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“Extended homologous series of Sn–O layered systems: A first-principles study”. Govaerts K, Partoens B, Lamoen D, Solid state communications 243, 36 (2016). http://doi.org/10.1016/j.ssc.2016.06.006
Abstract: Apart from the most studied tin-oxide compounds, SnO and SnO2, intermediate states have been claimed to exist for more than a hundred years. In addition to the known homologous series (Seko et al., Phys. Rev. Lett. 100, 045702 (2008)), we here predict the existence of several new compounds with an O concentration between 50 % (SnO) and 67 % (SnO2). All these intermediate compounds are constructed from removing one or more (101) oxygen layers of SnO2. Since the van der Waals (vdW) interaction is known to be important for the Sn-Sn interlayer distances, we use a vdW-corrected functional, and compare these results with results obtained with PBE and hybrid functionals. We present the electronic properties of the intermediate structures and we observe a decrease of the band gap when (i) the O concentration increases and (ii) more SnO-like units are present for a given concentration. The contribution of the different atoms to the valence and conduction band is also investigated.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
Impact Factor: 1.554
Times cited: 10
DOI: 10.1016/j.ssc.2016.06.006
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“Quantum transport in graphene Hall bars : effects of side gates”. Petrovic MD, Peeters FM, Solid state communications 257, 20 (2017). http://doi.org/10.1016/J.SSC.2017.03.012
Abstract: Quantum electron transport in side-gated graphene Hall bars is investigated in the presence of quantizing external magnetic fields. The asymmetric potential of four side-gates distorts the otherwise flat bands of the relativistic Landau levels, and creates new propagating states in the Landau spectrum (i.e. snake states). The existence of these new states leads to an interesting modification of the bend and Hall resistances, with new quantizing plateaus appearing in close proximity of the Landau levels. The electron guiding in this system can be understood by studying the current density profiles of the incoming and outgoing modes. From the fact that guided electrons fully transmit without any backscattering (similarly to edge states), we are able to analytically predict the values of the quantized resistances, and they match the resistance data we obtain with our numerical (tight-binding) method. These insights in the electron guiding will be useful in predicting the resistances for other side-gate configurations, and possibly in other system geometries, as long as there is no backscattering of the guided states.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 1.554
DOI: 10.1016/J.SSC.2017.03.012
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“Enhancement of plasmon-photon coupling in grating coupled graphene inside a Fabry-Perot cavity”. Zhao CX, Xu W, Dong HM, Yu Y, Qin H, Peeters FM, Solid state communications 280, 45 (2018). http://doi.org/10.1016/J.SSC.2018.06.005
Abstract: We present a theoretical investigation of the plasmon-polariton modes in grating coupled graphene inside a Fabry-Perot cavity. The cavity or photon modes of the device are determined by the Finite Difference Time Domain (FDTD) simulations and the corresponding plasmon-polariton modes are obtained by applying a many-body self-consistent field theory. We find that in such a device structure, the electric field strength of the incident electromagnetic (EM) field can be significantly enhanced near the edges of the grating strips. Thus, the strong coupling between the EM field and the plasmons in graphene can be achieved and the features of the plasmon-polariton oscillations in the structure can be observed. It is found that the frequencies of the plasmon-polariton modes are in the terahertz (THz) bandwidth and depend sensitively on electron density which can be tuned by applying a gate voltage. Moreover, the coupling between the cavity photons and the plasmons in graphene can be further enhanced by increasing the filling factor of the device. This work can help us to gain an in-depth understanding of the THz plasmonic properties of graphene-based structures.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 1.554
Times cited: 1
DOI: 10.1016/J.SSC.2018.06.005
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“T4,4,4-graphyne : a 2D carbon allotrope with an intrinsic direct bandgap”. Wang W, Li L, Kong X, Van Duppen B, Peeters FM, Solid state communications 293, 23 (2019). http://doi.org/10.1016/J.SSC.2019.02.001
