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“Measurements of air pollution emission factors for marine transportation in SECA”. Alföldy B, Lööv JB, Lagler F, Bencs L, Horemans B, Van Grieken R, et al, Atmospheric measurement techniques 6, 1777 (2013). http://doi.org/10.5194/AMT-6-1777-2013
Abstract: The chemical composition of the plumes of seagoing ships was measured during a two week long measurement campaign in the port of Rotterdam, Hoek van Holland The Netherlands, in September 2009. Altogether, 497 ships were monitored and a statistical evaluation of emission factors (g kg−1 fuel) was provided. The concerned main atmospheric components were SO2, NO2, NOx and the aerosol particle number. In addition, the elemental and water-soluble ionic composition of the emitted particulate matter was determined. Emission factors were expressed as a function of ship type, power and crankshaft rotational speed. The average SO2 emission factor was found to be roughly half of what is allowed in sulphur emission control areas (16 vs. 30 g kg−1 fuel), and exceedances of this limit were rarely registered. A significant linear relationship was observed between the SO2 and particle number emission factors. The intercept of the regression line, 4.8 × 1015 (kg fuel)−1, gives the average number of particles formed during the burning of 1 kg zero sulphur content fuel, while the slope, 2 × 1018, provides the average number of particles formed with 1 kg sulphur burnt with the fuel. Water-soluble ionic composition analysis of the aerosol samples from the plumes showed that ~144 g of particulate sulphate was emitted from 1 kg sulphur burnt with the fuel. The mass median diameter of sulphate particles estimated from the measurements was ~42 nm.
Keywords: A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
DOI: 10.5194/AMT-6-1777-2013
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“Microchemical investigation of bone derived from mice treated with strontium in different chemical forms using scanning electron microscopy and micro-Raman spectroscopy”. Jabłoński MB, Stefaniak EA, Darchuk L, Turzańska K, Gorzelak M, Kuduk R, Dorriné, W, Van Grieken R, Microchemical journal 108, 168 (2013). http://doi.org/10.1016/J.MICROC.2012.10.015
Abstract: We used SEM/EDX and micro-Raman spectroscopy to investigate the chemical changes (both on the level of elementary and molecular composition) of mice bones when strontium is incorporated in their microstructure after being administered in the form of two salts: chloride and ranelate. Strontium accumulated mainly in vicinity of bone edges, both cortical and close to bone marrow. The distribution of other elements comprising bone samples (Ca, P, Mg, K etc.) was also determined by energy-dispersive X-ray analysis (EDX). The area adjacent to a cortical bone edge with accumulated strontium has presented modified Raman spectral profiles. Besides most of the Raman bands typical for both mineral (hydroxyapatite with carbonate substitution type B) and organic phases of a bone, we observed a Raman band at 811 cm− 1. It was detected regularly in the sample with high strontium concentration.
Keywords: A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
DOI: 10.1016/J.MICROC.2012.10.015
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“Mineral dust variability in central West Antarctica associated with ozone depletion”. Cataldo M, Evangelista H, Simões JC, Godoi RHM, Simmonds I, Hollanda MH, Wainer I, Aquino F, Van Grieken R, Atmospheric chemistry and physics 13, 2165 (2013). http://doi.org/10.5194/ACP-13-2165-2013
Abstract: We present here data of mineral dust variability retrieved from an ice core of the central West Antarctic, spanning the last five decades. Main evidence provided by the geochemical analysis is that northerly air mass incursions to the coring site, tracked by insoluble dust microparticles, have declined over the past 50 yr. This result contrasts with dust records from ice cores reported to the coastal West Antarctic that show increases since mid-20th century. We attribute this difference to regional climatic changes due to the ozone depletion and its implications to westerly winds. We found that the diameters of insoluble microparticles in the central West Antarctica ice core are significantly correlated with cyclone depth (energy) and wind intensity around Antarctica.
Keywords: A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
DOI: 10.5194/ACP-13-2165-2013
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“Mobile depth profiling and sub-surface imaging techniques for historical paintings : a review”. Alfeld M, Broekaert JAC, Spectrochimica acta: part B : atomic spectroscopy 88, 211 (2013). http://doi.org/10.1016/J.SAB.2013.07.009
Abstract: Hidden, sub-surface paint layers and features contain valuable information for the art-historical investigation of a painting's past and for its conservation for coming generations. The number of techniques available for the study of these features has been considerably extended in the last decades and established techniques have been refined. This review focuses on mobile non-destructive subsurface imaging and depth profiling techniques, which allow for the in-situ investigation of easel paintings, i.e. paintings on a portable support. Among the techniques discussed are: X-ray radiography and infrared reflectography, which are long established methods and are in use for several decades. Their capabilities of element/species specific imaging have been extended by the introduction of energy/wavelength resolved measurements. Scanning macro-X-ray fluorescence analysis made it for the first time possible to acquire elemental distribution images in-situ and optical coherence tomography allows for the non-destructive study the surface paint layers in virtual cross-sections. These techniques and their variants are presented next to other techniques, such as Terahertz imaging, Nuclear Magnetic Resonance depth profiling and established techniques for non destructive testing (thermography, ultrasonic imaging and laser based interference methods) applied in the conservation of historical paintings. Next to selected case studies the capabilities and limitations of the techniques are discussed. (C) 2013 Elsevier B.V. All rights reserved.
