fine features of the band gap. In this system, spin-orbit coupling (SOC) is of critical importance, as it strongly affects the electronic structure, narrowing the gap by ∼38%, compared to calculations neglecting SOC. The predicted electronic structure actually explains the salient features of recent optical absorption measurements, further demonstrating the excellent agreement between the calculated ground state properties and experiment.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	001041429800007	Publication Date	2023-05-31
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2475-9953	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	3.4	Times cited		Open Access	OpenAccess
	Notes	Financial support for this research was partly provided by the Energy Transition Fund of the Belgian FPS Economy (Project SF-CORMOD Spent Fuel CORrosion MODeling).Fonds Wetenschappelijk Onderzoek; Vlaams Supercomputer Centrum; Universiteit Antwerpen; Vlaamse regering;			Approved	Most recent IF: 3.4; 2023 IF: NA
	Call Number	EMAT @ emat @c:irua:197043			Serial	8796
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	Author	Samal, D.; Gauquelin, N.; Takamura, Y.; Lobato, I.; Arenholz, E.; Van Aert, S.; Huijben, M.; Zhong, Z.; Verbeeck, J.; Van Tendeloo, G.; Koster, G.
	Title	Unusual structural rearrangement and superconductivity in infinite layer cuprate superlattices			Type	A1 Journal Article
	Year	2023	Publication	Physical review materials	Abbreviated Journal
	Volume	7	Issue	5	Pages	054803
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	001041792100007	Publication Date	2023-05-30
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2475-9953	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	3.4	Times cited		Open Access	OpenAccess
	Notes	Air Force Office of Scientific Research; European Office of Aerospace Research and Development, FA8655-10-1-3077 ; Office of Science, DE-AC02-05CH11231 ; National Science Foundation, DMR-1745450 ; Seventh Framework Programme, 278510 ; Bijzonder Onderzoeksfonds UGent;			Approved	Most recent IF: 3.4; 2023 IF: NA
	Call Number	EMAT @ emat @c:irua:196973			Serial	8790
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	Author	Soenen, M.; Bacaksiz, C.; Menezes, R.M.; Milošević, M.V.
	Title	Stacking-dependent topological magnons in bilayer CrI₃			Type	A1 Journal article
	Year	2023	Publication	Physical review materials	Abbreviated Journal
	Volume	7	Issue	2	Pages	024421-10
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Motivated by the potential of atomically thin magnets towards achieving tunable high-frequency magnonics, we detail the spin-wave dispersion of bilayer CrI3. We demonstrate that the magnonic behavior of the bilayer strongly depends on its stacking configuration and the interlayer magnetic ordering, where a topological band gap opens in the dispersion caused by the Dzyaloshinskii-Moriya and Kitaev interactions, classifying bilayer CrI3 as a topological magnon insulator. We further reveal that both the size and the topology of the band gap in a CrI3 bilayer with an antiferromagnetic interlayer ordering are tunable by an external magnetic field.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000943169600001	Publication Date	2023-02-28
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2475-9953	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.4	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 3.4; 2023 IF: NA
	Call Number	UA @ admin @ c:irua:195179			Serial	7338
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	Author	Seyedmohammadzadeh, M.; Sevik, C.; Guelseren, O.
	Title	Two-dimensional heterostructures formed by graphenelike ZnO and MgO monolayers for optoelectronic applications			Type	A1 Journal article
	Year	2022	Publication	Physical review materials	Abbreviated Journal
	Volume	6	Issue	10	Pages	104004-104013
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Two-dimensional heterostructures are an emerging class of materials for novel applications because of extensive engineering potential by tailoring intriguing properties of different layers as well as the ones arising from their interface. A systematic investigation of mechanical, electronic, and optical properties of possible heterostructures formed by bilayer structures graphenelike ZnO and MgO monolayers is presented. Different functionality of each layer makes these heterostructures very appealing for device applications. ZnO layer is convenient for electron transport in these structures, while MgO layer improves electron collection. At the outset, all of the four possible stacking configurations across the heterostructure are mechanically stable. In addition, stability analysis using phonon dispersion reveals that the AB stacking formed by placing the Mg atom on top of the O atom of the ZnO layer is also dynamically stable at zero temperature. Henceforth, we have investigated the optical properties of these stable heterostructures by applying many-body perturbation theory within the framework of GW approximation and solving the Bethe-Salpeter equation. It is demonstrated that strong excitonic effects reduce the optical band gap to the visible light spectrum range. These results show that this new two-dimensional form of ZnO/MgO heterostructures open an avenue for novel optoelectronic device applications.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000877514900005	Publication Date	2022-10-24
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2475-9953	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.4	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 3.4
	Call Number	UA @ admin @ c:irua:192167			Serial	7346
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	Author	Shafiei, M.; Fazileh, F.; Peeters, F.M.; Milošević, M.V.
