|
“A titanium(IV)-based metal-organic framework featuring defect-rich Ti-O sheets as an oxidative desulfurization catalyst”. Smolders S, Willhammar T, Krajnc A, Şentosun K, Wharmby MT, Lomachenko KA, Bals S, Mali G, Roeffaers MBJ, De Vos DE, Bueken B, Angewandte Chemie: international edition in English 58, 9160 (2019). http://doi.org/10.1002/ANIE.201904347
Abstract: While titanium-based metal-organic frameworks (MOFs) have been widely studied for their (photo) catalytic potential, only a few Ti-IV MOFs have been reported owing to the high reactivity of the employed titanium precursors. The synthesis of COK-47 is now presented, the first Ti carboxylate MOF based on sheets of (TiO6)-O-IV octahedra, which can be synthesized with a range of different linkers. COK-47 can be synthesized as an inherently defective nanoparticulate material, rendering it a highly efficient catalyst for the oxidation of thiophenes. Its structure was determined by continuous rotation electron diffraction and studied in depth by X-ray total scattering, EXAFS, and solid-state NMR. Furthermore, its photoactivity was investigated by electron paramagnetic resonance and demonstrated by catalytic photodegradation of rhodamine 6G.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 11.994
Times cited: 97
DOI: 10.1002/ANIE.201904347
|
|
|
“Energy Level Alignment and Cation Charge States at the LaFeO3/LaMnO3(001) Heterointerface”. Smolin SY, Choquette AK, Wilks RG, Gauquelin N, Félix R, Gerlach D, Ueda S, Krick AL, Verbeeck J, Bär M, Baxter JB, May SJ, Advanced Materials Interfaces 4, 1700183 (2017). http://doi.org/10.1002/admi.201700183
Abstract: The electronic properties of LaFeO 3 /LaMnO 3 epitaxial heterojunctions are investigated to determine the valence and conduction band offsets and the nominal Mn and Fe valence states at the interface. Studying a systematic series of (LaFeO 3 ) n /(LaMnO 3 ) m bilayers (m ≈ 50) epitaxially grown in the (001) orientation using molecular beam epitaxy, layer-resolved electron energy loss spectroscopy reveals a lack of significant interfacial charge transfer, with a nominal 3+ valence state observed for both Mn and Fe across the interface. Through a combination of variable angle spectroscopic ellipsometry and hard X-ray photoelectron spectroscopy, type I energy level alignments are obtained at the LaFeO 3 /LaMnO 3 interface with positive valence and conduction band offsets of (1.20 ± 0.07) eV and (0.5–0.7 ± 0.3) eV, respectively, with minimal band bending. Variable temperature resistivity measurements reveal that the bilayers remain insulating and that the presence of the heterojunction does not result in a conducting interface.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 4.279
Times cited: 14
DOI: 10.1002/admi.201700183
|
|
|
“Asymptotic expansions in the path integral approach to the bipolaron problem”. Smondyrev MA, Devreese JT, Peeters FM, Physical review : B : condensed matter and materials physics 51, 15008 (1995). http://doi.org/10.1103/PhysRevB.51.15008
Keywords: A1 Journal article; Condensed Matter Theory (CMT); Theory of quantum systems and complex systems
Impact Factor: 3.736
Times cited: 32
DOI: 10.1103/PhysRevB.51.15008
|
|
|
“Equivalence of 3D bipolarons in a strong magnetic field to 1D bipolarons”. Smondyrev MA, Kochetov EA, Verbist G, Peeters FM, Devreese JT, Europhysics letters 19, 519 (1992). http://doi.org/10.1209/0295-5075/19/6/013
Keywords: A1 Journal article; Condensed Matter Theory (CMT); Theory of quantum systems and complex systems
Impact Factor: 2.095
Times cited: 17
DOI: 10.1209/0295-5075/19/6/013
|
|
|
“Exact equations for large bipolarons in the strong-coupling limit”. Smondyrev MA, Peeters FM, Vansant P, Devreese JT, Journal of physics: A: mathematical and general 27, 7925 (1994)
Keywords: A1 Journal article; Condensed Matter Theory (CMT); Theory of quantum systems and complex systems
Times cited: 17
|
|
|
“Stability criterion for large bipolarons in a polaron-gas background”. Smondyrev MA, Shanenko AA, Devreese JT, Physical review : B : condensed matter and materials physics 63, 024302 (2001)
Keywords: A1 Journal article; Condensed Matter Theory (CMT); Theory of quantum systems and complex systems
Impact Factor: 3.836
|
|
|
“Nonlinear Schrödinger equation on a circle”. Smondyrev MA, Vansant P, Peeters FM, Devreese JT, Physical review : B : condensed matter and materials physics 52, 11231 (1995). http://doi.org/10.1103/PhysRevB.52.11231
Abstract: The nonlinear Schrodinger equation is solved on an infinitesimal thin ring or circle. We obtained the exact real wave functions with their corresponding energies for the ground state and the excited states. Critical values of the circle perimeter are found at which the ground state changes its structure and additional higher excited states appear. Also, the complex wave functions that correspond to energy levels with finite angular momentum are studied.