Keywords: A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
DOI: 10.1016/J.SAB.2013.07.009
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“New insight into UO2F2 particulate structure by micro-Raman spectroscopy”. Stefaniak EA, Darchuk L, Sapundjiev D, Kips R, Aregbe Y, Van Grieken R, Journal of molecular structure 1040, 206 (2013). http://doi.org/10.1016/J.MOLSTRUC.2013.02.012
Abstract: Uranyl fluoride particles produced via hydrolysis of uranium hexafluoride have been deposited on different substrates: polished graphite disks, silver foil, stainless steel and gold-coated silicon wafer, and measured with micro-Raman spectroscopy (MRS). All three metallic substrates enhanced the Raman signal delivered by UO2F2 in comparison to graphite. The fundamental stretching of the UO band appeared at 867 cm−1 in case of the graphite substrate, while in case of the others it was shifted to lower frequencies (down to 839 cm−1). All applied metallic substrates showed the expected effect of Raman signal enhancement; however the gold layer appeared to be most effective. Application of new substrates provides more information on the molecular structure of uranyl fluoride precipitation, which is interesting for nuclear safeguards and nuclear environmental analysis.
Keywords: A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
DOI: 10.1016/J.MOLSTRUC.2013.02.012
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“New members of the editorial board of X-ray Spectrometry”. Van Grieken R, X-ray spectrometry 42, 1 (2013). http://doi.org/10.1002/XRS.2431
Keywords: A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
DOI: 10.1002/XRS.2431
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“Non-invasive identification of metal-oxalate complexes on polychrome artwork surfaces by reflection mid-infrared spectroscopy”. Monico L, Rosi F, Miliani C, Daveri A, Brunetti BG, Spectrochimica acta: part A: molecular and biomolecular spectroscopy 116, 270 (2013). http://doi.org/10.1016/J.SAA.2013.06.084
Abstract: In this work a reflection mid-infrared spectroscopy study of twelve metal-oxalate complexes, of interest in art conservation science as alteration compounds, was performed. Spectra of the reference materials highlighted the presence of derivative-like and/or inverted features for the fundamental vibrational modes as result of the main contribution from the surface component of the reflected light. In order to provide insights in the interpretation of theses spectral distortions, reflection spectra were compared with conventional transmission ones. The Kramers-Kronig (KK) algorithm, employed to correct for the surface reflection distortions, worked properly only for the derivative-like bands. Therefore, to pay attention to the use of this algorithm when interpreting the reflection spectra is recommended. The outcome of this investigation was exploited to discriminate among different oxalates on thirteen polychrome art-works analyzed in situ by reflection mid-infrared spectroscopy. The visualization of the v(s)(CO) modes (1400-1200 cm(-1)) and low wavenumber bands (below 900 cm(-1)) in the raw reflection profiles allowed Ca, Cu and Zn oxalates to be identified. Further information about the speciation of different hydration forms of calcium oxalates were obtained by using the KK transform. The work proves reflection mid-infrared spectroscopy to be a reliable and sensitive spectro-analytical method for identifying and mapping different metal-oxalate alteration compounds on the surface of artworks, thus providing conservation scientists with a non-invasive tool to obtain information on the state of conservation and causes of alteration of artworks. (C) 2013 Elsevier B.V. All rights reserved.
Keywords: A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
DOI: 10.1016/J.SAA.2013.06.084
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“Polarized-beam high-energy EDXRF in geological samples”. Čevik U, Akbulut S, Makarovska Y, Van Grieken R, Spectroscopy letters 46, 36 (2013). http://doi.org/10.1080/00387010.2012.661015
Abstract: Certified reference materials (NIST 1645, BCR 143, IAEA 7, BCR 141, NIESCRM02, and IAEA 375) were used for determining the performance of a secondary target energy-dispersive X-ray fluorescence (EDXRF) spectrometer, Epsilon 5 (PANalytical, Almelo, the Netherlands). For the evaluation of the EDXRF spectra with polarized-beam high-energy excitation, the WinAxil software package has been applied. The results showed that Epsilon 5, EDXRF spectrometry is favorable for the determination of elemental concentrations in geological samples, but the sample preparation has the largest influence on the precision. However, they presented good agreement with certified values for most of the elements.
