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	Author	Martin, É.; Gossuin, Y.; Bals, S.; Kavak, S.; Vuong, Q.L.
	Title	Monte Carlo simulations of the magnetic behaviour of iron oxide nanoparticle ensembles: taking size dispersion, particle anisotropy, and dipolar interactions into account			Type	A1 Journal article
	Year	2022	Publication	European physical journal : B : condensed matter and complex systems	Abbreviated Journal	Eur Phys J B
	Volume	95	Issue	12	Pages	201
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	In this work, the magnetic properties of superparamagnetic iron oxide nanoparticles (SPIONs) submitted to an external magnetic field are studied using a Metropolis algorithm. The influence on the M(B) curves of the size distribution of the nanoparticles, of uniaxial anisotropy, and of dipolar interaction between the cores are examined, as well as the influence of drying the samples under a zero or non-zero magnetic field. It is shown that the anisotropy impacts the shape of the magnetization curves, which then deviate from a pure Langevin behaviour, whereas the dipolar interaction has no influence on the curves at 300 K for small particles (with a radius of 3 nm). The fitting of the magnetization curves of particles with magnetic anisotropy to a Langevin model (including a size distribution of the particles) can then lead to erroneous values of the distribution parameters. The simulation results are qualitatively compared to experimental results obtained for iron oxide nanoparticles (with a 3.21 nm median radius).
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000901937400001	Publication Date	2022-12-21
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1434-6028	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	1.6	Times cited		Open Access	OpenAccess
	Notes	The authors would like to thank Sophie Laurent from the University of Mons for the access to the Dynamic Light Scattering equipment. Computational resources have been provided by the Consortium des Equipements de Calcul Intensif (C ´ ECI), funded by the ´ Fonds de la Recherche Scientifique de Belgique (F.R.S.- FNRS) under Grant No. 2.5020.11 and by the Walloon Region.			Approved	Most recent IF: 1.6
	Call Number	EMAT @ emat @c:irua:192706			Serial	7232
Permanent link to this record



	Author	Zeegers, M.T.; Kadu, A.; van Leeuwen, T.; Batenburg, K.J.
	Title	ADJUST : a dictionary-based joint reconstruction and unmixing method for spectral tomography			Type	A1 Journal article
	Year	2022	Publication	Inverse problems	Abbreviated Journal	Inverse Probl
	Volume	38	Issue	12	Pages	125002-125033
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	Advances in multi-spectral detectors are causing a paradigm shift in x-ray computed tomography (CT). Spectral information acquired from these detectors can be used to extract volumetric material composition maps of the object of interest. If the materials and their spectral responses are known a priori, the image reconstruction step is rather straightforward. If they are not known, however, the maps as well as the responses need to be estimated jointly. A conventional workflow in spectral CT involves performing volume reconstruction followed by material decomposition, or vice versa. However, these methods inherently suffer from the ill-posedness of the joint reconstruction problem. To resolve this issue, we propose 'A Dictionary-based Joint reconstruction and Unmixing method for Spectral Tomography' (ADJUST). Our formulation relies on forming a dictionary of spectral signatures of materials common in CT and prior knowledge of the number of materials present in an object. In particular, we decompose the spectral volume linearly in terms of spatial material maps, a spectral dictionary, and the indicator of materials for the dictionary elements. We propose a memory-efficient accelerated alternating proximal gradient method to find an approximate solution to the resulting bi-convex problem. From numerical demonstrations on several synthetic phantoms, we observe that ADJUST performs exceedingly well compared to other state-of-the-art methods. Additionally, we address the robustness of ADJUST against limited and noisy measurement patterns. The demonstration of the proposed approach on a spectral micro-CT dataset shows its potential for real-world applications. Code is available at https://github.com/mzeegers/ADJUST.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000868885200001	Publication Date	2022-09-20
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0266-5611	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	2.1	Times cited		Open Access	Not_Open_Access
	Notes				Approved	Most recent IF: 2.1
	Call Number	UA @ admin @ c:irua:191536			Serial	7280
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	Author	Bignoli, F.; Rashid, S.; Rossi, E.; Jaddi, S.; Djemia, P.; Terraneo, G.; Li Bassi, A.; Idrissi, H.; Pardoen, T.; Sebastiani, M.; Ghidelli, M.
	Title	Effect of annealing on mechanical properties and thermal stability of ZrCu/O nanocomposite amorphous films synthetized by pulsed laser deposition			Type	A1 Journal article
	Year	2022	Publication	Materials & design	Abbreviated Journal	Mater Design
	Volume	221	Issue		Pages	110972-10
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	Binary ZrCu nanocomposite amorphous films are synthetized by pulsed laser deposition (PLD) under vac-uum (2 x 10-3 Pa) and 10 Pa He pressure, leading to fully amorphous compact and nanogranular mor-phologies, respectively. Then, post-thermal annealing treatments are carried out to explore thermal stability and crystallization phenomena together with the evolution of mechanical properties. Compact films exhibit larger thermal stability with partial crystallization phenomena starting at 420 degrees C, still to be completed at 550 degrees C, while nanogranular films exhibit early-stage crystallization at 300 degrees C and com-pleted at 485 degrees C. The microstructural differences are related to a distinct evolution of mechanical
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000886072100004	Publication Date	2022-07-21
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0264-1275; 1873-4197	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	8.4	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 8.4
	Call Number	UA @ admin @ c:irua:192194			Serial	7299
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	Author	Birkholzer, Y.A.; Sotthewes, K.; Gauquelin, N.; Riekehr, L.; Jannis, D.; van der Minne, E.; Bu, Y.; Verbeeck, J.; Zandvliet, H.J.W.; Koster, G.; Rijnders, G.