Abstract: A novel two-dimensional (2D) structurally stable carbon allotrope is proposed using first-principles calculations, which is a promising material for water purification and for electronic devices due to its unique porous structure and electronic properties. Rectangular and hexagonal rings are connected with acetylenic linkages, forming a nanoporous structure with a pore size of 6.41 angstrom, which is known as T-4,T-4,T-4-graphyne. This 2D sheet exhibits a direct bandgap of 0.63 eV at the M point, which originates from the p(z)( )atomic orbitals of carbon atoms as confirmed by a tight-binding model. Importantly, T-4,T-4,T-4-graphyne is found to be energetically more preferable than the experimentally realized beta-graphdiyne, it is dynamically stable and can withstand temperatures up to 1500 K.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 1.554
Times cited: 17
DOI: 10.1016/J.SSC.2019.02.001
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“First-principles study of defects at Σ3 grain boundaries in CuGaSe2”. Saniz R, Bekaert J, Partoens B, Lamoen D, Solid State Communications , 114263 (2021). http://doi.org/10.1016/j.ssc.2021.114263
Abstract: We present a first-principles computational study of cation–Se 3 (112) grain boundaries in CuGaSe. We discuss the structure of these grain boundaries, as well as the effect of native defects and Na impurities on their electronic properties. The formation energies show that the defects will tend to form preferentially at the grain boundaries, rather than in the grain interiors. We find that in Ga-rich growth conditions Cu vacancies as well as Ga at Cu and Cu at Ga antisites are mainly responsible for having the equilibrium Fermi level pinned toward the middle of the gap, resulting in carrier depletion. The Na at Cu impurity in its +1 charge state contributes to this. In Ga-poor growth conditions, on the other hand, the formation energies of Cu vacancies and Ga at Cu antisites are comparatively too high for any significant influence on carrier density or on the equilibrium Fermi level position. Thus, under these conditions, the Cu at Ga antisites give rise to a -type grain boundary. Also, their formation energy is lower than the formation energy of Na at Cu impurities. Thus, the latter will fail to act as a hole barrier preventing recombination at the grain boundary, in contrast to what occurs in CuInSe grain boundaries. We also discuss the effect of the defects on the electronic properties of bulk CuGaSe, which we assume reflect the properties of the grain interiors.
Keywords: A1 Journal article; Condensed Matter Theory (CMT); Electron microscopy for materials research (EMAT)
Impact Factor: 1.554
Times cited: 1
DOI: 10.1016/j.ssc.2021.114263
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“Tunable effective masses of magneto-excitons in two-dimensional materials”. Chaves A, Peeters FM, Solid State Communications 334, 114371 (2021). http://doi.org/10.1016/J.SSC.2021.114371
Abstract: Excitonic properties of Ge2H2 and Sn2H2, also known as Xanes, are investigated within the effective mass model. A perpendicularly applied magnetic field induces a negative shift on the exciton center-of-mass kinetic energy that is approximately quadratic with its momentum, thus pushing down the exciton dispersion curve and flattening it. This can be interpreted as an increase in the effective mass of the magneto-exciton, tunable by the field intensity. Our results show that in low effective mass two-dimensional semiconductors, such as Xanes, the applied magnetic field allows one to tune the magneto-exciton effective mass over a wide range of values.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 1.554
DOI: 10.1016/J.SSC.2021.114371
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“Understanding communicational behavior among rangelands' stakeholders : application of social network analysis”. Hosseininia G, Rafiaani Khachak P, Nooripoor M, Van Passel S, Azadi H, Journal Of Environmental Planning And Management 59, 320 (2016). http://doi.org/10.1080/09640568.2015.1009975
Abstract: Understanding communicational behavior of rangelands stakeholders is fundamental for effective development of rangeland management plans. This study aimed to understand differences between stakeholders relations among various actors involved in rangeland management using social network analysis (SNA). A survey was conducted on 334 stakeholders (89 extension agents, 110 researchers and 135 executive agents) in the Tehran province, Iran. Results showed that all the three groups of stakeholders are interested in making contact mainly within their own group. Furthermore, while the executive agents have shared the strongest technical and friendship relations with the two other groups, the extension agents established the strongest administrative interactions. The researchers, however, made a poor link especially with the extension agents. The study concluded that SNA could be an efficient tool to assess communicational behavior in rangeland management.