Keywords: A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
DOI: 10.1080/00387010.2012.661015
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“Risk assessment and spatial chemical variability of PM collected at selected bus stations”. Godoi RHM, Godoi AFL, de Quadros LC, Polezer G, Silva TOB, Yamamoto CI, Van Grieken R, Potgieter-Vermaak S, Air quality, atmosphere &, health , 1 (2013). http://doi.org/10.1007/S11869-013-0210-2
Abstract: The chemical characterization of particulate matter inside and outside of confined bus shelters has been discerned for the first time. Transit patrons are at risk due to the close vicinity of densely trafficked areas resulting in elevated pollution footprints. Incomplete combustion processes, as well as exhaust and wear and tear emissions from public and personal transportation vehicles, are key contributors to degraded urban air quality and are often implicated as causal to various diseases in humans. Urban planning, therefore, includes efficient public transport systems to mitigate the effect. The bus rapid transit system was inaugurated in Curitiba to ensure dedicated traffic lanes, major bus interchanges and semi-confined bus stops called tube stations. To assess the chemical risk that the passengers are exposed to, an investigation of the aerosol inside and outside five of these tube stations was launched. Electron probe X-ray micro-analysis and X-ray fluorescence were used to determine the elemental composition of individual and of bulk particle samples. An aethalometer quantified the black carbon. Elemental concentrations inside the shelters were in general higher than outside, especially for traffic-related elements. The lead concentration exceeded the NAAS standard at times, although the average was below the guideline. The biogenic, organic and soot clusters showed the highest abundance for the city centre sites. The overall carcinogenic risk could be classed as moderate, and the risk was significant at two sites during one of the sampling campaigns. The non-carcinogenic risk is well below the significant value.
Keywords: A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
DOI: 10.1007/S11869-013-0210-2
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“Seasonal trends of atmospheric nitrogen dioxide and sulfur dioxide over North Santa Clara, Cuba”. Alejo D, Morales MC, de la Torre JB, Grau R, Bencs L, Van Grieken R, van Espen P, Sosa D, Nuñez V, Environmental monitoring and assessment 185, 6023 (2013). http://doi.org/10.1007/S10661-012-3003-4
Abstract: Atmospheric nitrogen dioxide (NO2) and sulfur dioxide (SO2) levels were monitored simultaneously by means of Radiello passive samplers at six sites of Santa Clara city, Cuba, in the cold and the warm seasons in 2010. The dissolved ionic forms of NO2 and SO2 as nitrate and sulfite plus sulfate, respectively, were determined by means of ion chromatography. Analysis of NO2 as nitrite was also performed by UVVis spectrophotometry. For NO2, significant t tests show good agreement between the results of IC and UVVis methods. The NO2 and SO2 concentrations peaked in the cold season, while their minimum levels were experienced in the warm season. The pollutant levels do not exceed the maximum allowable limit of the Cuban Standard 39:1999, i.e., 40 μg/m3 and 50 μg/m3 for NO2 and SO2, respectively. The lowest pollutant concentrations obtained in the warm season can be attributed to an increase in their removal via precipitation (scavenging) while to the decreased traffic density and industrial emission during the summer holidays (e.g., July and August).
Keywords: A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
DOI: 10.1007/S10661-012-3003-4
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“Spatial monitoring of organohalogen compounds in surface water and sediments of a rural-urban river basin in Tanzania”. Hellar-Kihampa H, De Wael K, Lugwisha E, Govindan M, Covaci A, Van Grieken R, The science of the total environment 447, 186 (2013). http://doi.org/10.1016/J.SCITOTENV.2012.12.083
Abstract: The presence of persistent organic pollutants in Tanzanian environment is not well monitored despite the existing pollution potential from a number of sources. In this study, we investigated for the first time, the concentration profiles of different organohalogen compounds such as organochlorine pesticide residues (OCPs), polychlorinated biphenyls (PCBs) and polybrominated diphenyl ethers (PBDEs) in environmental samples (water and sediments) from the Pangani river basin (PRB). The PRB is one of the largest drainage basins in Tanzania, with its watershed exposed to multiple input sources of trace organic contaminants. Surface water and sediments were sampled from 12 representative stations of diverse characteristics and land-use practices, in three distinct seasons, and extracted by liquidliquid and Soxhlet extraction methods, respectively. Water samples were analyzed by GC-ECD for OCPs only, while sediment samples were analyzed for OCPs, PCBs and PBDEs by GC/MS. Seven compounds, dominated by HCH isomers (5104460 pg/L) and DDT analogs (1601460 pg/L),were detected in the water samples. These concentrations are far below the WHO guidelines for drinking water quality. A total of 42 compounds (8 OCPs, 28 PCB congeners and 6 PBDE congeners) were detected in the sediment samples. Their respective total concentration ranges were 24510,230; 35711,000 and 382175 pg/g dry weight. The spatial distribution patterns and Hierarchical Cluster Analysis reflected the impact of historical agricultural usage in sugarcane plantations (OCPs), and urbanization (PCBs and PBDEs). Risk assessment using sediment quality guidelines indicated no ecotoxicological risks. The results we have found provide preliminary data on levels of the organic contaminants in Pangani river basin as a new insight on the environmental quality of the area.