	Title	High-strain-induced local modification of the electronic properties of VO₂ thin films			Type	A1 Journal article
	Year	2022	Publication	ACS applied electronic materials	Abbreviated Journal
	Volume	4	Issue	12	Pages	6020-6028
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	Vanadium dioxide (VO2) is a popular candidate for electronic and optical switching applications due to its well-known semiconductor-metal transition. Its study is notoriously challenging due to the interplay of long- and short-range elastic distortions, as well as the symmetry change and the electronic structure changes. The inherent coupling of lattice and electronic degrees of freedom opens the avenue toward mechanical actuation of single domains. In this work, we show that we can manipulate and monitor the reversible semiconductor-to-metal transition of VO2 while applying a controlled amount of mechanical pressure by a nanosized metallic probe using an atomic force microscope. At a critical pressure, we can reversibly actuate the phase transition with a large modulation of the conductivity. Direct tunneling through the VO2-metal contact is observed as the main charge carrier injection mechanism before and after the phase transition of VO2. The tunneling barrier is formed by a very thin but persistently insulating surface layer of the VO2. The necessary pressure to induce the transition decreases with temperature. In addition, we measured the phase coexistence line in a hitherto unexplored regime. Our study provides valuable information on pressure-induced electronic modifications of the VO2 properties, as well as on nanoscale metal-oxide contacts, which can help in the future design of oxide electronics.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000890974900001	Publication Date	2022-11-18
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2637-6113	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor		Times cited	2	Open Access	OpenAccess
	Notes	This work received financial support from the project Green ICT (grant number 400.17.607) of the research program NWA, which is financed by the Dutch Research Council (NWO), Research Foundation Flanders (FWO grant number G0F1320N), and the European Union’s Horizon 2020 research and innovation program within a contract for Integrating Activities for Advanced Communities (grant number 823717 − ESTEEM3). The K2 camera was funded through the Research Foundation Flanders (FWO-Hercules grant number G0H4316N – “Direct electron detector for soft matter TEM”).; esteem3reported; esteem3jra			Approved	Most recent IF: NA
	Call Number	UA @ admin @ c:irua:192712			Serial	7309
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	Author	Filez, M.; Feng, J.-Y.; Minjauw, M.M.; Solano, E.; Poonkottil, N.; Van Daele, M.; Ramachandran, R.K.; Li, C.; Bals, S.; Poelman, H.; Detavernier, C.; Dendooven, J.; Filez, M.; Minjauw, M.; Solano, E.; Poonkottil, N.; Li, C.; Bals, S.; Dendooven, J.
	Title	Shuffling atomic layer deposition gas sequences to modulate bimetallic thin films and nanoparticle properties			Type	A1 Journal article
	Year	2022	Publication	Chemistry of materials	Abbreviated Journal
	Volume		Issue		Pages
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	Atomic layer deposition (ALD) typically employs metal precursors and co-reactant pulses to deposit thin films in a layer-by-layer fashion. While conventional ABAB-type ALD sequences implement only two functionalities, namely, a metal source and ligand exchange agent, additional functionalities have emerged, including etching and reduction agents. Herein, we construct gas-phase sequences-coined as ALD+-with complex-ities reaching beyond the classic ABAB-type ALD by freely combining multiple functionalities within irregular pulse schemes, e.g., ABCADC. The possibilities of such combinations are explored as a smart strategy to tailor bimetallic thin films and nanoparticle (NP) properties. By doing so, we demonstrate that bimetallic thin films can be tailored with target thickness and through the full compositional range, while the morphology can be flexibly modulated from thin films to NPs by shuI 1ing the pulse sequence. These complex pulse schemes are expected to be broadly applicable but are here explored for Pd-Ru bimetallic thin films and NPs.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000823205700001	Publication Date	2022-06-29
	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
	Impact Factor		Times cited	2	Open Access	OpenAccess
	Notes	This research was funded by the Research Foundation, Flanders (FWO) , and the Special Research Fund BOF of Ghent University (GOA 01G01019) . M.F. and M.M.M. acknowledge the FWO for a postdoctoral research fellowship (1280621N) . N.P. acknowledges the European Union's Horizon 2020 research and innovation program under the Marie Skiodowska-Curie grant agreement no. 765378. For the GISAXS measurements, the author s received funding from the European Community's Transnational Access Program CALIPSOplus. E.S. acknowledges the Spanish project RTI2018-093996-B-C32 MICINN/FEDER funds. Air Liquide is acknowledged for supporting this research. The authors acknowledge SOLEIL for the provision of synchrotron radiation facilities and would like to thank Dr. Alessandro Coati for assistance in using beamline SiXS. The GIWAXS experiments were performed at NCD-SWEET beamline at ALBA Synchrotron with the collaboration of ALBA staff .			Approved	no
	Call Number	UA @ admin @ c:irua:189541			Serial	8928
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	Author	Vanschoenwinkel, J.; Vancauteren, M.; Van Passel, S.
	Title	How do western European farms behave and respond to climate change? A simultaneous irrigation-crop decision model			Type	A1 Journal article
	Year	2022	Publication	Climate change economics	Abbreviated Journal
	Volume	13	Issue	4	Pages	2250009-2250038
	Keywords	A1 Journal article; Economics; Engineering Management (ENM)
	Abstract	Most farm adaptations are reactive actions that run the risk of locking farm systems into suboptimal long-term trajectories. This is especially the case with regard to water management as water scarcity will be aggravated by climate change. This paper looks into farm irrigation choices in combination with crop choices because a proper crop choice has the potential to reduce water requirements. It proposes an extended Ricardian model to capture multiple adaptation decisions explicitly. The new simultaneous irrigation-crop farm decision model uses spatially detailed farm-level data of over 18,000 European farms on irrigation and seven different crop choices. The analysis shows that larger farmers and farmers in less water-scarce regions that use irrigation are more sensitive to temperature increases than rain-fed agriculture. This might be explained by the fact that these farmers do not experience the real cost of water scarcity because of which they take less efficient decisions.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000791485900001	Publication Date	2022-03-09
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2010-0086	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor		Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: NA
	Call Number	UA @ admin @ c:irua:188680			Serial	7359
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	Author	Bjørnåvold, A.; David, M.; Bohan, D.A.; Gibert, C.; Rousselle, J.-M.; Van Passel, S.