	Title	Axion insulator states in a topological insulator proximitized to magnetic insulators : a tight-binding characterization			Type	A1 Journal article
	Year	2022	Publication	Physical review materials	Abbreviated Journal
	Volume	6	Issue	7	Pages	074205-74208
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The recent discovery of axion states in materials such as antiferromagnetic topological insulators has boosted investigations of the magnetoelectric response in topological insulators and their promise towards realizing dissipationless topological electronics. In this paper, we develop a tight-binding methodology to explore the emergence of axion states in Bi2Se3 in proximity to magnetic insulators on the top and bottom surfaces. The topological protection of the surface states is lifted by a time-reversal-breaking perturbation due to the proximity of a magnetic insulator, and a gap is opened on the surfaces, giving rise to half-quantized Hall conductance and a zero Hall plateau-evidencing an axion insulator state. We developed a real-space tight-binding Hamiltonian for Bi2Se3 using first-principles data. Transport properties of the system were obtained within the Landauer-Buttiker formalism, and we discuss the creation of axion states through Hall conductance and a zero Hall plateau at the surfaces, as a function of proximitized magnetization and corresponding potentials at the surfaces, as well as the thickness of the topological insulator.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000832387000006	Publication Date	2022-07-21
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2475-9953	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.4	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 3.4
	Call Number	UA @ admin @ c:irua:189498			Serial	7130
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	Author	Lebedev, N.; Huang, Y.; Rana, A.; Jannis, D.; Gauquelin, N.; Verbeeck, J.; Aarts, J.
	Title	Resistance minimum in LaAlO₃/Eu_1-xLa_xTiO₃/SrTiO₃ heterostructures			Type	A1 Journal article
	Year	2022	Publication	Physical review materials	Abbreviated Journal
	Volume	6	Issue	7	Pages	075003-75010
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	In this paper we study LaAlO3/Eu1-xLaxTiO3/SrTiO3 structures with nominally x = 0, 0.1 and different thicknesses of the Eu1-xLaxTiO3 layer. We observe that both systems have many properties similar to previously studied LaAlO3/EuTiO3/SrTiO3 and other oxide interfaces, such as the formation of a two-dimensional electron liquid for two unit cells of Eu1-xLaxTiO3; a metal-insulator transition driven by the increase in thickness of the Eu1-xLaxTiO3 layer; the presence of an anomalous Hall effect when driving the systems above the Lifshitz point with a back-gate voltage; and a minimum in the temperature dependence of the sheet resistance below the Lifshitz point in the one-band regime, which becomes more pronounced with increasing negative gate voltage. However, and notwithstanding the likely presence of magnetism in the system, we do not attribute that minimum to the Kondo effect, but rather to the properties of the SrTiO3 crystal and the inevitable effects of charge trapping when using back gates.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000834035300001	Publication Date	2022-07-12
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2475-9953	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	3.4	Times cited		Open Access	OpenAccess
	Notes	N.L. and J.A. gratefully acknowledge the financial support of the research program DESCO, which is financed by the Netherlands Organisation for Scientific Research (NWO). J.V. and N.G. acknowledge funding from the Geconcentreerde Onderzoekacties (GOA) project “Solarpaint” of the University of Antwerp and the European Union’s horizon 2020 research and innovation programme under grant agreement №823717 – ESTEEM3. The QuAnt-EM microscope used in this study was partly funded by the Hercules fund from the Flemish Government. The authors want to thank M. Stehno, G. Koster, and F.J.G. Roesthuis for useful discussions.; esteem3reported; esteem3TA			Approved	Most recent IF: 3.4
	Call Number	UA @ admin @ c:irua:189674			Serial	7094
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	Author	Sevik, C.; Bekaert, J.; Petrov, M.; Milošević, M.V.
	Title	High-temperature multigap superconductivity in two-dimensional metal borides			Type	A1 Journal article
	Year	2022	Publication	Physical review materials	Abbreviated Journal	Phys. Rev. Materials
	Volume	6	Issue	2	Pages	024803
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000766666300003	Publication Date	2022-02-28
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2475-9953	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.4	Times cited	4	Open Access	Not_Open_Access
	Notes	Universiteit Antwerpen; Türkiye Bilimsel ve Teknolojik Araştirma Kurumu, COST-118F187 ; Air Force Office of Scientific Research, FA9550-19-1-7048 ; Fonds Wetenschappelijk Onderzoek;			Approved	Most recent IF: 3.4
	Call Number	CMT @ cmt @c:irua:187126			Serial	7047
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	Author	Shi, W.; Pandey, T.; Lindsay, L.; Woods, L.M.
