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| Author | Croitoru, M.D.; Shanenko, A.A.; Vagov, A.; Vasenko, A.S.; Milošević, M.V.; Axt, V.M.; Peeters, F.M. | ||||
| Title | Influence of disorder on superconducting correlations in nanoparticles | Type | A1 Journal article | ||
| Year | 2016 | Publication | Journal of superconductivity and novel magnetism | Abbreviated Journal | J Supercond Nov Magn |
| Volume | 29 | Issue | 29 | Pages | 605-609 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | We investigate how the interplay of quantum confinement and level broadening caused by disorder affects superconducting correlations in ultra-small metallic grains. We use the electron-phonon interaction-induced electron mass renormalization and the reduced static-path approximation of the BCS formalism to calculate the critical temperature as a function of the grain size. We show how the strong electron-impurity scattering additionally smears the peak structure in the electronic density of states of a metallic grain and imposes additional limits on the critical temperature under strong quantum confinement. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | New York, N.Y. | Editor | ||
| Language | Wos | 000371089500013 | Publication Date | 2016-01-08 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1557-1939 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 1.18 | Times cited | 7 | Open Access  |
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| Notes | ; This work was supported by the Belgian Science Policy (BELSPO Back to Belgium Grant), the Flemish Science Foundation (FWO-Vl), the Methusalem Foundation of the Flemish Government, TOPBOF-UA, and the bilateral project CNPq-FWO-Vl. ; | Approved | Most recent IF: 1.18 | ||
| Call Number | UA @ lucian @ c:irua:132286 | Serial | 4195 | ||
| Permanent link to this record | |||||
| Author | Neek-Amal, M; Peeters, F.M. | ||||
| Title | Partially hydrogenated and fluorinated graphene : structure, roughness, and negative thermal expansion | Type | A1 Journal article | ||
| Year | 2015 | Publication | Physical review : B : condensed matter and materials physics | Abbreviated Journal | Phys Rev B |
| Volume | 92 | Issue | 92 | Pages | 155430 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | The structural properties of partially hydrogenated and fluorinated graphene with different percentages of H/F atoms are investigated using molecular dynamics simulations based on reactive force field (ReaxFF) potentials. We found that the roughness of graphene varies with the percentage (p) of H or F and in both cases is maximal around p = 50%. Similar results were obtained for partially oxidized graphene. The two-dimensional area size of partially fluorinated and hydrogenated graphene exhibits a local minimum around p = 35% coverage. The lattice thermal contraction in partially functionalized graphene is found to be one order of magnitude larger than that of fully covered graphene. We also show that the armchair structure for graphene oxide (similar to the structure of fully hydrogenated and fluorinated graphene) is unstable. Our results show that the structure of partially functionalized graphene changes nontrivially with the C : H and C : F ratio as well as with temperature. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Lancaster, Pa | Editor | ||
| Language | Wos | 000363294100005 | Publication Date | 2015-10-23 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1098-0121; 1550-235x | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.836 | Times cited | 5 | Open Access |
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| Notes | ; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem Foundation of the Flemish Government. ; | Approved | Most recent IF: 3.836; 2015 IF: 3.736 | ||
| Call Number | UA @ lucian @ c:irua:129448 | Serial | 4221 | ||
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| Author | Schouteden, K.; Govaerts, K.; Debehets, J.; Thupakula, U.; Chen, T.; Li, Z.; Netsou, A.; Song, F.; Lamoen, D.; Van Haesendonck, C.; Partoens, B.; Park, K. | ||||
| Title | Annealing-Induced Bi Bilayer on Bi2Te3 Investigated via Quasi-Particle-Interference Mapping | Type | A1 Journal article | ||
| Year | 2016 | Publication | ACS nano | Abbreviated Journal | Acs Nano |
| Volume | 10 | Issue | 10 | Pages | 8778-8787 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) | ||||
| Abstract | Topological insulators (TIs) are renowned for their exotic topological surface states (TSSs) that reside in the top atomic layers, and hence, detailed knowledge of the surface top atomic layers is of utmost importance. Here we present the remarkable morphology changes of Bi2Te3 surfaces, which have been freshly cleaved in air, upon subsequent systematic annealing in ultrahigh vacuum and the resulting effects on the local and area-averaging electronic properties of the surface states, which are investigated by combining scanning tunneling microscopy (STM), scanning tunneling spectroscopy (STS), and Auger electron spectroscopy (AES) experiments with density functional theory (DFT) calculations. Our findings demonstrate that the annealing induces the formation of a Bi bilayer atop the Bi2Te3 surface. The adlayer results in n-type doping, and the atomic defects act as scattering centers of the TSS electrons. We also investigated the annealing-induced Bi bilayer surface on Bi2Te3 via voltage-dependent quasi-particle-interference (QPI) mapping of the surface local density of states and via comparison with the calculated constant-energy contours and QPI patterns. We observed closed hexagonal patterns in the Fourier transform of real-space QPI maps with secondary outer spikes. DFT calculations attribute these complex QPI patterns to the appearance of a “second” cone due to the surface charge transfer between the Bi bilayer and the Bi2Te3. Annealing in ultrahigh vacuum offers a facile route for tuning of the topological properties and may yield similar results for other topological materials. | ||||