Keywords: A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Toxicological Centre
Impact Factor: 4.9
Times cited: 42
DOI: 10.1016/J.SCITOTENV.2012.12.083
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“Effect of high-dose N-acetylcysteine on airway geometry, inflammation, and oxidative stress in COPD patients”. de Backer J, Vos W, Van Holsbeke C, Vinchurkar S, Claes R, Parizel PM, de Backer W, International Journal Of Chronic Obstructive Pulmonary Disease 8, 569 (2013). http://doi.org/10.2147/COPD.S49307
Abstract: Background: Previous studies have demonstrated the potential beneficial effect of N-acetylcysteine (NAC) in chronic obstructive pulmonary disease (COPD). However, the required dose and responder phenotype remain unclear. The current study investigated the effect of high-dose NAC on airway geometry, inflammation, and oxidative stress in COPD patients. Novel functional respiratory imaging methods combining multislice computed tomography images and computer-based flow simulations were used with high sensitivity for detecting changes induced by the therapy. Methods: Twelve patients with Global Initiative for Chronic Obstructive Lung Disease stage II COPD were randomized to receive NAC 1800 mg or placebo daily for 3 months and were then crossed over to the alternative treatment for a further 3 months. Results: Significant correlations were found between image-based resistance values and glutathione levels after treatment with NAC (P = 0.011) and glutathione peroxidase at baseline (P = 0.036). Image-based resistance values appeared to be a good predictor for glutathione peroxidase levels after NAC (P = 0.02), changes in glutathione peroxidase levels (P = 0.035), and reduction in lobar functional residual capacity levels (P = 0.00084). In the limited set of responders to NAC therapy, the changes in airway resistance were in the same order as changes induced by budesonide/formoterol. Conclusion: A combination of glutathione, glutathione peroxidase, and imaging parameters could potentially be used to phenotype COPD patients who would benefit from addition of NAC to their current therapy. The findings of this small pilot study need to be confirmed in a larger pivotal trial.
Keywords: A1 Journal article; Biophysics and Biomedical Physics; Condensed Matter Theory (CMT); Antwerp Surgical Training, Anatomy and Research Centre (ASTARC); Laboratory Experimental Medicine and Pediatrics (LEMP)
Impact Factor: 3.157
Times cited: 21
DOI: 10.2147/COPD.S49307
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“Novel functional imaging of changes in small airways of patients treated with extrafine beclomethasone/formoterol”. Vos W, de Backer J, Poli G, De Volder A, Ghys L, Van Holsbeke C, Vinchurkar S, De Backer L, de Backer W, Respiration 86, 393 (2013). http://doi.org/10.1159/000347120
Abstract: Background: Inhaled formulations using extrafine particles of long-acting beta(2)-agonists and corticosteroids were developed to optimize asthma treatment. Findings that these combinations reach and treat smaller airways more effectively are predominantly based on general non-specific outcomes with little information on regional characteristics. Objectives: This study aims to assess long-term effects of extrafine beclomethasone/formoterol on small airways of asthmatic patients using novel functional imaging methods. Methods: Twenty-four stable asthma patients were subdivided into three groups (steroid naive, n = 7; partially controlled, n = 6; well controlled, n = 11). Current treatment was switched to a fixed combination of extrafine beclomethasone/formoterol (Foster (R); Chiesi Pharmaceuticals, Parma, Italy). Patients underwent lung function evaluation and thorax high-resolution computerized tomography (HRCT) scan. Local airway resistance was obtained from computational fluid dynamics (CFD). Results: After 6 months, the entire population showed improvement in pre-bronchodilation imaging parameters, including small airway volume (p = 0.0007), resistance (p = 0.011), and asthma control score (p = 0.016). Changes in small airway volume correlated with changes in asthma control score (p = 0.004). Forced expiratory volume in 1 s (p = 0.044) and exhaled nitric oxide (p = 0.040) also improved. Functional imaging provided more detail and clinical relevance compared to lung function tests, especially in the well-controlled group where only functional imaging parameters showed significant improvement, while the correlation with asthma control score remained. Conclusions: Extrafine beclomethasone/formoterol results in a significant reduction of small airway obstruction, detectable by functional imaging (HRCT/CFD). Changes in imaging parameters correlated significantly with clinically relevant improvements. This indicates that functional imaging is a useful tool for sensitive assessment of changes in the respiratory system after asthma treatment. Copyright (C) 2013 S. Karger AG, Basel
Keywords: A1 Journal article; Biophysics and Biomedical Physics; Condensed Matter Theory (CMT); Laboratory Experimental Medicine and Pediatrics (LEMP)
Impact Factor: 2.772
Times cited: 30
DOI: 10.1159/000347120
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“30-band k\cdot p model of electron and hole states in silicon quantum wells”. Čukarić, NA, Tadić, MZ, Partoens B, Peeters FM, Physical review : B : condensed matter and materials physics 88, 205306 (2013). http://doi.org/10.1103/PhysRevB.88.205306