Keywords: A1 Journal article; Condensed Matter Theory (CMT); Theory of quantum systems and complex systems
Impact Factor: 3.736
Times cited: 5
DOI: 10.1103/PhysRevB.52.11231
|
|
|
“Nonlinear Schrödinger equation on a ring”. Smondyrev MA, Vansant P, Peeters FM, Devreese JT, JINR communications (1994)
Keywords: A3 Journal article; Condensed Matter Theory (CMT); Theory of quantum systems and complex systems
|
|
|
“Stability of multipolaron matter”. Smondyrev MA, Verbist G, Peeters FM, Devreese JT, Physical review : B : condensed matter and materials physics 47, 2596 (1993). http://doi.org/10.1103/PhysRevB.47.2596
Keywords: A1 Journal article; Condensed Matter Theory (CMT); Theory of quantum systems and complex systems
Impact Factor: 3.736
Times cited: 10
DOI: 10.1103/PhysRevB.47.2596
|
|
|
“Networking strategies of the microscopy community for improved utilisation of advanced instruments : (3) two European initiatives to support TEM infrastructures and promote electron microscopy over Europe, ESTEEM (20062011) and ESTEEM 2 (20122016)”. Snoeck E, Van Tendeloo G, Comptes rendus : physique 15, 281 (2014). http://doi.org/10.1016/j.crhy.2013.12.002
Abstract: The ESTEEM consortium of electron microscopy laboratories for materials science and solid-state physics has been created as an EU-supported delocalized infrastructure (I3) to bring together the major electron microscopy centres in Europe. Its main objectives were to develop networking, to offer transnational access to these centres with specialized and complementary techniques and skills and to upgrade in close collaboration different technical and methodological aspects such as tomography, spectroscopy, holography, detectors, and specimen holders. These efforts were aimed to strengthen the position of European microscopy and to generate new technologies potentially of high relevance in many domains identified as strategic. Following the success of the first program, ESTEEM has been reconducted in 2012 for four more years with an enlarged set of partners.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 2.048
DOI: 10.1016/j.crhy.2013.12.002
|
|
|
Snoeckx R (2017) Plasma technology : a novel solution for CO2 conversion? Antwerpen
Keywords: Doctoral thesis; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
|
|
|
“Plasma-based dry reforming : a computational study ranging from the nanoseconds to seconds time scale”. Snoeckx R, Aerts R, Tu X, Bogaerts A, The journal of physical chemistry: C : nanomaterials and interfaces 117, 4957 (2013). http://doi.org/10.1021/jp311912b
Abstract: We present a computational study for the conversion of CH4 and CO2 into value-added chemicals, i.e., the so-called dry reforming of methane, in a dielectric barrier discharge reactor. A zero-dimensional chemical kinetics model is applied to study the plasma chemistry in a 1:1 CH4/CO2 mixture. The calculations are first performed for one microdischarge pulse and its afterglow, to study in detail the chemical pathways of the conversion. Subsequently, long time-scale simulations are carried out, corresponding to real residence times in the plasma, assuming a large number of consecutive microdischarge pulses, to mimic the conditions of the filamentary discharge regime in a dielectric barrier discharge (DBD) reactor. The conversion of CH4 and CO2 as well as the selectivity of the formed products and the energy cost and energy efficiency of the process are calculated and compared to experiments for a range of different powers and gas flows, and reasonable agreement is reached.