| Address | Department of Physics, Virginia Tech , Blacksburg, Virginia 24061, United States | ||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | English | Wos | 000384399300073 | Publication Date | 2016-09-02 |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1936-0851 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 13.942 | Times cited | 15 | Open Access |
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| Notes | The research in Leuven and Antwerp was supported by the Research FoundationFlanders (FWO, Belgium). The research in Leuven received additional support from the Flemish Concerted Research Action Program (BOF KULeuven, Project GOA/14/007) and the KULeuven Project GOA “Fundamental Challenges in Semiconductor Research”. Z.L. acknowledges the support from the China Scholarship Council (2011624021) and from KU Leuven Internal Funds (PDM). K.S. and J.D. acknowledge additional support from the FWO. T.C. and F.S. acknowledge the financial support of the National Key Projects for Basic Research of China (Grants 2013CB922103 and 2011CB922103), the National NaturalScience Foundation of China (Grant s 91421109, 11134005,11522432, and 11274003), the Natural Science Foundation ofJiangsu Province (Grant BK20130054), and the FundamentalResearch Funds for the Central Universities. K.P. wassupported by the U.S. National Science Foundation (DMR-1206354) and San Diego Supercomputer Center (SDSC)Comet and Gordon (DMR060009N). | Approved | Most recent IF: 13.942 | ||
| Call Number | EMAT @ emat @ c:irua:136269 | Serial | 4294 | ||
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| Author | Callewaert, V.; Saniz, R.; Barbiellini, B.; Partoens, B. | ||||
| Title | Surface states and positron annihilation spectroscopy: results and prospects from a first-principles approach | Type | A1 Journal article | ||
| Year | 2017 | Publication | Journal of physics : conference series | Abbreviated Journal | |
| Volume | 791 | Issue | 791 | Pages | 012036 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | The trapping of positrons at the surface of a material can be exploited to study quite selectively the surface properties of the latter by means of positron annihilation spectroscopy techniques. To support these, it is desirable to be able to theoretically predict the existence of such positronic surface states and to describe their annihilation characteristics with core or valence surface electrons in a reliable way. Here, we build on the well-developed first-principles techniques for the study of positrons in bulk solids as well as on previous models for surfaces, and investigate two schemes that can improve the theoretical description of the interaction of positrons with surfaces. One is based on supplementing the local-density correlation potential with the corrugated image potential at the surface, and the other is based on the weighted-density approximation to correlation. We discuss our results for topological insulators, graphene layers, and quantum dots, with emphasis on the information that can be directly related to experiment. We also discuss some open theoretical problems that should be addressed by future research. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000400610500036 | Publication Date | 2017-02-22 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1742-6588 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | Times cited | 1 | Open Access |
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| Notes | We acknowledge financial support from FWO-Vlaanderen (projects G.0150.13 and G.0224.14N). This work was carried out using the HPC infrastructure of the University of Antwerp (CalcUA), a division of the Flemish Supercomputer Center (VSC), funded by the Hercules foundation and the Flemish Government (EWI Department). The work at Northeastern University was supported by the US Department of Energy (DOE), Office of Science, Basic Energy Sciences grant number DE-FG02-07ER46352 (core research), and benefited from Northeastern University’s Advanced Scientific Computation Center (ASCC), the NERSC supercomputing center through DOE grant number DE-AC02- 05CH11231, and support (applications to layered materials) from the DOE EFRC: Center for the Computational Design of Functional Layered Materials (CCDM) under DE-SC0012575. | Approved | Most recent IF: NA | ||
| Call Number | CMT @ cmt @ c:irua:140847 | Serial | 4425 | ||
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| Author | Bekaert, J.; Vercauteren, S.; Aperis, A.; Komendová, L.; Prozorov, R.; Partoens, B.; Milošević, M.V. | ||||
| Title | Anisotropic type-I superconductivity and anomalous superfluid density in OsB2 | Type | A1 Journal article | ||