Abstract: We modeled the electron and hole states in Si/SiO2 quantum wells within a basis of standing waves using the 30-band k . p theory. The hard-wall confinement potential is assumed, and the influence of the peculiar band structure of bulk silicon on the quantum-well sub-bands is explored. Numerous spurious solutions in the conduction-band and valence-band energy spectra are found and are identified to be of two types: (1) spurious states which have large contributions of the bulk solutions with large wave vectors (the high-k spurious solutions) and (2) states which originate mainly from the spurious valley outside the Brillouin zone (the extravalley spurious solutions). An algorithm to remove all those nonphysical solutions from the electron and hole energy spectra is proposed. Furthermore, slow and oscillatory convergence of the hole energy levels with the number of basis functions is found and is explained by the peculiar band mixing and the confinement in the considered quantum well. We discovered that assuming the hard-wall potential leads to numerical instability of the hole states computation. Nonetheless, allowing the envelope functions to exponentially decay in a barrier of finite height is found to improve the accuracy of the computed hole states.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 10
DOI: 10.1103/PhysRevB.88.205306
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“Adsorption and absorption of boron, nitrogen, aluminum, and phosphorus on silicene : stability and electronic and phonon properties”. Sivek J, Sahin H, Partoens B, Peeters FM, Physical review : B : condensed matter and materials physics 87, 085444 (2013). http://doi.org/10.1103/PhysRevB.87.085444
Abstract: Ab initio calculations within the density-functional theory formalism are performed to investigate the chemical functionalization of a graphene-like monolayer of siliconsilicenewith B, N, Al, or P atoms. The structural, electronic, magnetic, and vibrational properties are reported. The most preferable adsorption sites are found to be valley, bridge, valley and hill sites for B, N, Al, and P adatoms, respectively. All the relaxed systems with adsorbed/substituted atoms exhibit metallic behavior with strongly bonded B, N, Al, and P atoms accompanied by an appreciable electron transfer from silicene to the B, N, and P adatom/substituent. The Al atoms exhibit opposite charge transfer, with n-type doping of silicene and weaker bonding. The adatoms/substituents induce characteristic branches in the phonon spectrum of silicene, which can be probed by Raman measurements. Using molecular dynamics, we found that the systems under study are stable up to at least T=500 K. Our results demonstrate that silicene has a very reactive and functionalizable surface.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 169
DOI: 10.1103/PhysRevB.87.085444
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“Adsorption of alkali, alkaline-earth, and 3d transition metal atoms on silicene”. Sahin H, Peeters FM, Physical review : B : condensed matter and materials physics 87, 085423 (2013). http://doi.org/10.1103/PhysRevB.87.085423
Abstract: The adsorption characteristics of alkali, alkaline-earth, and transition metal adatoms on silicene, a graphene-like monolayer structure of silicon are analyzed by means of first-principles calculations. In contrast to graphene, interaction between the metal atoms and the silicene surface is quite strong due to its highly reactive buckled hexagonal structure. In addition to structural properties, we also calculate the electronic band dispersion, net magnetic moment, charge transfer, work function, and dipole moment of the metal adsorbed silicene sheets. Alkali metals, Li, Na, and K, adsorb to hollow sites without any lattice distortion. As a consequence of the significant charge transfer from alkalis to silicene, metalization of silicene takes place. Trends directly related to atomic size, adsorption height, work function, and dipole moment of the silicene/alkali adatom system are also revealed. We found that the adsorption of alkaline-earth metals on silicene is entirely different from their adsorption on graphene. The adsorption of Be, Mg, and Ca turns silicene into a narrow gap semiconductor. Adsorption characteristics of eight transition metals Ti, V, Cr, Mn, Fe, Co, Mo, and W are also investigated. As a result of their partially occupied d orbital, transition metals show diverse structural, electronic, and magnetic properties. Upon the adsorption of transition metals, depending on the adatom type and atomic radius, the system can exhibit metal, half-metal, and semiconducting behavior. For all metal adsorbates, the direction of the charge transfer is from adsorbate to silicene, because of its high surface reactivity. Our results indicate that the reactive crystal structure of silicene provides a rich playground for functionalization at nanoscale. DOI: 10.1103/PhysRevB.87.085423
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 281
DOI: 10.1103/PhysRevB.87.085423
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“The ageing effect in topological insulators : evolution of the surface electronic structure of Bi2Se3 upon K adsorption”. Park K, De Beule C, Partoens B, New journal of physics 15, 113031 (2013). http://doi.org/10.1088/1367-2630/15/11/113031
Abstract: Topological insulators (TIs) have attracted a lot of interest in recent years due to their topologically protected surface states, as well as exotic proximity-induced phenomena and device applications for TI heterostructures. Since the first experimental studies of TIs, angle-resolved photoemission spectra (ARPES) showed that the electronic structure of the topological surface states significantly changes as a function of time after cleavage. The origin and underlying mechanism of this ageing effect are still under debate, despite its importance. Here we investigate the evolution of the surface Dirac cone for Bi2Se3 films upon asymmetric potassium (K) adsorption, using density-functional theory and a tight-binding model. We find that the K adatoms induce short-ranged downward band bending within 2-3 nm from the surface, due to charge transfer from the adatoms to the TI. These findings are in contrast to earlier proposals in the literature, that propose a long-ranged downward band bending up to 15 nm from the surface. Furthermore, as the charge transfer increases, we find that a new Dirac cone, localized slightly deeper into the TI than the original one, appears at the K-adsorbed surface, originating from strong Rashba-split conduction-band states. Our results suggest possible reinterpretations of experiments because the new Dirac cone might have been observed in ARPES measurements instead of the original one that appears immediately after cleavage. Our findings are consistent with ARPES data and provide insight into building TI-heterostructure devices by varying the band-bending potential or film thickness.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.786