	Title	Why does France not meet its pesticide reduction targets? Farmers' socio-economic trade-offs when adopting agro-ecological practices			Type	A1 Journal article
	Year	2022	Publication	Ecological Economics	Abbreviated Journal	Ecol Econ
	Volume	198	Issue		Pages	107440-28
	Keywords	A1 Journal article; Economics; Engineering Management (ENM)
	Abstract	Despite substantial policy efforts made by the French government to reduce dependence on pesticides, farming practices are only changing slowly. This paper analyses the socio-economic trade-offs that 110 farmers are currently facing in the transition to agro-ecological practices. A mixed-method approach – a quantitative discrete choice experiment (DCE) and qualitative interviews – was set up to understand these farmers' motivations and perspectives, and how policy can improve to accompany them on the road to low chemical input farming. Results of the DCE indicate that the majority of the farmers in our sample are keen to change practices but are at a loss as to how this can be done, as a number of preferences for this transition came out as inconclusive. Qualitative interviews with a representative sample of the farmers that took part in the DCE complemented this result by illustrating a deep uncertainty for the future and a disconnect felt between authorities and themselves as a group. We argue that this uncertainty contributed to a lack of clear-cut solutions established through the DCE. The indepth discussions with farmers illustrated the wish for concrete and local policy measures based on farmers' networks and peer support.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000802083900003	Publication Date	2022-05-07
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0921-8009; 1873-6106	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	7	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 7
	Call Number	UA @ admin @ c:irua:188764			Serial	7375
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	Author	Wang, J.; Van Pottelberge, R.; Zhao, W.-S.; Peeters, F.M.
	Title	Coulomb impurity on a Dice lattice : atomic collapse and bound states			Type	A1 Journal article
	Year	2022	Publication	Physical review B	Abbreviated Journal	Phys Rev B
	Volume	105	Issue	3	Pages	035427
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The modification of the quantum states in a Dice lattice due to a Coulomb impurity are investigated. The energy-band structure of a pristine Dice lattice consists of a Dirac cone and a flat band at the Dirac point. We use the tight-binding formalism and find that the flat band states transform into a set of discrete bound states whose electron density is localized on a ring around the impurity mainly on two of the three sublattices. Its energy is proportional to the strength of the Coulomb impurity. Beyond a critical strength of the Coulomb potential atomic collapse states appear that have some similarity with those found in graphene with the difference that the flat band states contribute with an additional ringlike electron density that is spatially decoupled from the atomic collapse part. At large value of the strength of the Coulomb impurity the flat band bound states anticross with the atomic collapse states.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000749375200002	Publication Date	2022-01-28
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2469-9969; 2469-9950	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.7	Times cited	3	Open Access	Not_Open_Access
	Notes				Approved	Most recent IF: 3.7
	Call Number	UA @ admin @ c:irua:186387			Serial	6977
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	Author	Yu, Y.; Chen, X.; Liu, X.; Li, J.; Sanyal, B.; Kong, X.; Peeters, F.M.; Li, L.
	Title	Ferromagnetism with in-plane magnetization, Dirac spin-gapless semiconducting properties, and tunable topological states in two-dimensional rare-earth metal dinitrides			Type	A1 Journal article
	Year	2022	Publication	Physical review B	Abbreviated Journal	Phys Rev B
	Volume	105	Issue	2	Pages	024407
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Since the successful synthesis of bulk single crystals MoN2 and ReN2, which have a layered structure, transition-metal dinitrides have attracted considerable attention in recent years. Here, we focus on rare-earth metal (Rem) elements, and propose seven stable Rem dinitride monolayers with a 1T structure, namely, 1T-RemN2. We use first-principles calculations, and find that these monolayers have a ferromagnetic ground state with in-plane magnetization. Without spin-orbit coupling (SOC), the band structures are spin-polarized with Dirac points at the Fermi level. Remarkably, the 1T-LuN2 monolayer exhibits an isotropic magnetocrystalline anisotropy energy in the xy plane with in-plane magnetization, indicating easy tunability of the magnetization direction. When rotating the magnetization vector in the xy plane, we propose a model that accurately describes the variation of the SOC band gap and the two possible topological states (Weyl-like semimetal and Chern insulator states) whose properties are tunable. The Weyl-like semimetal state is a critical point between the two Chern insulator states with opposite sign of the Chern numbers (+/- 1). The nontrivial band gap (up to 60.3 meV) and the Weyl-like semimetal state are promising for applications in spintronic devices.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000742384700001	Publication Date	2022-01-06
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2469-9969; 2469-9950	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.7	Times cited	13	Open Access	Not_Open_Access: Available from 06.07.2202
	Notes				Approved	Most recent IF: 3.7
	Call Number	UA @ admin @ c:irua:186514			Serial	6991
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	Author	Yayak, Y.O.; Sozen, Y.; Tan, F.; Gungen, D.; Gao, Q.; Kang, J.; Yagmurcukardes, M.; Sahin, H.
	Title	First-principles investigation of structural, Raman and electronic characteristics of single layer Ge3N4			Type	A1 Journal article
	Year	2022	Publication	Applied surface science	Abbreviated Journal	Appl Surf Sci
	Volume	572	Issue		Pages	151361
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	By means of density functional theory-based first-principle calculations, the structural, vibrational and electronic properties of single-layer Ge3N4 are investigated. Structural optimizations and phonon band dispersions reveal that single-layer ultrathin form of Ge3N4 possesses a dynamically stable buckled structure with large hexagonal holes. Predicted Raman spectrum of single-layer Ge3N4 indicates that the buckled holey structure of the material exhibits distinctive vibrational features. Electronic band dispersion calculations indicate the indirect band gap semiconducting nature of single-layer Ge3N4. It is also proposed that single-layer Ge3N4 forms type-II vertical heterostructures with various planar and puckered 2D materials except for single-layer GeSe which gives rise to a type-I band alignment. Moreover, the electronic properties of single-layer Ge3N4 are investigated under applied external in-plane strain. It is shown that while the indirect gap behavior of Ge3N4 is unchanged by the applied strain, the energy band gap increases (decreases) with tensile (compressive) strain.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000723664000006	Publication Date	2021-10-01
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0169-4332	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	6.7	Times cited		Open Access	Not_Open_Access
	Notes				Approved	Most recent IF: 6.7
	Call Number	UA @ admin @ c:irua:184752			Serial	6993
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	Author	Hassani, H.; Partoens, B.; Bousquet, E.; Ghosez, P.