| Year | 2016 | Publication | Physical review B | Abbreviated Journal | Phys Rev B |
| Volume | 94 | Issue | 94 | Pages | 144506 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | We present a microscopic study of superconductivity in OsB2 , and discuss the origin and characteristic length scales of the superconducting state. From first-principles we show that OsB2 is characterized by three different Fermi sheets, and we prove that this fermiology complies with recent quantum-oscillation experiments. Using the found microscopic properties, and experimental data from the literature, we employ Ginzburg-Landau relations to reveal that OsB2 is a distinctly type-I superconductor with a very low Ginzburg-Landau parameter κ—a rare property among compound materials. We show that the found coherence length and penetration depth corroborate the measured thermodynamic critical field. Moreover, our calculation of the superconducting gap structure using anisotropic Eliashberg theory and ab initio calculated electron-phonon interaction as input reveals a single but anisotropic gap. The calculated gap spectrum is shown to give an excellent account for the unconventional behavior of the superfluid density of OsB2 measured in experiments as a function of temperature. This reveals that gap anisotropy can explain such behavior, observed in several compounds, which was previously attributed solely to a two-gap nature of superconductivity. |
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000385622500009 | Publication Date | 2016-10-12 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 2469-9950 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.836 | Times cited | 19 | Open Access |
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| Notes | Fonds Wetenschappelijk Onderzoek; European Cooperation in Science and Technology, MP1201 ; Vetenskapsrådet; | Approved | Most recent IF: 3.836 | ||
| Call Number | CMT @ cmt @ c:irua:139020 | Serial | 4338 | ||
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| Author | Van der Donck, M.; De Beule, C.; Partoens, B.; Peeters, F.M.; Van Duppen, B. | ||||
| Title | Piezoelectricity in asymmetrically strained bilayer graphene | Type | A1 Journal article | ||
| Year | 2016 | Publication | 2D materials | Abbreviated Journal | 2D Mater |
| Volume | 3 | Issue | 3 | Pages | 035015 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | We study the electronic properties of commensurate faulted bilayer graphene by diagonalizing the one-particle Hamiltonian of the bilayer system in a complete basis of Bloch states of the individual graphene layers. Our novel approach is very general and can be easily extended to any commensurate graphene-based heterostructure. Here, we consider three cases: (i) twisted bilayer graphene, (ii) bilayer graphene where triaxial stress is applied to one layer and (iii) bilayer graphene where uniaxial stress is applied to one layer. We show that the resulting superstructures can be divided into distinct classes, depending on the twist angle or the magnitude of the induced strain. The different classes are distinguished from each other by the interlayer coupling mechanism, resulting in fundamentally different low-energy physics. For the cases of triaxial and uniaxial stress, the individual graphene layers tend to decouple and we find significant charge transfer between the layers. In addition, this piezoelectric effect can be tuned by applying a perpendicular electric field. Finally, we show how our approach can be generalized to multilayer systems. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | IOP Publishing | Place of Publication | Bristol | Editor | |
| Language | Wos | 000384072500003 | Publication Date | 2016-08-31 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 2053-1583 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 6.937 | Times cited | 10 | Open Access |
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| Notes | ; This work was supported by the Research Foundation-Flanders (FWO-Vl) through aspirant research grants to MVDD, CDB, and BVD. ; | Approved | Most recent IF: 6.937 | ||
| Call Number | UA @ lucian @ c:irua:137203 | Serial | 4361 | ||
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| Author | Eijt, S.W.H.; Shi, W.; Mannheim, A.; Butterling, M.; Schut, H.; Egger, W.; Dickmann, M.; Hugenschmidt, C.; Shakeri, B.; Meulenberg, R.W.; Callewaert, V.; Saniz, R.; Partoens, B.; Barbiellini, B.; Bansil, A.; Melskens, J.; Zeman, M.; Smets, A.H.M.; Kulbak, M.; Hodes, G.; Cahen, D.; Brück, E. | ||||
| Title | New insights into the nanostructure of innovative thin film solar cells gained by positron annihilation spectroscopy | Type | A1 Journal article | ||
| Year | 2017 | Publication | Journal of physics : conference series | Abbreviated Journal | |