Keywords: A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 4.536
Times cited: 118
DOI: 10.1021/jp311912b
|
|
|
“Plasma technology &ndash, a novel solution for CO2conversion?”.Snoeckx R, Bogaerts A, Chemical Society reviews 46, 5805 (2017). http://doi.org/10.1039/C6CS00066E
Abstract: CO2 conversion into value-added chemicals and fuels is considered as one of the great challenges of the 21st century. Due to the limitations of the traditional thermal approaches, several novel technologies are being developed. One promising approach in this field, which has received little attention to date, is plasma
technology. Its advantages include mild operating conditions, easy upscaling, and gas activation by energetic electrons instead of heat. This allows thermodynamically difficult reactions, such as CO2 splitting and the dry reformation of methane, to occur with reasonable energy cost. In this review, after exploring the traditional thermal approaches, we have provided a brief overview of the fierce competition between various novel approaches in a quest to find the most effective and efficient CO2 conversion technology. This is needed to critically assess whether plasma technology can be successful in an already crowded arena. The following questions need to be answered in this regard: are there key advantages to using plasma technology over other novel approaches, and if so, what is the flip side to the use of this technology? Can plasma technology be successful on its own, or can synergies be achieved by combining it with other technologies? To answer
these specific questions and to evaluate the potentials and limitations of plasma technology in general, this review presents the current state-of-the-art and a critical assessment of plasma-based CO2 conversion, as well as the future challenges for its practical implementation.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 38.618
Times cited: 168
DOI: 10.1039/C6CS00066E
|
|
|
“CO2conversion in a dielectric barrier discharge plasma: N2in the mix as a helping hand or problematic impurity?”.Snoeckx R, Heijkers S, Van Wesenbeeck K, Lenaerts S, Bogaerts A, Energy &, environmental science 9, 999 (2016). http://doi.org/10.1039/C5EE03304G
Abstract: Carbon dioxide conversion and utilization has gained significant interest over the years. A novel gas conversion technique with great potential in this area is plasma technology. A lot of research has already been performed, but mostly on pure gases. In reality, N2 will always be an important impurity in effluent
gases. Therefore, we performed an extensive combined experimental and computational study on the effect of N2 in the range of 1–98% on CO2 splitting in dielectric barrier discharge (DBD) plasma. The presence of up to 50% N2 in the mixture barely influences the effective (or overall) CO2 conversion and energy efficiency, because the N2 metastable molecules enhance the absolute CO2 conversion, and this compensates for the lower CO2 fraction in the mixture. Higher N2 fractions, however, cause a drop in the CO2 conversion and energy efficiency. Moreover, in the entire CO2/N2 mixing ratio, several harmful compounds, i.e., N2O and NOx compounds, are produced in the range of several 100 ppm. The reaction pathways for the formation of these compounds are explained based on a kinetic analysis, which allows proposing solutions on how to prevent the formation of these harmful compounds.
Keywords: A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Sustainable Energy, Air and Water Technology (DuEL)
Impact Factor: 29.518
Times cited: 68
DOI: 10.1039/C5EE03304G
|
|
|
“The Quest for Value-Added Products from Carbon Dioxide and Water in a Dielectric Barrier Discharge: A Chemical Kinetics Study”. Snoeckx R, Ozkan A, Reniers F, Bogaerts A, Chemsuschem 10, 409 (2017). http://doi.org/10.1002/cssc.201601234
Abstract: Recycling of carbon dioxide by its conversion into value-added products has gained significant interest owing to the role it can play for use in an anthropogenic carbon cycle. The combined conversion with H2O could even mimic the natural photosynthesis process. An interesting gas conversion technique currently being considered in the field of CO2 conversion is plasma technology. To investigate whether it is also promising for this combined conversion, we performed a series of experiments and developed a chemical kinetics plasma chemistry model for a deeper understanding of the process. The main products formed were the syngas components CO and H2, as well as O2 and H2O2, whereas methanol formation was only observed in the parts-per-billion to parts-per-million range. The syngas ratio, on the other hand, could easily be controlled by varying both the water content and/or energy input. On the basis of the model, which was validated with experimental results, a chemical kinetics analysis was performed, which allowed the construction and investigation of the different pathways leading to the observed experimental results and which helped to clarify these results. This approach allowed us to evaluate this technology on the basis of its underlying chemistry and to propose solutions on how to further improve the formation of value-added products by using plasma technology.