	Title	First-principles study of lattice dynamical properties of the room-temperature P2₁/n and ground-state P2₁/c phases of WO₃			Type	A1 Journal article
	Year	2022	Publication	Physical review B	Abbreviated Journal	Phys Rev B
	Volume	105	Issue	1	Pages	014107
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Using first-principles density functional theory, we investigate the dynamical properties of the roomtemperature P21/n and ground-state P21/c phases of WO3. As a preliminary step, we assess the validity of various standard and hybrid functionals, concluding that the best description is achieved with the B1-WC hybrid functional while a reliable description can also be provided using the standard LDA functional. We also carefully rediscuss the structure and energetics of all experimentally observed and a few hypothetical metastable phases in order to provide deeper insight into the unusual sequence of phase transition of WO3 with temperature. Then, we provide a comprehensive theoretical study of the lattice dynamical properties of the P21/n and P21/c phases, reporting zone-center phonons, infrared and Raman spectra, as well as the full phonon dispersion curves, which attest to the dynamical stability of both phases. We carefully discuss the spectra, explaining the physical origin of their main features and evolution from one phase to another. We reveal a systematic connection between the dynamical and structural properties of WO3, highlighting that the number of peaks in the high-frequency range of the Raman spectrum appears as a fingerprint of the number of antipolar distortions that are present in the structure and a practical way to discriminate between the different phases.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000747398100004	Publication Date	2022-01-24
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2469-9969; 2469-9950	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.7	Times cited	5	Open Access	Not_Open_Access
	Notes				Approved	Most recent IF: 3.7
	Call Number	UA @ admin @ c:irua:186388			Serial	6994
Permanent link to this record



	Author	Pandey, T.; Peeters, F.M.; Milošević, M.V.
	Title	Pivotal role of magnetic ordering and strain in lattice thermal conductivity of chromium-trihalide monolayers			Type	A1 Journal article
	Year	2022	Publication	2D materials	Abbreviated Journal	2D Mater
	Volume	9	Issue	1	Pages	015034
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Understanding the coupling between spin and phonons is critical for controlling the lattice thermal conductivity (kappa ( l )) in magnetic materials, as we demonstrate here for CrX3 (X = Br and I) monolayers. We show that these compounds exhibit large spin-phonon coupling (SPC), dominated by out-of-plane vibrations of Cr atoms, resulting in significantly different phonon dispersions in ferromagnetic (FM) and paramagnetic (PM) phases. Lattice thermal conductivity calculations provide additional evidence for strong SPC, where particularly large kappa ( l ) is found for the FM phase. Most strikingly, PM and FM phases exhibit radically different behavior with tensile strain, where kappa ( l ) increases with strain for the PM phase, and strongly decreases for the FM phase-as we explain through analysis of phonon lifetimes and scattering rates. Taken all together, we uncover the high significance of SPC on the phonon transport in CrX3 monolayers, a result extendable to other 2D magnetic materials, that will be useful in further design of thermal spin devices.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000735170300001	Publication Date	2021-12-13
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2053-1583	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	5.5	Times cited	2	Open Access	Not_Open_Access
	Notes				Approved	Most recent IF: 5.5
	Call Number	UA @ admin @ c:irua:184642			Serial	7010
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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	Menezes, R.M.; Šabani, D.; Bacaksiz, C.; de Souza Silva, C.C.; Milošević, M.V.
	Title	Tailoring high-frequency magnonics in monolayer chromium trihalides			Type	A1 Journal article
	Year	2022	Publication	2D materials	Abbreviated Journal	2D Mater
	Volume	9	Issue	2	Pages	025021
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Monolayer chromium-trihalides, the archetypal two-dimensional (2D) magnetic materials, are readily suggested as a promising platform for high-frequency magnonics. Here we detail the spin-wave properties of monolayer CrBr<sub>3</sub>and CrI<sub>3</sub>, using spin-dynamics simulations parametrized from the first principles. We reveal that spin-wave dispersion can be tuned in a broad range of frequencies by strain, paving the way towards flexo-magnonic applications. We further show that ever-present halide vacancies in these monolayers host sufficiently strong Dzyaloshinskii-Moriya interaction to scatter spin-waves, which promotes design of spin-wave guides by defect engineering. Finally we discuss the spectra of spin-waves propagating across a moiré-periodic modulation of magnetic parameters in a van der Waals heterobilayer, and show that the nanoscale moiré periodicities in such samples are ideal for realization of a magnonic crystal in the terahertz frequency range. Recalling the additional tunability of magnetic 2D materials by electronic gating, our results situate these systems among the front-runners for prospective high-frequency magnonic applications.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000771735500001	Publication Date	2022-04-01
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2053-1583	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	5.5	Times cited		Open Access	OpenAccess
	Notes	Fundação de Amparo à Ciência e Tecnologia do Estado de Pernambuco; Special Research Funds of the University of Antwerp; Conselho Nacional de Desenvolvimento Científico e Tecnológico; Fonds Wetenschappelijk Onderzoek; Coordenação de Aperfeiçoamento de Pessoal de Nível Superior;			Approved	Most recent IF: 5.5
	Call Number	CMT @ cmt @c:irua:187125			Serial	7048
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	Author	Zhang, H.Y.; Xiao, Y.M.; N. Li, Q.; Ding, L.; Van Duppen, B.; Xu, W.; Peeters, F.M.
	Title	Anisotropic and tunable optical conductivity of a two-dimensional semi-Dirac system in the presence of elliptically polarized radiation			Type	A1 Journal article
	Year	2022	Publication	Physical review B	Abbreviated Journal	Phys Rev B
	Volume	105	Issue	11	Pages	115423-115429
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	We investigate the effect of ellipticity ratio of the polarized radiation field on optoelectronic properties of a two-dimensional (2D) semi-Dirac (SD) system. The optical conductivity is calculated within the energy balance equation approach derived from the semiclassical Boltzmann equation. We find that there exists the anisotropic optical absorption induced via both the intra-and interband electronic transition channels in the perpendicular xx and yy directions. Furthermore, we examine the effects of the ellipticity ratio, the temperature, the carrier density, and the band-gap parameter on the optical conductivity of the 2D SD system placed in transverse and vertical directions, respectively. It is shown that the ellipticity ratio, temperature, carrier density, and band-gap parameter can play the important roles in tuning the strength, peak position, and shape of the optical conductivity spectrum. The results obtained from this study indicate that the 2D SD system can be a promising anisotropic and tunable optical and optoelectronic material for applications in innovative 2D optical and optoelectronic devices, which are active in the infrared and terahertz bandwidths.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000802810700002	Publication Date	2022-03-22
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2469-9969; 2469-9950	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.7	Times cited	3	Open Access	OpenAccess
	Notes				Approved	Most recent IF: 3.7
	Call Number	UA @ admin @ c:irua:188660			Serial	7125
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	Author	Yagmurcukardes, N.; Bayram, A.; Aydin, H.; Yagmurcukardes, M.; Acikbas, Y.; Peeters, F.M.; Celebi, C.