	Title	Vibrational properties and thermal transport in quaternary chalcogenides : the case of Te-based compositions			Type	A1 Journal article
	Year	2021	Publication	Physical review materials	Abbreviated Journal
	Volume	5	Issue	4	Pages	045401
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Vibrational thermal properties of CuZn2InTe4, AgZn2InTe4, and Cu2CdSnTe4, derived from binary II-VI zinc-blendes, are reported based on first-principles calculations. While the chalcogenide atoms in these materials have the same lattice positions, the cation atom arrangements vary, resulting in different crystal symmetries and subsequent properties. The compositional differences have important effects on the vibrational thermal characteristics of the studied materials, which demonstrate that low-frequency optical phonons hybridize with acoustic phonons and lead to enhanced phonon-phonon scattering and low lattice thermal conductivities. The phonon density of states, mode Gruneisen parameters, and phonon scattering rates are also calculated, enabling deeper insight into the microscopic thermal conduction processes in these materials. Compositional variations drive differences among the three materials considered here; nonetheless, their structural similarities and generally low thermal conductivities (0.5-4 W/mK at room temperature) suggest that other similar II-VI zinc-blende derived materials will also exhibit similarly low values, as also corroborated by experimental data. This, combined with the versatility in designing a variety of motifs on the overall structure, makes quaternary chalcogenides interesting for thermal management and energy conversion applications that require low thermal conductivity.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000655931400005	Publication Date	2021-04-01
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2475-9953	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor		Times cited		Open Access	Not_Open_Access
	Notes				Approved	Most recent IF: NA
	Call Number	UA @ admin @ c:irua:179140			Serial	7045
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	Author	Lin, S.-C.; Kuo, C.-T.; Shao, Y.-C.; Chuang, Y.-D.; Geessinck, J.; Huijben, M.; Rueff, J.-P.; Graff, I.L.; Conti, G.; Peng, Y.; Bostwick, A.; Gullikson, E.; Nemsak, S.; Vailionis, A.; Gauquelin, N.; Verbeeck, J.; Ghiringhelli, G.; Schneider, C.M.; Fadley, C.S.
	Title	Two-dimensional electron systems in perovskite oxide heterostructures : role of the polarity-induced substitutional defects			Type	A1 Journal article
	Year	2020	Publication	Physical review materials	Abbreviated Journal
	Volume	4	Issue	11	Pages	115002
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	The discovery of a two-dimensional electron system (2DES) at the interfaces of perovskite oxides such as LaAlO3 and SrTiO3 has motivated enormous efforts in engineering interfacial functionalities with this type of oxide heterostructures. However, the fundamental origins of the 2DES are still not understood, e.g., the microscopic mechanisms of coexisting interface conductivity and magnetism. Here we report a comprehensive spectroscopic investigation on the depth profile of 2DES-relevant Ti 3d interface carriers using depthand element-specific techniques like standing-wave excited photoemission and resonant inelastic scattering. We found that one type of Ti 3d interface carriers, which give rise to the 2DES are located within three unit cells from the n-type interface in the SrTiO3 layer. Unexpectedly, another type of interface carriers, which are polarity-induced Ti-on-Al antisite defects, reside in the first three unit cells of the opposing LaAlO3 layer (similar to 10 angstrom). Our findings provide a microscopic picture of how the localized and mobile Ti 3d interface carriers distribute across the interface and suggest that the 2DES and 2D magnetism at the LaAlO3/SrTiO3 interface have disparate explanations as originating from different types of interface carriers.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000592432200004	Publication Date	2020-11-20
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2475-9953	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.4	Times cited	7	Open Access	OpenAccess
	Notes	; We thank G. M. De Luca and L. Braicovich for discussions. Charles S. Fadley was deceased on August 1, 2019. We are grateful for his significant contributions to this work. We thank Advanced Light Source for the access to Beamline 8.0.3 (qRIXS) via Proposal No. 09892 and beamline 7.0.2 (MAESTRO) via Proposal No. RA-00291 that contributed to the results presented here. We thank synchrotron SOLEIL (via Proposal No. 99180118) for the access to Beamline GALAXIES. This work was supported by the U.S. Department of Energy (DOE) under Contract No. DE-AC02-05CH11231 (Advanced Light Source), and by DOE Contract No. DE-SC0014697 through the University of California, Davis (S.-C.L., C.-T.K, and C.S.F.), and from the Julich Research Center, Peter Grunberg Institute, PGI-6. I. L. G. wishes to thank Brazilian scientific agencies CNPQ (Project No. 200789/2017-1) and CAPES (CAPES-PrInt-UFPR) for their financial support. J.V. and N.G. acknowledge funding from the Geconcentreerde Onderzoekacties (GOA) project “Solarpaint” of the University of Antwerp and the European Union's horizon 2020 research and innovation program ES-TEEM3 under grant agreement no 823717. The Qu-Ant-EM microscope used in this study was partly funded by the Hercules fund from the Flemish Government. ; esteem3TA; esteem3reported			Approved	Most recent IF: 3.4; 2020 IF: NA
	Call Number	UA @ admin @ c:irua:174316			Serial	6713
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	Author	Chen, B.; Gauquelin, N.; Reith, P.; Halisdemir, U.; Jannis, D.; Spreitzer, M.; Huijben, M.; Abel, S.; Fompeyrine, J.; Verbeeck, J.; Hilgenkamp, H.; Rijnders, G.; Koster, G.