Keywords: A1 Journal article; Economics; Engineering Management (ENM)
Impact Factor: 1.56
Times cited: 1
DOI: 10.1080/09640568.2015.1009975
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“Economic indices of by-products utilization and forage production in semi-arid rangelands”. Motamedi J, Azadi H, Alijanpour A, Shafiei AB, Sheidai-Karkaj E, Mofidi-Chelan M, Moghaddam SM, Van Passel S, Witlox F, Journal of environmental planning and management , 1 (2022). http://doi.org/10.1080/09640568.2022.2071687
Abstract: One of the most basic criteria in documenting rangeland use prospects is the recognition of byproducts and their economic appraisal. The current study was conducted to assess the economic indices of exploiting byproduct production in Shahindej, Northwest Iran. For this purpose, 24 by-product-generating species were selected in 114 locations that belong to 49 rangeland units. The total expected value of 24 by-product generating species yield and forage production was calculated at 44.22 USD ha(-1). The results of this study showed that the sustainability of natural resources depends on the effective participation and empowerment of local communities. Furthermore, by-product exploitation contributes significantly to the local economy and employment while also reducing grazing intensity. Overall, the findings of this study show that by-product earnings should be considered in range management schemes and comprehensive natural-area management.
Keywords: A1 Journal article; Sociology; Law; Engineering Management (ENM)
Impact Factor: 1.56
DOI: 10.1080/09640568.2022.2071687
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“Water structures and packing efficiency in methylene blue cyanometallate salts”. Canossa S, Graiff C, Crocco D, Predieri G, Crystals 10, 558 (2020). http://doi.org/10.3390/CRYST10070558
Abstract: Crystal structure prediction is the holy grail of crystal engineering and is key to its ambition of driving the formation of solids based on the selection of their molecular constituents. However, this noble quest is hampered by the limited predictability of the incorporation of solvent molecules, first and foremost the ubiquitous water. In this context, we herein report the structure of four methylene blue cyanometallate phases, where anions with various shapes and charges influence the packing motif and lead to the formation of differently hydrated structures. Importantly, water molecules are observed to play various roles as isolated fillings, dimers, or an infinite network with up to 13 water molecules per repeating unit. Each crystal structure has been determined by single-crystal X-ray diffraction and evaluated with the aid of Hirshfeld surface analysis, focussing on the role of water molecules and the hierarchy of different classes of interactions in the overall supramolecular landscape of the crystals. Finally, the collected pieces of evidence are matched together to highlight the leading role of MB stacking and to derive an explanation for the observed hydration diversity based on the structural role of water molecules in the crystal architecture.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 1.566
DOI: 10.3390/CRYST10070558
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“Non-volatile spin wave majority gate at the nanoscale”. Zografos O, Dutta S, Manfrini M, Vaysset A, Sorée B, Naeemi A, Raghavan P, Lauwereins R, Radu IP, AIP advances
T2 –, 61st Annual Conference on Magnetism and Magnetic Materials (MMM), OCT 31-NOV 04, 2016, New Orleans, LA 7, 056020 (2017). http://doi.org/10.1063/1.4975693
Abstract: A spin wave majority fork-like structure with feature size of 40 nm, is presented and investigated, through micromagnetic simulations. The structure consists of three merging out-of-plane magnetization spin wave buses and four magneto-electric cells serving as three inputs and an output. The information of the logic signals is encoded in the phase of the transmitted spin waves and subsequently stored as direction of magnetization of the magneto-electric cells upon detection. The minimum dimensions of the structure that produce an operational majority gate are identified. For all input combinations, the detection scheme employed manages to capture the majority phase result of the spin wave interference and ignore all reflection effects induced by the geometry of the structure. (C) 2017 Author(s). All article content, except where otherwise noted, is licensed under a Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/).