	Title	Anisotropic etching of CVD grown graphene for ammonia sensing			Type	A1 Journal article
	Year	2022	Publication	IEEE sensors journal	Abbreviated Journal	Ieee Sens J
	Volume	22	Issue	5	Pages	3888-3895
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Bare chemical vapor deposition (CVD) grown graphene (GRP) was anisotropically etched with various etching parameters. The morphological and structural characterizations were carried out by optical microscopy and the vibrational properties substrates were obtained by Raman spectroscopy. The ammonia adsorption and desorption behavior of graphene-based sensors were recorded via quartz crystal microbalance (QCM) measurements at room temperature. The etched samples for ambient NH3 exhibited nearly 35% improvement and showed high resistance to humidity molecules when compared to bare graphene. Besides exhibiting promising sensitivity to NH3 molecules, the etched graphene-based sensors were less affected by humidity. The experimental results were collaborated by Density Functional Theory (DFT) calculations and it was shown that while water molecules fragmented into H and O, NH3 interacts weakly with EGPR2 sample which reveals the enhanced sensing ability of EGPR2. Apparently, it would be more suitable to use EGRP2 in sensing applications due to its sensitivity to NH3 molecules, its stability, and its resistance to H2O molecules in humid ambient.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000766276000010	Publication Date	2022-01-24
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1530-437x; 1558-1748	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.3	Times cited	4	Open Access	Not_Open_Access
	Notes				Approved	Most recent IF: 4.3
	Call Number	UA @ admin @ c:irua:187257			Serial	7126
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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	4	Open Access	OpenAccess
	Notes				Approved	Most recent IF: 3.4
	Call Number	UA @ admin @ c:irua:189498			Serial	7130
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	Author	Shafiei, M.; Fazileh, F.; Peeters, F.M.; Milošević, M.V.
	Title	Controlling the hybridization gap and transport in a thin-film topological insulator : effect of strain, and electric and magnetic field			Type	A1 Journal article
	Year	2022	Publication	Physical review B	Abbreviated Journal	Phys Rev B
	Volume	106	Issue	3	Pages	035119-7
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	In a thin-film topological insulator (TI), the edge states on two surfaces may couple by quantum tunneling, opening a gap known as the hybridization gap. Controlling the hybridization gap and transport has a variety of potential uses in photodetection and energy-harvesting applications. In this paper, we report the effect of strain, and electric and magnetic field, on the hybridization gap and transport in a thin Bi2Se3 film, investigated within the tight-binding theoretical framework. We demonstrate that vertical compression decreases the hybridization gap, as does tensile in-plane strain. Applying an electric field breaks the inversion symmetry and leads to a Rashba-like spin splitting proportional to the electric field, hence closing and reopening the gap. The influence of a magnetic field on thin-film TI is also discussed, starting from the role of an out-of-plane magnetic field on quantum Hall states. We further demonstrate that the hybridization gap can be controlled by an in-plane magnetic field, and that by applying a sufficiently strong field a quantum phase transition from an insulator to a semimetal can be achieved.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000832277500001	Publication Date	2022-07-13
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2469-9969; 2469-9950	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.7	Times cited	7	Open Access	Not_Open_Access
	Notes				Approved	Most recent IF: 3.7
	Call Number	UA @ admin @ c:irua:189515			Serial	7140
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	Author	Dobrota, A.S.; Vlahovic, J.; V. Skorodumova, N.; Pasti, I.A.
	Title	First-principles analysis of aluminium interaction with nitrogen-doped graphene nanoribbons – from adatom bonding to various			Type	A1 Journal article
	Year	2022	Publication	Materials Today Communications	Abbreviated Journal
	Volume	31	Issue		Pages	103388-10
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Enhancing aluminium interaction with graphene-based materials is of crucial importance for the development of Al-storage materials and novel functional materials via atomically precise doping. Here, DFT calculations are employed to investigate Al interactions with non-doped and N-doped graphene nanoribbons (GNRs) and address the impact of the edge sites and N-containing defects on the material's reactivity towards Al. The presence of edges does not influence the energetics of Al adsorption significantly (compared to pristine graphene sheet). On the other hand, N-doping of graphene nanoribbons is found to affect the adsorption energy of Al to an extent that strongly depends on the type of N-containing defect. The introduction of edge-NO group and doping with in -plane pyridinic N result in Al adsorption nearly twice as strong as on pristine graphene. Moreover, double n-type doping via N and Al significantly alters the electronic structure of Al,N-containing GNRs. Our results suggest that selectively doped GNRs with pyridinic N can have enhanced Al-storage capacity and could be potentially used for selective Al electrosorption and removal. On the other hand, Al,N-containing GNRs with pyridinic N could also be used in resistive sensors for mechanical deformation. Namely, strain along the longitudinal axis of these dual doped GNRs does not affect the binding of Al but tunes the bandgap and causes more than 700-fold change in the conductivity. Thus, careful defect engineering and selective doping of GNRs with N (and Al) could lead to novel multifunctional materials with exceptional properties. [GRAPHICS]
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000820987400002	Publication Date	2022-03-15
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2352-4928	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor		Times cited		Open Access	Not_Open_Access
	Notes				Approved	Most recent IF: NA
	Call Number	UA @ admin @ c:irua:189563			Serial	7163
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	Author	Demirkol, Ö.; Sevik, C.; Demiroğlu, I.