	Title	Thermal-strain-engineered ferromagnetism of LaMnO3/SrTiO3 heterostructures grown on silicon			Type	A1 Journal article
	Year	2020	Publication	Physical review materials	Abbreviated Journal	Phys. Rev. Materials
	Volume	4	Issue	2	Pages	024406
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	The integration of oxides on Si remains challenging, which largely hampers the practical applications of oxide-based electronic devices with superior performance. Recently, LaMnO3/SrTiO3 (LMO/STO) heterostructures have gained renewed interest for the debating origin of the ferromagnetic-insulating ground state as well as for their spin-filter applications. Here we report on the structural and magnetic properties of high-quality LMO/STO heterostructures grown on silicon. The chemical abruptness across the interface was investigated by atomic-resolution scanning transmission electron microscopy. The difference in the thermal expansion coefficients between LMO and Si imposed a large biaxial tensile strain to the LMO film, resulting in a tetragonal structure with c/a∼ 0.983. Consequently, we observed a significantly suppressed ferromagnetism along with an enhanced coercive field, as compared to the less distorted LMO film (c/a∼1.004) grown on STO single crystal. The results are discussed in terms of tensile-strain enhanced antiferromagnetic instabilities. Moreover, the ferromagnetism of LMO on Si sharply disappeared below a thickness of 5 unit cells, in agreement with the LMO/STO case, pointing to a robust critical behavior irrespective of the strain state. Our results demonstrate that the growth of oxide films on Si can be a promising way to study the tensile-strain effects in correlated oxides, and also pave the way towards the integration of multifunctional oxides on Si with atomic-layer control.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000513552900003	Publication Date	2020-02-12
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2475-9953	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.4	Times cited	6	Open Access	Not_Open_Access
	Notes	Nederlandse Organisatie voor Wetenschappelijk Onderzoek; Universiteit Antwerpen; Vlaamse regering; Fonds Wetenschappelijk Onderzoek, G093417N ; Javna Agencija za Raziskovalno Dejavnost RS, J2-9237 P2-0091 ; European Commission, H2020-ICT-2016-1-732642 ;			Approved	Most recent IF: 3.4; 2020 IF: NA
	Call Number	EMAT @ emat @c:irua:167782			Serial	6375
Permanent link to this record



	Author	Araizi-Kanoutas, G.; Geessinck, J.; Gauquelin, N.; Smit, S.; Verbeek, X.H.; Mishra, S.K.; Bencok, P.; Schlueter, C.; Lee, T.-L.; Krishnan, D.; Fatermans, J.; Verbeeck, J.; Rijnders, G.; Koster, G.; Golden, M.S.
	Title	Co valence transformation in isopolar LaCoO3/LaTiO3 perovskite heterostructures via interfacial engineering			Type	A1 Journal article
	Year	2020	Publication	Physical review materials	Abbreviated Journal	Phys. Rev. Materials
	Volume	4	Issue	2	Pages	026001
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	We report charge transfer up to a single electron per interfacial unit cell across nonpolar heterointerfaces from the Mott insulator LaTiO3 to the charge transfer insulator LaCoO3. In high-quality bi- and trilayer systems grown using pulsed laser deposition, soft x-ray absorption, dichroism, and scanning transmission electron microscopy-electron energy loss spectroscopy are used to probe the cobalt-3d electron count and provide an element-specific investigation of the magnetic properties. The experiments show the cobalt valence conversion is active within 3 unit cells of the heterointerface, and able to generate full conversion to 3d7 divalent Co, which displays a paramagnetic ground state. The number of LaTiO3/LaCoO3 interfaces, the thickness of an additional, electronically insulating “break” layer between the LaTiO3 and LaCoO3, and the LaCoO3 film thickness itself in trilayers provide a trio of control knobs for average charge of the cobalt ions in LaCoO3, illustrating the efficacy of O−2p band alignment as a guiding principle for property design in complex oxide heterointerfaces.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000513551200007	Publication Date	2020-02-10
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2475-9953	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.4	Times cited	13	Open Access	OpenAccess
	Notes	Nederlandse Organisatie voor Wetenschappelijk Onderzoek; Universiteit Antwerpen; Horizon 2020, 730872 ; Department of Science and Technology, Ministry of Science and Technology, SR/NM/Z-07/2015 ; Jawaharlal Nehru Centre for Advanced Scientific Research;			Approved	Most recent IF: 3.4; 2020 IF: NA
	Call Number	EMAT @ emat @c:irua:167787			Serial	6376
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	Author	Polanco, C.A.; Pandey, T.; Berlijn, T.; Lindsay, L.