Keywords: A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 7.226
Times cited: 25
DOI: 10.1002/cssc.201601234
|
|
|
“Plasma-based liquefaction of methane: The road from hydrogen production to direct methane liquefaction”. Snoeckx R, Rabinovich A, Dobrynin D, Bogaerts A, Fridman A, Plasma processes and polymers 14, 1600115 (2017). http://doi.org/10.1002/ppap.201600115
Abstract: For the energy industry, a process that is able to transform methane—being the prime component of natural gas—efficiently into a liquid product would be equivalent to a goose with golden eggs. As such it is no surprise that research efforts in this field already date back to the nineteen hundreds. Plasma technology can be considered to be a novel player in this field, but nevertheless one with great potential. Over the past decades this technology has evolved from sole hydrogen production, over indirect methane liquefaction to eventually direct plasma-assisted methane liquefaction processes. An overview of this evolution and these processes is presented, from which it becomes clear that the near future probably lies with the direct two phase plasma-assisted methane liquefaction and the far future with the direct oxidative methane liquefaction.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 2.846
Times cited: 16
DOI: 10.1002/ppap.201600115
|
|
|
“Influence of N2 concentration in a CH4/N2 dielectric barrier discharge used for CH4 conversion into H2”. Snoeckx R, Setareh M, Aerts R, Simon P, Maghari A, Bogaerts A, International journal of hydrogen energy 38, 16098 (2013). http://doi.org/10.1016/j.ijhydene.2013.09.136
Abstract: We present a combined study of experimental and computational work for a dielectric barrier discharge (DBD) used for CH4 conversion into H2. More specifically, we investigated the influence of N2 as an impurity (150,000 ppm) and as additive gas (199%) on the CH4 conversion and H2 yield. For this purpose, a zero-dimensional chemical kinetics model is applied to study the plasma chemistry. The calculated conversions and yields for various gas mixing ratios are compared to the obtained experimental values, and good agreement is achieved. The study reveals the significance of the View the MathML source and View the MathML source metastable states for the CH4 conversion into H2, based on a kinetic analysis of the reaction chemistry.
Keywords: A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 3.582
Times cited: 40
DOI: 10.1016/j.ijhydene.2013.09.136
|
|
|
“Suppressing the formation of NOxand N2O in CO2/N2dielectric barrier discharge plasma by adding CH4: scavenger chemistry at work”. Snoeckx R, Van Wesenbeeck K, Lenaerts S, Cha MS, Bogaerts A, Sustainable Energy &, Fuels 3, 1388 (2019). http://doi.org/10.1039/C8SE00584B
Abstract: The need for carbon negative technologies led to the development of a wide array of novel CO<sub>2</sub>conversion techniques. Most of them either rely on high temperatures or generate highly reactive O species, which can lead to the undesirable formation of NO<sub>x</sub>and N<sub>2</sub>O when the CO<sub>2</sub>feeds contain N<sub>2</sub>. Here, we show that, for plasma-based CO<sub>2</sub>conversion, adding a hydrogen source, as a chemical oxygen scavenger, can suppress their formation,<italic>in situ</italic>. This allows the use of low-cost N<sub>2</sub>containing (industrial and direct air capture) feeds, rather than expensive purified CO<sub>2</sub>. To demonstrate this, we add CH<sub>4</sub>to a dielectric barrier discharge plasma used for converting impure CO<sub>2</sub>. We find that when adding a stoichiometric amount of CH<sub>4</sub>, 82% less NO<sub>2</sub>and 51% less NO are formed. An even higher reduction (96 and 63%) can be obtained when doubling this amount. However, in that case the excess radicals promote the formation of by-products, such as HCN, NH<sub>3</sub>and CH<sub>3</sub>OH. Thus, we believe that by using an appropriate amount of chemical scavengers, we can use impure CO<sub>2</sub>feeds, which would bring us closer to ‘real world’ conditions and implementation.