Times cited: 45
DOI: 10.1088/1367-2630/15/11/113031
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“All-electrical control of quantum gates for single heavy-hole spin qubits”. Szumniak P, Bednarek S, Pawlowski J, Partoens B, Physical review : B : condensed matter and materials physics 87, 195307 (2013). http://doi.org/10.1103/PhysRevB.87.195307
Abstract: In this paper several nanodevices which realize basic single heavy-hole qubit operations are proposed and supported by time-dependent self-consistent Poisson-Schrodinger calculations using a four band heavy-hole-light-hole model. In particular we propose a set of nanodevices which can act as Pauli X, Y, Z quantum gates and as a gate that acts similar to a Hadamard gate (i.e., it creates a balanced superposition of basis states but with an additional phase factor) on the heavy-hole spin qubit. We also present the design and simulation of a gated semiconductor nanodevice which can realize an arbitrary sequence of all these proposed single quantum logic gates. The proposed devices exploit the self-focusing effect of the hole wave function which allows for guiding the hole along a given path in the form of a stable solitonlike wave packet. Thanks to the presence of the Dresselhaus spin-orbit coupling, the motion of the hole along a certain direction is equivalent to the application of an effective magnetic field which induces in turn a coherent rotation of the heavy-hole spin. The hole motion and consequently the quantum logic operation is initialized only by weak static voltages applied to the electrodes which cover the nanodevice. The proposed gates allow for an all electric and ultrafast (tens of picoseconds) heavy-hole spin manipulation and give the possibility to implement a scalable architecture of heavy-hole spin qubits for quantum computation applications.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 14
DOI: 10.1103/PhysRevB.87.195307
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“Anomalous Raman spectra and thickness-dependent electronic properties of WSe2”. Sahin H, Tongay S, Horzum S, Fan W, Zhou J, Li J, Wu J, Peeters FM, Physical review : B : condensed matter and materials physics 87, 165409 (2013). http://doi.org/10.1103/PhysRevB.87.165409
Abstract: Typical Raman spectra of transition-metal dichalcogenides (TMDs) display two prominent peaks, E-2g and A(1g), that are well separated from each other. We find that these modes are degenerate in bulk WSe2 yielding one single Raman peak in contrast to other TMDs. As the dimensionality is lowered, the observed peak splits in two. In contrast, our ab initio calculations predict that the degeneracy is retained even for WSe2 monolayers. Interestingly, for minuscule biaxial strain, the degeneracy is preserved, but once the crystal symmetry is broken by a small uniaxial strain, the degeneracy is lifted. Our calculated phonon dispersion for uniaxially strained WSe2 shows a good match to the measured Raman spectrum, which suggests that uniaxial strain exists in WSe2 flakes, possibly induced during the sample preparation and/or as a result of the interaction between WSe2 and the substrate. Furthermore, we find that WSe2 undergoes an indirect-to-direct band-gap transition from bulk to monolayers, which is ubiquitous for semiconducting TMDs. These results not only allow us to understand the vibrational and electronic properties of WSe2, but also point to effects of the interaction between the monolayer TMDs and the substrate on the vibrational and electronic properties. DOI: 10.1103/PhysRevB.87.165409
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 365
DOI: 10.1103/PhysRevB.87.165409
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“Antiferromagnetism in hexagonal graphene structures : rings versus dots”. Grujić, M, Tadić, M, Peeters FM, Physical review : B : condensed matter and materials physics 87, 085434 (2013). http://doi.org/10.1103/PhysRevB.87.085434
Abstract: Themean-field Hubbard model is used to investigate the formation of the antiferromagnetic phase in hexagonal graphene rings with inner zigzag edges. The outer edge of the ring was taken to be either zigzag or armchair, and we found that both types of structures can have a larger antiferromagnetic interaction as compared with hexagonal dots. This difference could be partially ascribed to the larger number of zigzag edges per unit area in rings than in dots. Furthermore, edge states localized on the inner ring edge are found to hybridize differently than the edge states of dots, which results in important differences in the magnetism of graphene rings and dots. The largest staggered magnetization is found when the outer edge has a zigzag shape. However, narrow rings with armchair outer edge are found to have larger staggered magnetization than zigzag hexagons. The edge defects are shown to have the least effect on magnetization when the outer ring edge is armchair shaped. DOI: 10.1103/PhysRevB.87.085434
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 29
DOI: 10.1103/PhysRevB.87.085434
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“Bilayer graphene Hall bar with a pn-junction”. Milovanovic SP, Masir MR, Peeters FM, Journal of applied physics 114, 113706 (2013). http://doi.org/10.1063/1.4821264