	Title	Defect-limited thermal conductivity in MoS₂			Type	A1 Journal article
	Year	2020	Publication	Physical review materials	Abbreviated Journal
	Volume	4	Issue	1	Pages	014004-14009
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The wide measured range of thermal conductivities (k) for monolayer MoS2 and the corresponding incongruent calculated values in the literature all suggest that extrinsic defect thermal resistance is significant and varied in synthesized samples of this material. Here we present defect-mediated thermal transport calculations of MoS2 using interatomic forces derived from density functional theory combined with Green's function methods to describe phonon-point-defect interactions and a Peierls-Boltzmann formalism for transport. Conductivity calculations for bulk and monolayer MoS2 using different density functional formalisms are compared. Nonperturbative first-principles methods are used to describe defect-mediated spectral functions, scattering rates, and phonon k, particularly from sulfur vacancies (VS), and in the context of the plethora of measured and calculated literature values. We find that k of monolayer MoS2 is sensitive to phonon-VS scattering in the range of experimentally observed densities, and that first-principles k calculations using these densities can explain the range of measured values found in the literature. Furthermore, measured k values for bulk MoS2 are more consistent because VS defects are not as prevalent.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000619240000001	Publication Date	2020-01-16
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2475-9953	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.4	Times cited		Open Access
	Notes				Approved	Most recent IF: 3.4; 2020 IF: NA
	Call Number	UA @ admin @ c:irua:190510			Serial	7757
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	Author	Yin, C.; Krishnan, D.; Gauquelin, N.; Verbeeck, J.; Aarts, J.
	Title	Controlling the interfacial conductance in LaAlO₃/SrTiO₃ in 90 degrees off-axis sputter deposition			Type	A1 Journal article
	Year	2019	Publication	Physical review materials	Abbreviated Journal
	Volume	3	Issue	3	Pages	034002
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	We report on the fabrication of conducting interfaces between LaAlO3 and SrTiO3 by 90 degrees off-axis sputtering in an Ar atmosphere. At a growth pressure of 0.04 mbar the interface is metallic, with a carrier density of the order of 1 x 10(13) cm(-2) at 3 K. By increasing the growth pressure, we observe an increase of the out-of-plane lattice constants of the LaAlO3 films while the in-plane lattice constants do not change. Also, the low-temperature sheet resistance increases with increasing growth pressure, leading to an insulating interface when the growth pressure reaches 0.10 mbar. We attribute the structural variations to an increase of the La/Al ratio, which also explains the transition from metallic behavior to insulating behavior of the interfaces. Our research shows that the control which is furnished by the Ar pressure makes sputtering as versatile a process as pulsed laser deposition, and emphasizes the key role of the cation stoichiometry of LaAlO3 in the formation of the conducting interface.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000461077100002	Publication Date	2019-03-12
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2475-9953	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.926	Times cited	4	Open Access	Not_Open_Access
	Notes	; We thank Nikita Lebedev, Aymen Ben Hamida, and Prateek Kumar for useful discussions and Giordano Mattoni, Jun Wang, Vincent Joly, and Hozanna Miro for their technical assistance. We also thank Jean-Marc Triscone and his group for sharing their design of the sputtering system with us. This work is part of the FOM research programme DESCO with Project No. 149, which is (partly) financed by the Netherlands Organisation for Scientific Research (NWO). C.Y. is supported by China Scholarship Council (CSC) with Grant No. 201508110214. N.G., D.K., and J.V. acknowledge financial support from the GOA project “Solarpaint” of the University of Antwerp. ;			Approved	Most recent IF: NA
	Call Number	UA @ admin @ c:irua:158547			Serial	5243
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	Author	Zhang, G.; Zhou, Y.; Korneychuk, S.; Samuely, T.; Liu, L.; May, P.W.; Xu, Z.; Onufriienko, O.; Zhang, X.; Verbeeck, J.; Samuely, P.; Moshchalkov, V.V.; Yang, Z.; Rubahn, H.-G.
	Title	Superconductor-insulator transition driven by pressure-tuned intergrain coupling in nanodiamond films			Type	A1 Journal article
	Year	2019	Publication	Physical review materials	Abbreviated Journal
	Volume	3	Issue	3	Pages	034801
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	We report on the pressure-driven superconductor-insulator transition in heavily boron-doped nanodiamond films. By systematically increasing the pressure, we suppress the Josephson coupling between the superconducting nanodiamond grains. The diminished intergrain coupling gives rise to an overall insulating state in the films, which is interpreted in the framework of a parallel-series circuit model to be the result of bosonic insulators with preserved localized intragrain superconducting order parameters. Our investigation opens up perspectives for the application of high pressure in research on quantum confinement and coherence. Our data unveil the percolative nature of the electrical transport in nanodiamond films, and highlight the essential role of grain boundaries in determining the electronic properties of this material.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000460684600002	Publication Date	2019-03-05
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2475-9953	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.926	Times cited	5	Open Access	Not_Open_Access
	Notes	; Y.Z. and Z.Y. acknowledge support from the National Key Research and Development Program of China (Grants No. 2018YFA0305700 and No. 2016YFA0401804), the National Natural Science Foundation of China (Grants No. 11574323, No. 11704387, and No. U1632275), the Natural Science Foundation of Anhui Province (Grants No. 1708085QA19 and No. 1808085MA06), and the Director's Fund of Hefei Institutes of Physical Science, Chinese Academy of Sciences (YZJJ201621). J.V. and S.K. acknowledge funding from the GOA project “Solarpaint” of the University of Antwerp, and thank the FWO (Research Foundation-Flanders) for financial support under Contract No. G.0044.13N “Charge ordering”. The Qu-Ant-EM microscope was partly funded by the Hercules fund from the Flemish Government. T.S., O.O., and P.S. are supported by APVV-0036-11, APVV-0605-14, VEGA 1/0409/15, VEGA 2/0149/16, and EU ERDF-ITMS 26220120005. L.L. acknowledges the financial support of a FWO postdoctoral research fellowship (12V4419N) and the KU Leuven C1 project OPTIPROBE (C14/16/ 063). ;			Approved	Most recent IF: NA
	Call Number	UA @ admin @ c:irua:158561			Serial	5260
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	Author	Moors, K.; Contino, A.; Van de Put, M.L.; Vandenberghe, W.G.; Fischetti, M., V; Magnus, W.; Sorée, B.