Keywords: A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Sustainable Energy, Air and Water Technology (DuEL)
DOI: 10.1039/C8SE00584B
|
|
|
“Plasma-based multi-reforming for Gas-To-Liquid: tuning the plasma chemistry towards methanol”. Snoeckx R, Wang W, Zhang X, Cha MS, Bogaerts A, Scientific reports 8, 15929 (2018). http://doi.org/10.1038/s41598-018-34359-x
Abstract: Because of its unique properties, plasma technology has gained much prominence in the
microelectronics industry. Recently, environmental and energy applications of plasmas have gained a lot of attention. In this area, the focus is on converting CO 2 and reforming hydrocarbons, with the goal of developing an efficient single-step ‘gas-to-liquid’ (GTL) process. Here we show that applying tri-reforming principles to plasma—further called ‘plasma-based multi-reforming’—allows us to better control the plasma chemistry and thus the formed products. To demonstrate this, we used chemical kinetics calculations supported by experiments and reveal that better control of the plasma chemistry can be achieved by adding O 2 or H 2 O to a mixture containing CH 4 and CO 2 (diluted in N 2 ). Moreover, by adding O 2 and H 2 O simultaneously, we can tune the plasma chemistry even further, improving the conversions, thermal efficiency and methanol yield. Unlike thermocatalytic reforming, plasma-based reforming is capable of producing methanol in a single step; and compared with traditional plasma-based dry reforming, plasma-based multi-reforming increases the methanol yield by more than seven times and the thermal efficiency by 49%, as revealed by our model calculations. Thus, we believe that by using plasma-based multi-reforming, ‘gas-to-liquid’ conversion may be made efficient and scalable.
Keywords: A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 4.259
DOI: 10.1038/s41598-018-34359-x
|
|
|
“Plasma-based dry reforming : improving the conversion and energy efficiency in a dielectric barrier discharge”. Snoeckx R, Zeng YX, Tu X, Bogaerts A, RSC advances 5, 29799 (2015). http://doi.org/10.1039/C5RA01100K
Abstract: Dry reforming of methane has gained significant interest over the years. A novel reforming technique with great potential is plasma technology. One of its drawbacks, however, is energy consumption. Therefore, we performed an extensive computational study, supported by experiments, aiming to identify the influence of the operating parameters (gas mixture, power, residence time and frequency) of a dielectric barrier discharge plasma on the conversion and energy efficiency, and to investigate which of these parameters lead to the most promising results and whether these are eventually sufficient for industrial implementation. The best results, in terms of both energy efficiency and conversion, are obtained at a specific energy input (SEI) of 100 J cm−3, a 1090 CH4CO2 ratio, 10 Hz, a residence time of 1 ms, resulting in a total conversion of 84% and an energy efficiency of 8.5%. In general, increasing the CO2 content in the gas mixture leads to a higher conversion and energy efficiency. The SEI couples the effect of the power and residence time, and increasing the SEI always results in a higher conversion, but somewhat lower energy efficiencies. The effect of the frequency is more complicated: we observed that the product of frequency (f) and residence time (τ), being a measure for the total number of micro-discharge filaments which the gas molecules experience when passing through the reactor, was critical. For most cases, a higher number of filaments yields higher values for conversion and energy efficiency. To benchmark our model predictions, we also give an overview of measured conversions and energy efficiencies reported in the literature, to indicate the potential for improvement compared to the state-of-the art. Finally, we identify the limitations as well as the benefits and future possibilities of plasma technology.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 3.108
Times cited: 67
DOI: 10.1039/C5RA01100K
|
|
|
Sobrino Ferná,ndez M (2016) Confinement induced assembly of anisotropic particles : patchy colloids and water molecules. Antwerpen
Keywords: Doctoral thesis; Condensed Matter Theory (CMT)
|
|
|
“Self-assembly of Janus particles confined in a channel”. Sobrino Fernandez M, Misko VR, Peeters FM, Physical review : E : statistical, nonlinear, and soft matter physics 89, 022306 (2014). http://doi.org/10.1103/PhysRevE.89.022306