Keywords: A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
Impact Factor: 1.568
Times cited: 13
DOI: 10.1063/1.4975693
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“Adaptively time stepping the stochastic Landau-Lifshitz-Gilbert equation at nonzero temperature: Implementation and validation in MuMax3”. Leliaert J, Mulkers J, De Clercq J, Coene A, Dvornik M, Van Waeyenberge B, AIP advances 7, 125010 (2017). http://doi.org/10.1063/1.5003957
Abstract: Thermal fluctuations play an increasingly important role in micromagnetic research relevant for various biomedical and other technological applications. Until now, it was deemed necessary to use a time stepping algorithm with a fixed time step in order to perform micromagnetic simulations at nonzero temperatures. However, Berkov and Gorn have shown in [D. Berkov and N. Gorn, J. Phys.: Condens. Matter,14, L281, 2002] that the drift term which generally appears when solving stochastic differential equations can only influence the length of the magnetization. This quantity is however fixed in the case of the stochastic Landau-Lifshitz-Gilbert equation. In this paper, we exploit this fact to straightforwardly extend existing high order solvers with an adaptive time stepping algorithm. We implemented the presented methods in the freely available GPU-accelerated micromagnetic software package MuMax3 and used it to extensively validate the presented methods. Next to the advantage of having control over the error tolerance, we report a twenty fold speedup without a loss of accuracy, when using the presented methods as compared to the hereto best practice of using Heun’s solver with a small fixed time step.
Keywords: A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
Impact Factor: 1.568
Times cited: 13
DOI: 10.1063/1.5003957
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“Atomic-scale identification of novel planar defect phases in heteroepitaxial YBa2Cu3O7-\delta thin films”. Gauquelin N, Zhang H, Zhu G, Wei JYT, Botton GA, AIP advances 8, 055022 (2018). http://doi.org/10.1063/1.5011761
Abstract: We have discovered two novel types of planar defects that appear in heteroepitaxial YBa2Cu3O7-delta(YBCO123) thin films, grown by pulsed-laser deposition (PLD) either with or without a La2/3Ca1/3MnO3 (LCMO) overlayer, using the combination of highangle annular dark-field scanning transmission electron microscopy (HAADF-STEM) imaging and electron energy loss spectroscopy (EELS) mapping for unambiguous identification. These planar lattice defects are based on the intergrowth of either a BaO plane between two CuO chains or multiple Y-O layers between two CuO2 planes, resulting in non-stoichiometric layer sequences that could directly impact the high-Tc superconductivity. (C) 2018 Author(s).
Keywords: A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Impact Factor: 1.568
Times cited: 1
DOI: 10.1063/1.5011761
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“A scanning electron microscopy study on hollow silica microspheres: defects and influences of the synthesis composition”. Liu S, Wei M, Sui X, Cheng X, Cool P, Van Tendeloo G, Journal of sol-gel science and technology 49, 373 (2009). http://doi.org/10.1007/s10971-008-1875-0
Abstract: Defects on hollow silica spheres synthesized in a tetraethylorthosilicate-octylamine-HCl-H2O system were recorded by scanning microscope. Based on the results, influences of synthesis composition on the formation of these defects are discussed. It is evidenced that products prepared with different octylamine-to-tetraethylorthosilicate ratios may have surface depressions, cracks and non-hollow microspheres. However, by changing water and acid additions, these defects could be reduced or eliminated. Generally, samples synthesized with a large octylamine addition commonly exhibit surface depressions. A small octylamine or a large water addition benefits the formation of solid silica microspheres among the product. Acid, although is not indispensable for the formation of hollow spheres, helps to eliminate or reduce depressions on the hollow shells. It is explained that the added acid gives rise to a relative localized fast hydrolysis versus condensation, facilitating an easy mobility of hydrolyzed silica species, and consequently the shell surface is smoothened.
Keywords: A1 Journal article; Laboratory of adsorption and catalysis (LADCA); Electron microscopy for materials research (EMAT)
Impact Factor: 1.575
Times cited: 1
DOI: 10.1007/s10971-008-1875-0
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“Flat GaN epitaxial layers grown on Si(111) by metalorganic vapor phase epitaxy using step-graded AlGaN intermediate layers”. Cheng K, Leys M, Degroote S, van Daele B, Boeykens S, Derluyn J, Germain M, Van Tendeloo G, Engelen J, Borghs G, Journal of electronic materials 35, 592 (2006). http://doi.org/10.1007/s11664-006-0105-1
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 1.579
Times cited: 102
DOI: 10.1007/s11664-006-0105-1
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“Comparison of strained SiGe heterostructure-on-insulator (0 0 1) and (1 1 0) PMOSFETs : CV characteristics, mobility, and ON current”. Pham A-T, Zhao Q-T, Jungemann C, Meinerzhagen B, Mantl S, Sorée B, Pourtois G, Solid state electronics 65-66, 64 (2011). http://doi.org/10.1016/j.sse.2011.06.021
Abstract: Strained SiGe heterostructure-on-insulator (0 0 1) and (1 1 0) PMOSFETs are investigated including important aspects like CV characteristics, mobility, and ON current. The simulations are based on the self-consistent solution of 6 × 6 k · p Schrödinger Equation, multi subband Boltzmann Transport Equation and Poisson Equation, and capture size quantization, strain, crystallographic orientation, and SiGe alloy effects on a solid physical basis. The simulation results are validated by comparison with different experimental data sources. The simulation results show that the strained SiGe HOI PMOSFET with (1 1 0) surface orientation has a higher gate capacitance and a much higher mobility and ON current compared to a similar device with the traditional (0 0 1) surface orientation.