	Title	Theoretical study of scattering in graphene ribbons in the presence of structural and atomistic edge roughness			Type	A1 Journal article
	Year	2019	Publication	Physical review materials	Abbreviated Journal
	Volume	3	Issue	2	Pages	024001
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	We investigate the diffusive electron-transport properties of charge-doped graphene ribbons and nanoribbons with imperfect edges. We consider different regimes of edge scattering, ranging from wide graphene ribbons with (partially) diffusive edge scattering to ribbons with large width variations and nanoribbons with atomistic edge roughness. For the latter, we introduce an approach based on pseudopotentials, allowing for an atomistic treatment of the band structure and the scattering potential, on the self-consistent solution of the Boltzmann transport equation within the relaxation-time approximation and taking into account the edge-roughness properties and statistics. The resulting resistivity depends strongly on the ribbon orientation, with zigzag (armchair) ribbons showing the smallest (largest) resistivity and intermediate ribbon orientations exhibiting intermediate resistivity values. The results also show clear resistivity peaks, corresponding to peaks in the density of states due to the confinement-induced subband quantization, except for armchair-edge ribbons that show a very strong width dependence because of their claromatic behavior. Furthermore, we identify a strong interplay between the relative position of the two valleys of graphene along the transport direction, the correlation profile of the atomistic edge roughness, and the chiral valley modes, leading to a peculiar strongly suppressed resistivity regime, most pronounced for the zigzag orientation.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000458161800001	Publication Date	2019-02-06
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2475-9953	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor		Times cited	4	Open Access
	Notes	; We acknowledge the Research Foundation – Flanders (FWO) for supporting K.M.'s research visit at the University of Texas at Dallas, as well as the support by the National Research Fund Luxembourg (FNR) with ATTRACT Grant No. 7556175. ;			Approved	Most recent IF: NA
	Call Number	UA @ admin @ c:irua:157499			Serial	5235
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	Author	Kalashami, H.G.; Neek-Amal, M.; Peeters, F.M.
	Title	Slippage dynamics of confined water in graphene oxide capillaries			Type	A1 Journal article
	Year	2018	Publication	Physical review materials	Abbreviated Journal
	Volume	2	Issue	7	Pages	074004
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The permeation of water between neighboring graphene oxide (GO) flakes, i.e., 2D nanochannels, are investigated using a simple model for the GO membrane. We simulate the hydrophilic behavior of nanocapillaries and study the effect of surface charge on the dynamical properties of water flow and the influence of Na+ and Cl- ions on water permeation. Our approach is based on extensive equilibrium molecular dynamics simulations to obtain a better understanding of water permeation through charged nanochannels in the presence of ions. We found significant change in the slippage dynamics of confined water such as a profound increase in viscosity/slip length with increasing charges over the surface. The slip length decreases one order of magnitude (i.e., 1/30) with increasing density of surface charge, while it increases by a factor of 2 with ion concentration. We found that commensurability induced by nanoconfinement plays an important role on the intrinsic dynamical properties of water.
	Address
	Corporate Author				Thesis
	Publisher	American Physical Society	Place of Publication	College Park, Md	Editor
	Language		Wos	000439435200006	Publication Date	2018-07-23
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2475-9953	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor		Times cited	1	Open Access
	Notes	; We acknowledge fruitful discussions with Andre K. Geim, Irina Grigorieva, and Rahul R. Nair. This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem program. ;			Approved	Most recent IF: NA
	Call Number	UA @ lucian @ c:irua:152409UA @ admin @ c:irua:152409			Serial	5128
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	Author	Khazaei, M.; Wang, V.; Sevik, C.; Ranjbar, A.; Arai, M.; Yunoki, S.