Abstract: We investigate the magnetic field dependence of the Hall and the bend resistances for a ballistic Hall bar structure containing a pn-junction sculptured from a bilayer of graphene. The electric response is obtained using the billiard model, and we investigate the cases of bilayer graphene with and without a band gap. Two different conduction regimes are possible: (i) both sides of the junction have the same carrier type and (ii) one side of the junction is n-type while the other one is p-type. The first case shows Hall plateau-like features in the Hall resistance that fade away as the band gap opens. The second case exhibits a bend resistance that is asymmetric in magnetic field as a consequence of snake states along the pn-interface, where the maximum is shifted away from zero magnetic field.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 2.068
Times cited: 3
DOI: 10.1063/1.4821264
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“Braess paradox at the mesoscopic scale”. de Sousa AA, Chaves A, Farias GA, Peeters FM, Physical review : B : condensed matter and materials physics 88, 245417 (2013). http://doi.org/10.1103/PhysRevB.88.245417
Abstract: We theoretically demonstrate that the transport inefficiency recently found experimentally for branched-out mesoscopic networks can also be observed in a quantum ring of finite width with an attached central horizontal branch. This is done by investigating the time evolution of an electron wave packet in such a system. Our numerical results show that the conductivity of the ring does not necessary improve if one adds an extra channel. This ensures that there exists a quantum analog of the Braess paradox, originating from quantum scattering and interference.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 17
DOI: 10.1103/PhysRevB.88.245417
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“Cerenkov emission of terahertz acoustic-phonons from graphene”. Zhao CX, Xu W, Peeters FM, Applied physics letters 102, 222101 (2013). http://doi.org/10.1063/1.4808392
Abstract: We present a theoretical study of the electrical generation of acoustic-phonon emission from graphene at room temperature. The drift velocity (v(x)) and temperature of electrons driven by dc electric field (F-x) are determined by solving self-consistently the momentum-and energy-balance equations derived from the Boltzmann equation. We find that in the presence of impurity, acoustic-and optic-phonon scattering, v(x) can be much larger than the longitudinal (v(l)) and transverse (v(t)) sound velocities in graphene even within the linear response regime. As a result, although the acoustic Cerenkov effect cannot be obviously seen in the analytical formulas, the enhanced acoustic-phonon emission can be observed with increasing F-x when v(x) > v(l) and v > v(t). The frequency of acoustic-phonon emission from graphene can be above 10 THz, which is much higher than that generated from conventional semiconductor systems. This study is pertinent to the application of graphene as hypersonic devices such as terahertz sound sources. (C) 2013 AIP Publishing LLC.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.411
Times cited: 25
DOI: 10.1063/1.4808392
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“Conductance maps of quantum rings due to a local potential perturbation”. Petrovic MD, Peeters FM, Chaves A, Farias GA, Journal of physics : condensed matter 25, 495301 (2013). http://doi.org/10.1088/0953-8984/25/49/495301
Abstract: We performed a numerical simulation of the dynamics of a Gaussian shaped wavepacket inside a small sized quantum ring, smoothly connected to two leads and exposed to a perturbing potential of a biased atomic force microscope tip. Using the Landauer formalism, we calculated conductance maps of this system in the case of single and two subband transport. We explain the main features in the conductance maps as due to the AFM tip influence on the wavepacket phase and amplitude. In the presence of an external magnetic field, the tip modifies the phi(0) periodic Aharonov-Bohm oscillation pattern into a phi(0)/2 periodic Al'tshuler-Aronov-Spivak oscillation pattern. Our results in the case of multiband transport suggest tip selectivity to higher subbands, making them more observable in the total
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 2.649
Times cited: 12
DOI: 10.1088/0953-8984/25/49/495301
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“Confinement effects on electron and phonon degrees of freedom in nanofilm superconductors : a Green function approach”. Saniz R, Partoens B, Peeters FM, Physical review : B : condensed matter and materials physics 87, 064510 (2013). http://doi.org/10.1103/PhysRevB.87.064510
Abstract: The Green function approach to the Bardeen-Cooper-Schrieffer theory of superconductivity is used to study nanofilms. We go beyond previous models and include effects of confinement on the strength of the electron-phonon coupling as well as on the electronic spectrum and on the phonon modes. Within our approach, we find that in ultrathin films, confinement effects on the electronic screening become very important. Indeed, contrary to what has been advanced in recent years, the sudden increases of the density of states when new bands start to be occupied as the film thickness increases, tend to suppress the critical temperature rather than to enhance it. On the other hand, the increase of the number of phonon modes with increasing number of monolayers in the film leads to an increase in the critical temperature. As a consequence, the superconducting critical parameters in such nanofilms are determined by these two competing effects. Furthermore, in sufficiently thin films, the condensate consists of well-defined subcondensates associated with the occupied bands, each with a distinct coherence length. The subcondensates can interfere constructively or destructively giving rise to an interference pattern in the Cooper pair probability density.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 6
DOI: 10.1103/PhysRevB.87.064510
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“Controlling magnetic flux motion by arrays of zigzag-arranged magnetic bars”. Kapra AV, Misko VR, Peeters FM, Superconductor science and technology 26, 025011 (2013). http://doi.org/10.1088/0953-2048/26/2/025011