Abstract: Janus particles present an important class of building blocks for directional assembly. These are compartmentalized colloids with two different hemispheres. Here, we consider a two-dimensional model of Janus disks consisting of a hydrophobic semicircle and an electro-negatively charged one. Placed in a solution, the hydrophobic sides will attract each other while the charged sides will give rise to a repulsive force. Using molecular dynamics simulations, we study the morphology of these particles when confined in a channel-like environment using a one dimensional harmonic confinement potential. The interest to this system is first of all due to the fact that it could serve as a simple model for membrane formation. Indeed, the recently synthesized new class of artificial amphiphiles, known as Janus dendrimers, were shown to self-assemble in bilayer structures mimicking biological membranes. In turn, Janus particles that combine the amphiphilicity and colloidal rigidity serve as a good model for Janus dendrimers. A variety of ordered membrane-like morphologies are found consisting of single and multiple chain configurations with different orientations of the particles with respect to each other that we summarize in a phase diagram.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 2.366
Times cited: 11
DOI: 10.1103/PhysRevE.89.022306
|
|
|
“Self-assembly of Janus particles into helices with tunable pitch”. Sobrino Fernandez M, Misko VR, Peeters FM, Physical review : E : statistical, nonlinear, and soft matter physics 92, 042309 (2015). http://doi.org/10.1103/PhysRevE.92.042309
Abstract: Janus particles present an important class of building blocks for directional assembly. These are compartmentalized colloids with two different hemispheres. In this work we consider a three-dimensional model of Janus spheres that contain one hydrophobic and one charged hemisphere. Using molecular dynamics simulations, we study the morphology of these particles when confined in a channel-like environment. The interplay between the attractive and repulsive forces on each particle gives rise to a rich phase space where the relative orientation of each particle plays a dominant role in the formation of large-scale clusters. The interest in this system is primarily due to the fact that it could give a better understanding of the mechanisms of the formation of polar membranes. A variety of ordered membranelike morphologies is found consisting of single and multiple connected chain configurations. The helicity of these chains can be chosen by simply changing the salt concentration of the solution. Special attention is given to the formation of Bernal spirals. These helices are composed of regular tetrahedra and are known to exhibit nontrivial translational and rotational symmetry.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 2.366
Times cited: 18
DOI: 10.1103/PhysRevE.92.042309
|
|
|
“AA-stacked bilayer square ice between graphene layers”. Sobrino Fernandez MM, Neek-Amal M, Peeters FM, Physical review : B : condensed matter and materials physics 92, 245428 (2015). http://doi.org/10.1103/PhysRevB.92.245428
Abstract: Water confined between two graphene layers with a separation of a few A forms a layered two-dimensional ice structure. Using large scale molecular dynamics simulations with the adoptable ReaxFF interatomic potential we found that flat monolayer ice with a rhombic-square structure nucleates between the graphene layers which is nonpolar and nonferroelectric. We provide different energetic considerations and H-bonding results that explain the interlayer and intralayer properties of two-dimensional ice. The controversial AA stacking found experimentally [Algara-Siller et al., Nature (London) 519, 443 (2015)] is consistent with our minimum-energy crystal structure of bilayer ice. Furthermore, we predict that an odd number of layers of ice has the same lattice structure as monolayer ice, while an even number of ice layers exhibits the square ice AA stacking of bilayer ice.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 40
DOI: 10.1103/PhysRevB.92.245428
|
|
|
“Stacking-dependent topological magnons in bilayer CrI₃”. Soenen M, Bacaksiz C, Menezes RM, Milošević, MV, Physical review materials 7, 024421 (2023). http://doi.org/10.1103/PHYSREVMATERIALS.7.024421
Abstract: Motivated by the potential of atomically thin magnets towards achieving tunable high-frequency magnonics, we detail the spin-wave dispersion of bilayer CrI3. We demonstrate that the magnonic behavior of the bilayer strongly depends on its stacking configuration and the interlayer magnetic ordering, where a topological band gap opens in the dispersion caused by the Dzyaloshinskii-Moriya and Kitaev interactions, classifying bilayer CrI3 as a topological magnon insulator. We further reveal that both the size and the topology of the band gap in a CrI3 bilayer with an antiferromagnetic interlayer ordering are tunable by an external magnetic field.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.4