	Title	Electronic structures of iMAX phases and their two-dimensional derivatives: A family of piezoelectric materials			Type	A1 Journal article
	Year	2018	Publication	Physical review materials	Abbreviated Journal
	Volume	2	Issue	7	Pages	074002
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Recently, a group of MAX phases, (Mo2/3Y1/3)(2)AlC, (Mo2/3Sc1/3)(2)AlC, (W2/3Sc1/3)(2)AlC,(W2/3Y1/3)(2)AlC, and (V-2/3 Zr-1/3)(2)AlC, with in-plane ordered double transition metals, named iMAX phases, have been synthesized. Experimentally, some of these MAX phases can be chemically exfoliated into two-dimensional (2D) single- or multilayered transition metal carbides, so-called MXenes. Accordingly, the 2D nanostructures derived from iMAX phases are named iMXenes. Here we investigate the structural stabilities and electronic structures of the experimentally discovered iMAX phases and their possible iMXene derivatives. We show that the iMAX phases and their pristine, F, or OH-terminated iMXenes are metallic. However, upon 0 termination, (Mo2/3Y1/3)(2)C, (Mo2/3Sc1/3)(2)C, (W2/3Y1/3)(2)C, and (W2/3Sc1/3)(2)C iMXenes turn into semiconductors. Owing to the absence of centrosymmetry, the semiconducting iMXenes may find applications in piezoelectricity. Our calculations reveal that the semiconducting iMXenes possess giant piezoelectric coefficients as large as 45 x 10(-)(10) C/m.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000438354500001	Publication Date	2018-07-12
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2475-9953	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:193791			Serial	7876
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	Author	Zhang, H.; Gauquelin, N.; McMahon, C.; Hawthorn, D.G.; Botton, G.A.; Wei, J.Y.T.
	Title	Synthesis of high-oxidation Y-Ba-Cu-O phases in superoxygenated thin films			Type	A1 Journal article
	Year	2018	Publication	Physical review materials	Abbreviated Journal
	Volume	2	Issue	3	Pages	033803
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	It is known that solid-state reaction in high-pressure oxygen can stabilize high-oxidation phases of Y-Ba-Cu-O superconductors in powder form. We extend this superoxygenation concept of synthesis to thin films which, due to their large surface-to-volume ratio, are more reactive thermodynamically. Epitaxial thin films of YBa2Cu3O7-delta grown by pulsed laser deposition are annealed at up to 700 atm O-2 and 900 degrees C, in conjunction with Cu enrichment by solid-state diffusion. The films show the clear formation of Y2Ba4Cu7O15-delta and Y2Ba4Cu8O16 as well as regions of YBa2Cu5O9-delta and YBa2Cu6O10-delta phases, according to scanning transmission electron microscopy, x-ray diffraction, and x-ray absorption spectroscopy. Similarly annealed YBa2Cu3O7-delta powders show no phase conversion. Our results demonstrate a route of synthesis towards discovering more complex phases of cuprates and other superconducting oxides.
	Address
	Corporate Author				Thesis
	Publisher	American Physical Society	Place of Publication	College Park, Md	Editor
	Language		Wos	000428244900004	Publication Date	2018-03-26
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2475-9953	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor		Times cited	2	Open Access	Not_Open_Access
	Notes	; This work is supported by NSERC, CFI-OIT, and CIFAR. The electron microscopy work was carried out at the Canadian Centre for Electron Microscopy, a National Facility supported by the Canada Foundation for Innovation under the Major Science Initiative program, McMaster University, and NSERC. The XAS work was performed at the Canadian Light Source, which is supported by NSERC, NRC, CIHR, and the University of Saskatchewan. ;			Approved	Most recent IF: NA
	Call Number	UA @ lucian @ c:irua:150829			Serial	4982
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	Author	Andelkovic, M.; Covaci, L.; Peeters, F.M.
	Title	DC conductivity of twisted bilayer graphene: Angle-dependent transport properties and effects of disorder			Type	A1 Journal article
	Year	2018	Publication	Physical review materials	Abbreviated Journal
	Volume	2	Issue	3	Pages	034004
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The in-plane dc conductivity of twisted bilayer graphene is calculated using an expansion of the real-space Kubo-Bastin conductivity in terms of Chebyshev polynomials. We investigate within a tight-binding approach the transport properties as a function of rotation angle, applied perpendicular electric field, and vacancy disorder. We find that for high-angle twists, the two layers are effectively decoupled, and the minimum conductivity at the Dirac point corresponds to double the value observed in monolayer graphene. This remains valid even in the presence of vacancies, hinting that chiral symmetry is still preserved. On the contrary, for low twist angles, the conductivity at the Dirac point depends on the twist angle and is not protected in the presence of disorder. Furthermore, for low angles and in the presence of an applied electric field, we find that the chiral boundary states emerging between AB and BA regions contribute to the dc conductivity, despite the appearance of localized states in the AA regions. The results agree qualitatively with recent transport experiments in low-angle twisted bilayer graphene.