Keywords: A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 1.58
Times cited: 2
DOI: 10.1016/j.sse.2011.06.021
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“Modeling the impact of junction angles in tunnel field-effect transistors”. Kao K-H, Verhulst AS, Vandenberghe WG, Sorée B, Groeseneken G, De Meyer K, Solid state electronics 69, 31 (2012). http://doi.org/10.1016/j.sse.2011.10.032
Abstract: We develop an analytical model for a tunnel field-effect transistor (TFET) with a tilted source junction angle. The tunnel current is derived by using circular tunnel paths along the electric field. The analytical model predicts that a smaller junction angle improves the TFET performance, which is supported by device simulations. An analysis is also made based on straight tunnel paths and tunnel paths corresponding to the trajectory of a classical particle. In all the aforementioned cases, the same conclusions are obtained. A TFET configuration with an encroaching polygon source junction is studied to analyze the junction angle dependence at the smallest junction angles. The improvement of the subthreshold swing (SS) with decreasing junction angle can be achieved by using thinner effective oxide thickness, smaller band gap material and longer encroaching length of the encroaching junction. A TFET with a smaller junction angle on the source side also has an innate immunity against the degradation of the fringing field from the gate electrode via a high-k spacer. A large junction angle on the drain side can suppress the unwanted ambipolar current of TFETs. (c) 2011 Elsevier Ltd. All rights reserved.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 1.58
Times cited: 9
DOI: 10.1016/j.sse.2011.10.032
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“Phonon-assisted Zener tunneling in a p-n diode silicon nanowire”. Carrillo-Nunez H, Magnus W, Vandenberghe WG, Sorée B, Peeters FM, Solid state electronics 79, 196 (2013). http://doi.org/10.1016/j.sse.2012.09.004
Abstract: The Zener tunneling current flowing through a biased, abrupt p-n junction embedded in a cylindrical silicon nanowire is calculated. As the band gap becomes indirect for sufficiently thick wires, Zener tunneling and its related transitions between the valence and conduction bands are mediated by short-wavelength phonons interacting with mobile electrons. Therefore, not only the high electric field governing the electrons in the space-charge region but also the transverse acoustic (TA) and transverse optical (TO) phonons have to be incorporated in the expression for the tunneling current. The latter is also affected by carrier confinement in the radial direction and therefore we have solved the Schrodinger and Poisson equations self-consistently within the effective mass approximation for both conduction and valence band electrons. We predict that the tunneling current exhibits a pronounced dependence on the wire radius, particularly in the high-bias regime. (C) 2012 Elsevier Ltd. All rights reserved.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 1.58
Times cited: 2
DOI: 10.1016/j.sse.2012.09.004
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“Quantum simulations of electrostatics in Si cylindrical junctionless nanowire nFETs and pFETs with a homogeneous channel including strain and arbitrary crystallographic orientations”. Pham A-T, Sorée B, Magnus W, Jungemann C, Meinerzhagen B, Pourtois G, Solid state electronics 71, 30 (2012). http://doi.org/10.1016/j.sse.2011.10.016
Abstract: Simulation results of electrostatics in Si cylindrical junctionless nanowire transistors with a homogenous channel are presented. Junctionless transistors including strain and arbitrary crystallographic orientations are studied. Size quantization effects are simulated by self-consistent solutions of the Poisson and Schrodinger equations. The 6 x 6 k.p method is employed for the calculation of the valence subband structure in a junctionless nanowire pFET. The influence of stress/strain and crystallographic channel orientation on to the electrostatics in terms of subband structure, charge density, and C-V curve is systematically studied. (C) 2011 Elsevier Ltd. All rights reserved.