Abstract: Recent advances in manufacturing arrays of artificial pinning sites, i.e., antidots, blind holes and magnetic dots, allowed an effective control of magnetic flux in superconductors. An array of magnetic bars deposited on top of a superconducting film was shown to display different pinning regimes depending on the direction of the in-plane magnetization of the bars. Changing the sign of their magnetization results in changes in the induced magnetic pinning potentials. By numerically solving the time-dependent Ginzburg-Landau equations in a superconducting film with periodic arrays of zigzag-arranged magnetic bars, we revealed various flux dynamics regimes. In particular, we demonstrate flux pinning and flux flow, depending on the direction of the magnetization of the magnetic bars. Remarkably, the revealed different flux-motion regimes are associated with different mechanisms of vortex-antivortex dynamics. For example, we found that for an 'antiparallel' configuration of magnetic bars this dynamics involves a repeating vortex-antivortex generation and annihilation. We show that the depinning transition and the onset of flux flow can be manipulated by the magnetization of the bars and the geometry of the array. This provides an effective control of the depinning critical current that can be useful for possible fluxonics applications.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 2.878
Times cited: 5
DOI: 10.1088/0953-2048/26/2/025011
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“Current-induced cutting and recombination of magnetic superconducting vortex loops in mesoscopic superconductor-ferromagnet heterostructures”. Berdiyorov GR, Doria MM, de Romaguera ARC, Milošević, MV, Brandt EH, Peeters FM, Physical review : B : condensed matter and materials physics 87, 184508 (2013). http://doi.org/10.1103/PhysRevB.87.184508
Abstract: Vortex loops are generated by the inhomogeneous stray field of a magnetic dipole on top of a current-carrying mesoscopic superconductor. Cutting and recombination processes unfold under the applied drive, resulting in periodic voltage oscillations across the sample. We show that a direct and detectable consequence of the cutting and recombination of these vortex loops in the present setup is the onset of vortices at surfaces where they were absent prior to the application of the external current. The nonlinear dynamics of vortex loops is studied within the time-dependent Ginzburg-Landau theory to describe the profound three-dimensional features of their time evolution.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 13
DOI: 10.1103/PhysRevB.87.184508
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“Diffusion of interacting particles in discrete geometries”. Becker T, Nelissen K, Cleuren B, Partoens B, van den Broeck C, Physical review letters 111, 110601 (2013). http://doi.org/10.1103/PhysRevLett.111.110601
Abstract: We evaluate the self-diffusion and transport diffusion of interacting particles in a discrete geometry consisting of a linear chain of cavities, with interactions within a cavity described by a free-energy function. Exact analytical expressions are obtained in the absence of correlations, showing that the self-diffusion can exceed the transport diffusion if the free-energy function is concave. The effect of correlations is elucidated by comparison with numerical results. Quantitative agreement is obtained with recent experimental data for diffusion in a nanoporous zeolitic imidazolate framework material, ZIF-8.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 8.462
Times cited: 22
DOI: 10.1103/PhysRevLett.111.110601
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“Doping effect on the adsorption of NH3 molecule onto graphene quantum dot : from the physisorption to the chemisorption”. Seyed-Talebi SM, Beheshtian J, Neek-Amal M, Journal of applied physics 114, 124307 (2013). http://doi.org/10.1063/1.4822165
Abstract: The adsorption of ammonia molecule onto a graphene hexagonal flake, aluminum (Al) and boron (B) doped graphene flakes (graphene quantum dots, GQDs) are investigated using density functional theory. We found that NH3 molecule is absorbed to the hollow site through the physisorption mechanism without altering the electronic properties of GQD. However, the adsorption energy of NH3 molecule onto the Al- and B-doped GQDs increases with respect GQD resulting chemisorption. The adsorption of NH3 onto the Al-doped and B-doped GQDs makes graphene locally buckled, i.e., B-doped and Al-doped GQDs are not planar. The adsorption mechanism onto a GQD is different than that of graphene. This study reveals important features of the edge passivation and doping effects of the adsorption mechanism of external molecules onto the graphene quantum dots. (C) 2013 AIP Publishing LLC.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 2.068
Times cited: 10
DOI: 10.1063/1.4822165
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“Dynamics of self-organized driven particles with competing range interaction”. Zhao HJ, Misko VR, Peeters FM, Physical review : E : statistical, nonlinear, and soft matter physics 88, 022914 (2013). http://doi.org/10.1103/PhysRevE.88.022914
Abstract: Nonequilibrium self-organized patterns formed by particles interacting through competing range interaction are driven over a substrate by an external force. We show that, with increasing driving force, the preexisted static patterns evolve into dynamic patterns either via disordered phase or depinned patterns or via the formation of nonequilibrium stripes. Strikingly, the stripes are formed either in the direction of the driving force or in the transverse direction, depending on the pinning strength. The revealed dynamical patterns are summarized in a dynamical phase diagram.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 2.366
Times cited: 23
DOI: 10.1103/PhysRevE.88.022914
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