	Address
	Corporate Author				Thesis
	Publisher	American Physical Society	Place of Publication	College Park, Md	Editor
	Language		Wos	000427822700002	Publication Date	2018-03-20
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2475-9953	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor		Times cited	27	Open Access
	Notes	; We acknowledge financial support from the graphene FLAG-ERA project TRANS2DTMD. ;			Approved	Most recent IF: NA
	Call Number	UA @ lucian @ c:irua:150838UA @ admin @ c:irua:150838			Serial	4964
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	Author	De Clercq, M.; Moors, K.; Sankaran, K.; Pourtois, G.; Dutta, S.; Adelmann, C.; Magnus, W.; Sorée, B.
	Title	Resistivity scaling model for metals with conduction band anisotropy			Type	A1 Journal article
	Year	2018	Publication	Physical review materials	Abbreviated Journal
	Volume	2	Issue	3	Pages	033801
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	It is generally understood that the resistivity of metal thin films scales with film thickness mainly due to grain boundary and boundary surface scattering. Recently, several experiments and ab initio simulations have demonstrated the impact of crystal orientation on resistivity scaling. The crystal orientation cannot be captured by the commonly used resistivity scaling models and a qualitative understanding of its impact is currently lacking. In this work, we derive a resistivity scaling model that captures grain boundary and boundary surface scattering as well as the anisotropy of the band structure. The model is applied to Cu and Ru thin films, whose conduction bands are (quasi-) isotropic and anisotropic, respectively. After calibrating the anisotropy with ab initio simulations, the resistivity scaling models are compared to experimental resistivity data and a renormalization of the fitted grain boundary reflection coefficient can be identified for textured Ru.
	Address
	Corporate Author				Thesis
	Publisher	American Physical Society	Place of Publication	College Park, Md	Editor
	Language		Wos	000426787600001	Publication Date	2018-03-07
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2475-9953	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor		Times cited		Open Access
	Notes	; The authors acknowledge the support by the Fonds National de la Recherche Luxembourg (ATTRACT Grant No. 7556175). ;			Approved	Most recent IF: NA
	Call Number	UA @ lucian @ c:irua:149866UA @ admin @ c:irua:149866			Serial	4947
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	Author	van der Torren, A.J.H.; Liao, Z.; Xu, C.; Gauquelin, N.; Yin, C.; Aarts, J.; van der Molen, S.J.
	Title	Formation of a conducting LaAlO₃/SrTiO₃ interface studied by low-energy electron reflection during growth			Type	A1 Journal Article
	Year	2017	Publication	Physical Review Materials	Abbreviated Journal	Phys. Rev. Materials
	Volume	1	Issue	7	Pages	075001
	Keywords	A1 Journal Article; Electron Microscopy for Materials Science (EMAT) ;
	Abstract	The two-dimensional electron gas occurring between the band insulators SrTiO 3 and LaAlO 3 continues to attract considerable interest, due to the possibility of dynamic control over the carrier density, and the ensuing phenomena such as magnetism and superconductivity. The formation of this conducting interface is sensitive to the growth conditions, but despite numerous investigations, there are still questions about the details of the physics involved. In particular, not much is known about the electronic structure of the growing LaAlO 3 layer at the growth temperature (around 800 ◦ C) in oxygen (pressure around 5 × 10 −5 mbar), since analysis techniques at these conditions are not readily available. We developed a pulsed laser deposition system inside a low-energy electron microscope in order to study this issue. The setup allows for layer-by-layer growth control and in-situ measurements of the angle-dependent electron reflection intensity, which can be used as a fingerprint of the electronic structure of the surface layers during growth. By using different substrate terminations and growth conditions we observe two families of reflectivity maps, which we can connect either to samples with an AlO 2 -rich surface and a conducting interface; or to samples with a LaO-rich surface and an insulating interface. Our observations emphasize that substrate termination and stoichiometry determine the electronic structure of the growing layer, and thereby the conductance of the interface.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000418770200003	Publication Date	2017-12-06
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2475-9953	ISBN		Additional Links
	Impact Factor		Times cited	2	Open Access	Not_Open_Access
	Notes	Nederlandse Organisatie voor Wetenschappelijk Onderzoek; Fonds Wetenschappelijk Onderzoek, G.0044.13N ; European Cooperation in Science and Technology, MP 1308 ; We want to acknowledge Ruud Tromp, Daniel Gee- len, Johannes Jobst, Regina Dittmann, Gert Jan Koster, Guus Rijnders and Jo Verbeek for discussions and ad- vice and Ruud van Egmond and Marcel Hesselberth for technical assistance. This work was supported by the Netherlands Organization for Scientific Research (NWO) by means of an ”NWO Groot” grant and by the Leiden- Delft Consortium NanoFront. The work is part of the re- search programmes NWOnano and DESCO, which are fi- nanced by NWO. N.G. acknowledges funding through the GOA project “Solarpaint” of the University of Antwerp and from the FWO project G.0044.13N (Charge order- ing). The microscope used in this work was partly funded by the Hercules Fund from the Flemish Government. We would also like to acknowledge networking support by the COST Action MP 1308 (COST TO-BE).			Approved	Most recent IF: NA
	Call Number	EMAT @ emat @			Serial	4903
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