Keywords: A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 1.58
Times cited: 2
DOI: 10.1016/j.sse.2011.10.016
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“Quantum transport in a cylindrical sub-0.1 μm silicon-based MOSFET”. Balaban SN, Pokatilov EP, Fomin VM, Gladilin VN, Devreese JT, Magnus W, Schoenmaker W, van Rossum M, Sorée B, Solid-State Electronics 46, 435 (2002). http://doi.org/10.1016/S0038-1101(01)00117-4
Keywords: A1 Journal article; Electron Microscopy for Materials Science (EMAT);
Impact Factor: 1.58
Times cited: 16
DOI: 10.1016/S0038-1101(01)00117-4
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“A Ricardian analysis of the impact of climate change on European agriculture”. Van Passel S, Massetti E, Mendelsohn R, Environmental &, Resource Economics 67, 725 (2017). http://doi.org/10.1007/S10640-016-0001-Y
Abstract: This research estimates the impact of climate on European agriculture using a continental scale Ricardian analysis. Climate, soil, geography and regional socio-economic variables are matched with farm level data from 41,030 farms across Western Europe. We demonstrate that a median quantile regression outperforms OLS given farm level data. The results suggest that European farms are slightly more sensitive to warming than American farms with impacts from +5 to −32 % by 2100 depending on the climate scenario. Farms in Southern Europe are predicted to be particularly sensitive, suffering losses of −5 to −9 % per degree Celsius.
Keywords: A1 Journal article; Economics; Engineering Management (ENM)
Impact Factor: 1.582
Times cited: 15
DOI: 10.1007/S10640-016-0001-Y
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“Heterogeneous impact of soil contamination on farmland prices in the Belgian Campine region : evidence from unconditional quantile regressions”. Peeters L, Schreurs E, Van Passel S, Environmental &, Resource Economics 66, 135 (2017). http://doi.org/10.1007/S10640-015-9945-6
Abstract: We estimate a hedonic-pricing model using geo-coded farmland-transaction data from the Campine region, situated in the north-east of Belgium. Unlike previous hedonic studies, we use the method of unconditional quantile regression (Firpo et al., in Econometrica 77(3):953973, 2009). An important advantage of this new method over the traditional conditional quantile regression (Koenker and Bassett, in Econometrica 46(1):3350, 1978) is that it allows for the estimation of potentially heterogeneous effects of cadmium pollution along the entire (unconditional) distribution of farmland prices. Using a threshold specification of the hedonic-pricing model, we find evidence of a U-shaped valuation pattern, where cadmium pollution of the soil has a negative and significant impact on prices only in the middle range of the distribution, insofar as cadmium concentrations are above the regulatory standard of 2 parts per million for agricultural land. Results obtained from a probit model to classify land plots into different price segments further suggest that the heterogeneous impact of soil pollution on price can be directly related to the variety of amenities that farmland provides.