DOI: 10.1103/PHYSREVMATERIALS.7.024421
|
|
|
“Tunable magnon topology in monolayer CrI₃, under external stimuli”. Soenen M, Milošević, MV, Physical review materials 7, 084402 (2023). http://doi.org/10.1103/PHYSREVMATERIALS.7.084402
Abstract: Two-dimensional (2D) honeycomb ferromagnets, such as monolayer chromium trihalides, are predicted to behave as topological magnon insulators, characterized by an insulating bulk and topologically protected edge states, giving rise to a thermal magnon Hall effect. Here we report the behavior of the topological magnons in monolayer CrI3 under external stimuli, including biaxial and uniaxial strain, electric gating, as well as in-plane and out-of-plane magnetic field, revealing that one can thereby tailor the magnetic states as well as the size and the topology of the magnonic bandgap. These findings broaden the perspective of using 2D magnetic materials to design topological magnonic devices.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.4
DOI: 10.1103/PHYSREVMATERIALS.7.084402
|
|
|
“Electrical control of the chemical bonding of fluorine on graphene”. Sofo JO, Suarez AM, Usaj G, Cornaglia PS, Hernández-Nieves AD, Balseiro CA, Physical review : B : condensed matter and materials physics 83, 081411 (2011). http://doi.org/10.1103/PhysRevB.83.081411
Abstract: We study the electronic structure of diluted F atoms chemisorbed on graphene using density functional theory calculations. We show that the nature of the chemical bonding of a F atom adsorbed on top of a C atom in graphene strongly depends on carrier doping. In neutral samples the F impurities induce a sp(3)-like bonding of the C atom below, generating a local distortion of the hexagonal lattice. As the graphene is electron-doped, the C atom retracts back to the graphene plane and for high doping (10(14) cm(-2)) its electronic structure corresponds to a nearly pure sp(2) configuration. We interpret this sp(3)-sp(2) doping-induced crossover in terms of a simple tight-binding model and discuss the physical consequences of this change.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 65
DOI: 10.1103/PhysRevB.83.081411
|
|
|
“ALN nanoparticles XANES analysis: local atomic and electronic structure”. Soldatov A, Yalovega G, Smolentsev G, Kravtsova A, Lamoen D, Balasubramanian C, Marcelli A, Cinque G, Bellucci S, Nuclear Instruments &, Methods In Physics Research Section A-Accelerators Spectrometers Detectors And Associated Equipment 575, 85 (2007). http://doi.org/10.1016/j.nima.2007.01.031
Keywords: A1 Journal article; Electron Microscopy for Materials Science (EMAT);
Impact Factor: 1.362
Times cited: 3
DOI: 10.1016/j.nima.2007.01.031
|
|
|
“Local structure and oxidation state of uranium in some ternary oxides: X-ray absorption analysis”. Soldatov AV, Lamoen D, Konstantinović, MJ, van den Berghe S, Scheinost AC, Verwerft M, Journal Of Solid State Chemistry 180, 54 (2007). http://doi.org/10.1016/j.jssc.2006.08.038
Keywords: A1 Journal article; Electron Microscopy for Materials Science (EMAT);
Impact Factor: 2.299
Times cited: 60
DOI: 10.1016/j.jssc.2006.08.038
|
|
|
“Microstructure and high temperature transport properties of high quality epitaxial SrFeO3-\delta films”. Solís C, Rossell MD, Garcia G, Figueras A, Van Tendeloo G, Santiso J, Solid state ionics 179, 1996 (2008). http://doi.org/10.1016/j.ssi.2008.06.004
Abstract: We report the high temperature electronic transport properties of SrFeO3 − ä epitaxial thin films obtained by pulsed laser deposition on NdGaO3(110) substrates. The films show total conductivity higher than the bulk material and apparent activation energy of about 0.12 eV in O2, lower than reported values for SrFeO3 − ä films. The conductivity dependence with oxygen partial pressure shows a power dependence with an exponent close to + 1/4, in agreement with expected point defect equilibrium. For a given oxygen partial pressure, the temperature coefficient of resistance (TCR) shows a low positive value of about 1.52.5 10− 3 K− 1, which is still suitable for resistive oxygen sensing applications. The transport properties of the films are discussed in view of their particular microstructure.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 2.354
Times cited: 10
DOI: 10.1016/j.ssi.2008.06.004
|
|