	Title	First principles assessment of the phase stability and transition mechanisms of designated crystal structures of pristine and Janus transition metal dichalcogenides			Type	A1 Journal article
	Year	2022	Publication	Physical chemistry, chemical physics	Abbreviated Journal	Phys Chem Chem Phys
	Volume	24	Issue	12	Pages	7430-7441
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Two-dimensional Transition Metal Dichalcogenides (TMDs) possessing extraordinary physical properties at reduced dimensionality have attracted interest due to their promise in electronic and optical device applications. However, TMD monolayers can show a broad range of different properties depending on their crystal phase; for example, H phases are usually semiconductors, while the T phases are metallic. Thus, controlling phase transitions has become critical for device applications. In this study, the energetically low-lying crystal structures of pristine and Janus TMDs are investigated by using ab initio Nudged Elastic Band and molecular dynamics simulations to provide a general explanation for their phase stability and transition properties. Across all materials investigated, the T phase is found to be the least stable and the H phase is the most stable except for WTe2, while the T' and T '' phases change places according to the TMD material. The transition energy barriers are found to be large enough to hint that even the higher energy phases are unlikely to undergo a phase transition to a more stable phase if they can be achieved except for the least stable T phase, which has zero barrier towards the T ' phase. Indeed, in molecular dynamics simulations the thermodynamically least stable T phase transformed into the T ' phase spontaneously while in general no other phase transition was observed up to 2100 K for the other three phases. Thus, the examined T ', T '' and H phases were shown to be mostly stable and do not readily transform into another phase. Furthermore, so-called mixed phase calculations considered in our study explain the experimentally observed lateral hybrid structures and point out that the coexistence of different phases is strongly stable against phase transitions. Indeed, stable complex structures such as metal-semiconductor-metal architectures, which have immense potential to be used in future device applications, are also possible based on our investigation.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000766791000001	Publication Date	2022-02-23
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1463-9076; 1463-9084	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.3	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 3.3
	Call Number	UA @ admin @ c:irua:187184			Serial	7164
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	Author	Mirzakhani, M.; da Costa, D.R.; Peeters, F.M.
	Title	Isolated and hybrid bilayer graphene quantum rings			Type	A1 Journal article
	Year	2022	Publication	Physical review B	Abbreviated Journal	Phys Rev B
	Volume	105	Issue	11	Pages	115430-11
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Using the continuum model, we investigate the electronic properties of two types of bilayer graphene (BLG) quantum ring (QR) geometries: (i) An isolated BLG QR and (ii) a monolayer graphene (MLG) with a QR put on top of an infinite graphene sheet (hybrid BLG QR). Solving the Dirac-Weyl equation in the presence of a perpendicular magnetic field and applying the infinite mass boundary condition at the ring boundaries, we obtain analytical results for the energy levels and corresponding wave spinors for both structures. In the case of isolated BLG QR, we observe a sizable and magnetically tunable band gap which agrees with the tight-binding transport simulations. Our analytical results also show the intervalley symmetry EeK (m) = ???EK??? h (m) between the electron (e) and the hole (h) states (m is the angular momentum quantum number) for the energy spectrum of the isolated BLG QR. The presence of interface boundary in a hybrid BLG QR modifies drastically the energy levels as compared with that of an isolated BLG QR. Its energy levels are tunable from MLG dot to isolated BLG QR and to MLG Landau energy levels as the magnetic field is varied. Our predictions can be verified experimentally using different techniques such as by magnetotransport measurements.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000801209300006	Publication Date	2022-03-28
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2469-9969; 2469-9950	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.7	Times cited	4	Open Access	OpenAccess
	Notes				Approved	Most recent IF: 3.7
	Call Number	UA @ admin @ c:irua:188703			Serial	7175
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	Author	Moura, V.N.; Dantas, D.S.; Farias, G.A.; Chaves, A.; Milošević, M.V.
	Title	Latent superconductivity at parallel interfaces in a superlattice dominated by another collective quantum phase			Type	A1 Journal article
	Year	2022	Publication	Physical review B	Abbreviated Journal	Phys Rev B
	Volume	106	Issue	1	Pages	014516-10
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	We theoretically examine behavior of superconductivity at parallel interfaces separating the domains of another dominant collective excitation, such as charge density waves or spin density waves. Due to their competitive coupling in a two-component Ginzburg-Landau model, suppression of the dominant order parameter at the interfacial planes allows for nucleation of the (hidden) superconducting order parameter at those planes. In such a case, we demonstrate how the number of the parallel interfacial planes and the distance between them are linked to the number and the size of the emerging superconducting gaps in the system, as well as the versatility and temperature evolution of the possible superconducting phases. These findings bear relevance to a broad selection of known layered superconducting materials, as well as to further design of artificial (e.g., oxide) superlattices, where the interplay between competing order parameters paves the way towards otherwise unattainable superconducting states, some with enhanced superconducting critical temperature.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000834346000004	Publication Date	2022-07-22
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2469-9969; 2469-9950	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	3.7	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 3.7
	Call Number	UA @ admin @ c:irua:189520			Serial	7179
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	Author	Vizarim, N.P.; Souza, J.C.B.; Reichhardt, C.J.O.; Reichhardt, C.; Milošević, M.V.; Venegas, P.A.
	Title	Soliton motion in skyrmion chains : stabilization and guidance by nanoengineered pinning			Type	A1 Journal article
	Year	2022	Publication	Physical review B	Abbreviated Journal	Phys Rev B
	Volume	105	Issue	22	Pages	224409-224412
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Using a particle-based model we examine the depinning motion of solitons in skyrmion chains in quasi -onedimensional (1D) and two-dimensional (2D) systems containing embedded 1D interfaces. The solitons take the form of a particle or hole in a commensurate chain of skyrmions. Under an applied drive, just above a critical depinning threshold, the soliton moves with a skyrmion Hall angle of zero. For higher drives, the entire chain depins, and in a 2D system we observe that both the solitons and chain move at zero skyrmion Hall angle and then transition to a finite skyrmion Hall angle as the drive increases. In a 2D system with a 1D interface that is at an angle to the driving direction, there can be a reversal of the sign of the skyrmion Hall angle from positive to negative. Our results suggest that solitons in skyrmion systems could be used as information carriers in racetrack geometries that would avoid the drawbacks of finite skyrmion Hall angles. The soliton states become mobile at significantly lower drives than the depinning transition of the skyrmion chains themselves.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000823038900004	Publication Date	2022-06-16
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2469-9969; 2469-9950	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.7	Times cited	2	Open Access	OpenAccess
	Notes				Approved	Most recent IF: 3.7
	Call Number	UA @ admin @ c:irua:189671			Serial	7209
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	Author	Cunha, S.M.; da Costa, D.R.; Pereira, J.M., Jr.; Costa Filho, R.N.; Van Duppen, B.; Peeters, F.M.