Keywords: A1 Journal article; Economics; Engineering Management (ENM)
Impact Factor: 1.582
Times cited: 4
DOI: 10.1007/S10640-015-9945-6
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“Infrared to terahertz absorption window in mono- and multi-layer graphene systems”. Xiao YM, Xu W, Peeters FM, Optics communications 328, 135 (2014). http://doi.org/10.1016/j.optcom.2014.04.079
Abstract: We present a theoretical study on optical properties such as optical conductance and light transmission coefficient for mono- and multi-layer graphene systems with AB- and ABC-stacking. Considering an air/graphene/dielectric-water structure, the optical coefficients for those graphene systems are examined and compared. The universal optical conductance sigma(N)(0)=N pi e(2)/(2h) for N layer graphene systems in the visible region is verified. For N 3 layer graphene, the mini-gap induced absorption edges can be observed in odd layers AB-stacked multilayer graphene, where the number and position of the absorption edges are decided by the layers number N. Meanwhile, we can observe the optical absorption windows for those graphene systems in the infrared to terahertz bandwidth (0.2-150 THz). The absorption window is induced by different transition energies required for inter- and intra-band optical absorption channels. We find that the depth and width of the absorption window can be tuned not only via varying temperature and electron density but also by changing the number of graphene layers and the stacking order. These theoretical findings demonstrate that mono- and multi-layer graphene systems can be applied as frequency tunable optoelectronic devices working in infrared to terahertz bandwidth. (C) 2014 Elsevier B.V. All rights reserved.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 1.588
Times cited: 7
DOI: 10.1016/j.optcom.2014.04.079
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“Critical assessments and thermodynamic modeling of BaO-SiO2 and SiO2-TiO2 systems and their extensions into liquid immiscibility in the BaO-SiO2-TiO2 system”. Boulay E, Nakano J, Turner S, Idrissi H, Schryvers D, Godet S, Calphad computer coupling of phase diagrams and thermochemistry 47, 68 (2014). http://doi.org/10.1016/j.calphad.2014.06.004
Abstract: This study discusses rational reproduction of liquid immiscibility in the BaO-SiO2-TiO2 system. While a ternary assessment requires sub-binary descriptions in the same thermodynamic model, the related sub-binary systems BaO-SiO2, BaO-TiO2 and SiO2-TiO2 liquid and solid phases have been evaluated using different thermodynamic models in the literature. In this study, BaO-SiO2 and SiO2-TiO2 were assessed using the Ionic Two Sublattice model (I2SL) based on experimental data from the literature. BaO-TiO2 was already assessed using this model. Binary descriptions developed were then used for the assessment of liquid immiscibility in the BaO-SiO2-TiO2 system. Ternary interaction parameters were found necessary for rational reproduction of the new ternary experimental data gathered in the present work. The model parameters for each system were evaluated using a CAPLHAD approach. A set of parameters is proposed. They show good agreement between the calculated and experimental equilibrium liquidus, liquid immiscibility and thermochemical properties in the BaO-SiO2-TiO2 system. (C) 2014 Elsevier Ltd. All rights reserved.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 1.6
Times cited: 9
DOI: 10.1016/j.calphad.2014.06.004
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“Farm household risk balancing : empirical evidence from Switzerland”. de Mey Y, Wauters E, Schmid D, Lips M, Vancauteren M, Van Passel S, European Review Of Agricultural Economics 43 (2016). http://doi.org/10.1093/ERAE/JBV030
Abstract: Empirical evidence on household risk balancing behaviour is presented by estimating a fixed effects seemingly unrelated regression model using Swiss Farm Accountancy Data Network data. We find that in response to changes in expected business risks, Swiss farm households not only make strategic farm financial risk decisions (original risk balancing), but also make strategic off-farm decisions (household risk balancing) by altering their share of off-farm income and relative consumption. Small farms appear to make more use of household risk balancing strategies whereas large farms conversely make more use of the original risk balancing strategy.
Keywords: A1 Journal article; Economics
Impact Factor: 1.6
Times cited: 15
DOI: 10.1093/ERAE/JBV030
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“The electronic, optical, and thermoelectric properties of monolayer PbTe and the tunability of the electronic structure by external fields and defects”. Bafekry A, Stampfl C, Peeters FM, Physica Status Solidi B-Basic Solid State Physics , 2000182 (2020). http://doi.org/10.1002/PSSB.202000182
Abstract: First‐principles calculations, within the framework of density functional theory, are used to investigate the structural, electronic, optical, and thermoelectric properties of monolayer PbTe. The effect of layer thickness, electric field, strain, and vacancy defects on the electronic and magnetic properties is systematically studied. The results show that the bandgap decreases as the layer thickness increases from monolayer to bulk. With application of an electric field on bilayer PbTe, the bandgap decreases from 70 meV (0.2 V Å⁻¹) to 50 meV (1 V Å⁻¹) when including spin–orbit coupling (SOC). Application of uniaxial strain induces a direct‐to‐indirect bandgap transition for strain greater than +6%. In addition, the bandgap decreases under compressive biaxial strain (with SOC). The effect of vacancy defects on the electronic properties of PbTe is also investigated. Such vacancy defects turn PbTe into a ferromagnetic metal (single vacancy Pb) with a magnetic moment of 1.3 μB, and into an indirect semiconductor with bandgap of 1.2 eV (single Te vacancy) and 1.5 eV (double Pb + Te vacancy). In addition, with change of the Te vacancy concentration, a bandgap of 0.38 eV (5.55%), 0.43 eV (8.33%), and 0.46 eV (11.11%) is predicted.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 1.6
Times cited: 40
DOI: 10.1002/PSSB.202000182
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“Oxygen vacancies in the single layer of Ti₂CO₂, MXene: effects of gating voltage, mechanical strain, and atomic impurities”. Bafekry A, Van Nguyen C, Stampfl C, Akgenc B, Ghergherehchi M, Physica Status Solidi B-Basic Solid State Physics , 2000343 (2020). http://doi.org/10.1002/PSSB.202000343
Abstract: Herein, using first-principles calculations the structural and electronic properties of the Ti(2)CO(2)MXene monolayer with and without oxygen vacancies are systematically investigated with different defect concentrations and patterns, including partial, linear, local, and hexagonal types. The Ti(2)CO(2)monolayer is found to be a semiconductor with a bandgap of 0.35 eV. The introduction of oxygen vacancies tends to increase the bandgap and leads to electronic phase transitions from nonmagnetic semiconductors to half-metals. Moreover, the semiconducting characteristic of O-vacancy Ti(2)CO(2)can be adjusted via electric fields, strain, and F-atom substitution. In particular, an electric field can be used to alter the nonmagnetic semiconductor of O-vacancy Ti(2)CO(2)into a magnetic one or into a half-metal, whereas the electronic phase transition from a semiconductor to metal can be achieved by applying strain and F-atom substitution. The results provide a useful guide for practical applications of O-vacancy Ti(2)CO(2)monolayers in nanoelectronic and spinstronic nanodevices.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 1.6
DOI: 10.1002/PSSB.202000343
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“Monte Carlo simulations of the magnetic behaviour of iron oxide nanoparticle ensembles: taking size dispersion, particle anisotropy, and dipolar interactions into account”. Martin É, Gossuin Y, Bals S, Kavak S, Vuong QL, European physical journal : B : condensed matter and complex systems 95, 201 (2022). http://doi.org/10.1140/epjb/s10051-022-00468-w
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).
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 1.6
DOI: 10.1140/epjb/s10051-022-00468-w
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“Plasmonic effects in the neutralization of slow ions at a metallic surface”. Bercx M, Mayda S, Depla D, Partoens B, Lamoen D, Contributions to Plasma Physics (2023). http://doi.org/10.1002/ctpp.202300054
Abstract: Secondary electron emission is an important process that plays a significant role in several plasma‐related applications. As measuring the secondary electron yield experimentally is very challenging, quantitative modelling of this process to obtain reliable yield data is critical as input for higher‐scale simulations. Here, we build upon our previous work combining density functional theory calculations with a model originally developed by Hagstrum to extend its application to metallic surfaces. As plasmonic effects play a much more important role in the secondary electron emission mechanism for metals, we introduce an approach based on Poisson point processes to include both surface and bulk plasmon excitations to the process. The resulting model is able to reproduce the yield spectra of several available experimental results quite well but requires the introduction of global fitting parameters, which describe the strength of the plasmon interactions. Finally, we use an in‐house developed workflow to calculate the electron yield for a list of elemental surfaces spanning the periodic table to produce an extensive data set for the community and compare our results with more simplified approaches from the literature.
Keywords: A1 Journal Article; Electron Microscopy for Materials Science (EMAT) ;
Impact Factor: 1.6
DOI: 10.1002/ctpp.202300054
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“International Conference on “Strongly Coupled Coulomb Systems&rdquo, (July 24-29, 2022, Görlitz, Germany)”. Cangi A, Moldabekov ZA, Neilson D, Contributions to plasma physics 63, e202300110 (2023). http://doi.org/10.1002/CTPP.202300110
Keywords: Editorial; Condensed Matter Theory (CMT)
Impact Factor: 1.6
DOI: 10.1002/CTPP.202300110
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“The impact of quantum chemical methods on the interpretation of molecular spectra of carbon clusters (review article)”. Martin JML, François JP, Gijbels R, Journal of molecular structure 294, 21 (1993). http://doi.org/10.1016/0022-2860(93)80305-F
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 1.602
Times cited: 21
DOI: 10.1016/0022-2860(93)80305-F
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