	Title	Tunneling properties in α-T₃ lattices : effects of symmetry-breaking terms			Type	A1 Journal article
	Year	2022	Publication	Physical review B	Abbreviated Journal	Phys Rev B
	Volume	105	Issue	16	Pages	165402-165414
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The alpha-T3 lattice model interpolates a honeycomb (graphene-like) lattice and a T3 (also known as dice) lattice via the parameter alpha. These lattices are made up of three atoms per unit cell. This gives rise to an additional dispersionless flat band touching the conduction and valence bands. Electrons in this model are analogous to Dirac fermions with an enlarged pseudospin, which provides unusual tunneling features like omnidirectional Klein tunneling, also called super-Klein tunneling (SKT). However, it is unknown how small deviations in the equivalence between the atomic sites, i.e., variations in the alpha parameter, and the number of tunnel barriers changes the transmission properties. Moreover, it is interesting to learn how tunneling occurs through regions where the energy spectrum changes from linear with a middle flat band to a hyperbolic dispersion. In this paper we investigate these properties, its dependence on the number of square barriers and the alpha parameter for either gapped and gapless cases. Furthermore, we compare these results to the case where electrons tunnel from a region with linear dispersion to a region with a bandgap. In the latter case, contrary to tunneling through a potential barrier, the SKT is no longer observed. Finally, we find specific cases where transmission is allowed due to a symmetry breaking of sublattice equivalence.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000805195200001	Publication Date	2022-04-01
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2469-9969; 2469-9950	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.7	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 3.7
	Call Number	UA @ admin @ c:irua:188614			Serial	7222
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	Author	Yu, Y.; Xie, X.; Liu, X.; Li, J.; Peeters, F.M.; Li, L.
	Title	Two-dimensional semimetal states in transition metal trichlorides : a first-principles study			Type	A1 Journal article
	Year	2022	Publication	Applied physics letters	Abbreviated Journal	Appl Phys Lett
	Volume	121	Issue	11	Pages	112405-112407
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The two-dimensional (2D) transition metal trihalide (TMX3, X = Cl, Br, I) family has attracted considerable attention in recent years due to the realization of CrCl3, CrBr3, and CrI3 monolayers. Up to now, the main focus of the theoretically predicted TMX3 monolayers has been on the Chern insulator states, which can realize the quantum anomalous Hall effect. Here, using first-principles calculations, we theoretically demonstrate that the stable OsCl3 monolayer has a ferromagnetic ground state and a spin-polarized Dirac point without spin-orbit coupling (SOC), which disappears in the band structure of a Janus OsBr1.5Cl1.5 monolayer. We find that OsCl3 exhibits in-plane magnetization when SOC is included. By manipulating the magnetization direction along the C-2 symmetry axis of the OsCl3 structure, a gapless half-Dirac semimetal state with SOC can be achieved, which is different from the gapped Chern insulator state. Both semimetal states of OsCl3 monolayer without and with SOC exhibit a linear half-Dirac point (twofold degenerate) with high Fermi velocities. The achievement of the 2D semimetal state with SOC is expected to be found in other TMX3 monolayers, and we confirm it in a TiCl3 monolayer. This provides a different perspective to study the band structure with SOC of the 2D TMX3 family.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000863219400003	Publication Date	2022-09-15
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0003-6951; 1077-3118	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	4	Times cited	4	Open Access	OpenAccess
	Notes				Approved	Most recent IF: 4
	Call Number	UA @ admin @ c:irua:191541			Serial	7223
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	Author	Bellizotti Souza, J.C.; Vizarim, N.P.; Reichhardt, C.J.O.; Reichhardt, C.; Venegas, P.A.
	Title	Clogging, diode and collective effects of skyrmions in funnel geometries			Type	A1 Journal article
	Year	2022	Publication	New journal of physics	Abbreviated Journal	New J Phys
	Volume	24	Issue	10	Pages	103030-14
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Using a particle-based model, we examine the collective dynamics of skyrmions interacting with a funnel potential under dc driving as the skyrmion density and relative strength of the Magnus and damping terms are varied. For driving in the easy direction, we find that increasing the skyrmion density reduces the average skyrmion velocity due to jamming of skyrmions near the funnel opening, while the Magnus force causes skyrmions to accumulate on one side of the funnel array. For driving in the hard direction, there is a critical skyrmion density below which the skyrmions become trapped. Above this critical value, a clogging effect appears with multiple depinning and repinning states where the skyrmions can rearrange into different clogged configurations, while at higher drives, the velocity-force curves become continuous. When skyrmions pile up near the funnel opening, the effective size of the opening is reduced and the passage of other skyrmions is blocked by the repulsive skyrmion-skyrmion interactions. We observe a strong diode effect in which the critical depinning force is higher and the velocity response is smaller for hard direction driving. As the ratio of Magnus force to dissipative term is varied, the skyrmion velocity varies in a non-linear and non-monotonic way due to the pile up of skyrmions on one side of the funnels. At high Magnus forces, the clogging effect for hard direction driving is diminished.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000873333400001	Publication Date	2022-10-04
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1367-2630	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.3	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 3.3
	Call Number	UA @ admin @ c:irua:192178			Serial	7287
Permanent link to this record



	Author	Gurel, T.; Altunay, Y.A.; Bulut, P.; Yildirim, S.; Sevik, C.
	Title	Comprehensive investigation of the extremely low lattice thermal conductivity and thermoelectric properties of BaIn₂Te₄			Type	A1 Journal article
	Year	2022	Publication	Physical review B	Abbreviated Journal	Phys Rev B
	Volume	106	Issue	19	Pages	195204-195210
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Recently, an extremely low lattice thermal conductivity value has been reported for the alkali-based telluride material BaIn2Te4. The value is comparable with low-thermal conductivity metal chalcogenides, and the glass limit is highly intriguing. Therefore, to shed light on this issue, we performed first-principles phonon thermal transport calculations. We predicted highly anisotropic lattice thermal conductivity along different directions via the solution of the linearized phonon Boltzmann transport equation. More importantly, we determined several different factors as the main sources of the predicted ultralow lattice thermal conductivity of this crystal, such as the strong interactions between low-frequency optical phonons and acoustic phonons, small phonon group velocities, and lattice anharmonicity indicated by large negative mode Gruneisen parameters. Along with thermal transport calculations, we also investigated the electronic transport properties by accurately calculating the scattering mechanisms, namely the acoustic deformation potential, ionized impurity, and polar optical scatterings. The inclusion of spin-orbit coupling (SOC) for electronic structure is found to strongly affect the p-type Seebeck coefficients. Finally, we calculated the thermoelectric properties accurately, and the optimal ZT value of p-type doping, which originated from high Seebeck coefficients, was predicted to exceed unity after 700 K and have a direction averaged value of 1.63 (1.76 in the y-direction) at 1000 K around 2 x 1020 cm-3 hole concentration. For n-type doping, a ZT around 3.2 x 1019 cm-3 concentration was predicted to be a direction-averaged value of 1.40 (1.76 in the z-direction) at 1000 K, mostly originating from its high electron mobility. With the experimental evidence of high thermal stability, we showed that the BaIn2Te4 compound has the potential to be a promising mid- to high-temperature thermoelectric material for both p-type and n-type systems with appropriate doping.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000918954800001	Publication Date	2022-11-21
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2469-9969; 2469-9950	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.7	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 3.7
	Call Number	UA @ admin @ c:irua:194384			Serial	7290
Permanent link to this record



	Author	Lazarevic, N.; Baum, A.; Milosavljevic, A.; Peis, L.; Stumberger, R.; Bekaert, J.; Solajic, A.; Pesic, J.; Wang, A.; Scepanovic, M.; Abeykoon, A.M.M.; Milošević, M.V.; Petrovic, C.; Popovic, Z.V.; Hackl, R.
	Title	Evolution of lattice, spin, and charge properties across the phase diagram of Fe_1-xS_x			Type	A1 Journal article
	Year	2022	Publication	Physical review B	Abbreviated Journal	Phys Rev B
	Volume	106	Issue	9	Pages	094510-94519
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	A Raman scattering study covering the entire substitution range of the FeSe1-xSx solid solution is presented. Data were taken as a function of sulfur concentration x for 0 <= x <= 1, of temperature and of scattering symmetry. All types of excitations including phonons, spins, and charges are analyzed in detail. It is observed that the energy and width of the iron-related B-1g phonon mode vary continuously across the entire range of sulfur substitution. The A(1g) chalcogenide mode disappears above x = 0.23 and reappears at a much higher energy for x = 0.69. In a similar way the spectral features appearing at finite doping in A(1g) symmetry vary discontinuously. The magnetic excitation centered at approximately 500 cm(-1) disappears above x = 0.23 where the A(1g) lattice excitations exhibit a discontinuous change in energy. The low-energy mode associated with fluctuations displays maximal intensity at the nematostructural transition and thus tracks the phase boundary.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000917933500004	Publication Date	2022-09-19
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2469-9969; 2469-9950	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	3.7	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 3.7
	Call Number	UA @ admin @ c:irua:194397			Serial	7304
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	Author	Jiang, J.; Milošević, M.V.; Wang, Y.-L.; Xiao, Z.-L.; Peeters, F.M.; Chen, Q.-H.
	Title	Field-free superconducting diode in a magnetically nanostructured superconductor			Type	A1 Journal article
	Year	2022	Publication	Physical review applied	Abbreviated Journal	Phys Rev Appl
	Volume	18	Issue	3	Pages	034064-34069
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	A strong superconducting diode effect (SDE) is revealed in a thin superconducting film periodically nanostructured with magnetic dots. The SDE is caused by the current-activated dissipation mitigated by vortex-antivortex pairs (VAPs), which periodically nucleate under the dots, move and annihilate in the superconductor-eventually driving the system to the high-resistive state. Inversing the polarity of the applied current destimulates the nucleation of VAPs, the system remains superconducting up to far larger currents, leading to the pronounced diodic response. Our dissipative Ginzburg-Landau simulations detail the involved processes, and provide reliable geometric and parametric ranges for the experimental realiza-tion of such a nonvolatile superconducting diode, which operates in the absence of any applied magnetic field while being fluxonic by design.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000870234200001	Publication Date	2022-09-23
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2331-7019	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.6	Times cited	9	Open Access	OpenAccess
	Notes				Approved	Most recent IF: 4.6
	Call Number	UA @ admin @ c:irua:191539			Serial	7307
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	Author	Yorulmaz, U.; Šabani, D.; Yagmurcukardes, M.; Sevik, C.; Milošević, M.V.
	Title	High-throughput analysis of tetragonal transition metal Xenes			Type	A1 Journal article
	Year	2022	Publication	Physical chemistry, chemical physics	Abbreviated Journal	Phys Chem Chem Phys
	Volume	24	Issue	48	Pages	29406-29412
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	We report a high-throughput first-principles characterization of the structural, mechanical, electronic, and vibrational properties of tetragonal single-layer transition metal Xenes (t-TMXs). Our calculations revealed 22 dynamically, mechanically and chemically stable structures among the 96 possible free-standing layers present in the t-TMX family. As a fingerprint for their structural identification, we identified four characteristic Raman active phonon modes, namely three in-plane and one out-of-plane optical branches, with various intensities and frequencies depending on the material in question. Spin-polarized electronic calculations demonstrated that anti-ferromagnetic (AFM) metals, ferromagnetic (FM) metals, AFM semiconductors, and non-magnetic semiconductor materials exist within this family, evidencing the potential of t-TMXs for further use in multifunctional heterostructures.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000892446100001	Publication Date	2022-11-30
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1463-9076; 1463-9084	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.3	Times cited	1	Open Access	Not_Open_Access
	Notes				Approved	Most recent IF: 3.3
	Call Number	UA @ admin @ c:irua:192762			Serial	7310
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