| Volume | 791 | Issue | 791 | Pages | 012021 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | Recent studies showed that positron annihilation methods can provide key insights into the nanostructure and electronic structure of thin film solar cells. In this study, positron annihilation lifetime spectroscopy (PALS) is applied to investigate CdSe quantum dot (QD) light absorbing layers, providing evidence of positron trapping at the surfaces of the QDs. This enables one to monitor their surface composition and electronic structure. Further, 2D-Angular Correlation of Annihilation Radiation (2D-ACAR) is used to investigate the nanostructure of divacancies in photovoltaic-high-quality a-Si:H films. The collected momentum distributions were converted by Fourier transformation to the direct space representation of the electron-positron autocorrelation function. The evolution of the size of the divacancies as a function of hydrogen dilution during deposition of a-Si:H thin films was examined. Finally, we present a first positron Doppler Broadening of Annihilation Radiation (DBAR) study of the emerging class of highly efficient thin film solar cells based on perovskites. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000400610500021 | Publication Date | 2017-02-22 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1742-6588 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | Times cited | 1 | Open Access |
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| Notes | The work at Delft University of Technology was supported by the China Scholarship Council (CSC) grant of W.S., by ADEM, A green Deal in Energy Materials of the Ministry of Economic Affairs of The Netherlands (www.adem- innovationlab.nl), and the STW Vidi grant of A.S., Grant No. 10782. The PALS study is based upon experiments performed at the PLEPS instrument of the NEPOMUC facility at the Heinz Maier-Leibnitz Zentrum (MLZ), Garching, Germany, and was supported by the European Commission under the 7 th Framework Programme, Key Action: Strengthening the European Research Area, Research Infrastructures, Contract No. 226507, NMI3. The work at University of Maine was supported by the National Science Foundation under Grant No. DMR-1206940. Research at the University of Antwerp was supported by FWO grants G022414N and G015013. The work at Northeastern University was supported by the US Department of Energy (DOE), Office of Science, Basic Energy Sciences grant number DE-FG02-07ER46352 (core research), and benefited from Northeastern University's Advanced Scientific Computation Center (ASCC), the NERSC supercomputing center through DOE grant number DE-AC02-05CH11231, and support (applications to layered materials) from the DOE EFRC: Center for the Computational Design of Functional Layered Materials (CCDM) under DE-SC0012575. The work at the Weizmann Institute was supported by the Sidney E. Frank Foundation through the Israel Science Foundation, by the Israel Ministry of Science, and the Israel National Nano-Initiative. D.C. holds the Sylvia and Rowland Schaefer Chair in Energy Research. | Approved | Most recent IF: NA | ||
| Call Number | CMT @ cmt @ c:irua:140850 | Serial | 4426 | ||
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| Author | Krstajić, P.M.; Van Duppen, B.; Peeters, F.M. | ||||
| Title | Plasmons and their interaction with electrons in trilayer graphene | Type | A1 Journal article | ||
| Year | 2013 | Publication | Physical review : B : condensed matter and materials physics | Abbreviated Journal | Phys Rev B |
| Volume | 88 | Issue | 19 | Pages | 195423 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | The interaction between electrons and plasmons in trilayer graphene is investigated within the Overhauser approach resulting in the “plasmaron” quasiparticle. This interaction is cast into a field theoretical problem, and its effect on the energy spectrum is calculated using improved Wigner-Brillouin perturbation theory. The plasmaron spectrum is shifted with respect to the bare electron spectrum by ΔE(k)∼150−200meV for ABC stacked trilayer graphene and for ABA trilayer graphene by ΔE(k)∼30−150 meV[ ΔE(k) ∼1 −5meV] for the hyperbolic (linear) part of the spectrum. The shift in general increases with the electron concentration and electron momentum. The dispersion of plasmarons is more pronounced in ABC stacked than in ABA stacked trilayer graphene, because of the different energy band structure and their different plasmon dispersion. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000327239200003 | Publication Date | 2013-11-21 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1098-0121 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.836 | Times cited | 10 | Open Access |
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| Notes | ; This work was supported by the Flemish Science Foundation (FWO-Vl), by the ESF-EuroGRAPHENE project CON-GRAN, and by the Serbian Ministry of Education and Science, within the Project No. TR 32008. ; | Approved | Most recent IF: 3.836; 2013 IF: 3.664 | ||
| Call Number | CMT @ cmt @ c:irua:112702 | Serial | 4489 | ||
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| Author | Mulkers, J.; Van Waeyenberge, B.; Milošević, M.V. | ||||
| Title | Effects of spatially engineered Dzyaloshinskii-Moriya interaction in ferromagnetic films | Type | A1 Journal article | ||
| Year | 2017 | Publication | Physical review B | Abbreviated Journal | Phys Rev B |
| Volume | 95 | Issue | 95 | Pages | 144401 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | The Dzyaloshinskii-Moriya interaction (DMI) is a chiral interaction that favors formation of domain walls. Recent experiments and ab initio calculations show that there are multiple ways to modify the strength of the interfacially induced DMI in thin ferromagnetic films with perpendicular magnetic anisotropy. In this paper we reveal theoretically the effects of spatially varied DMI on the magnetic state in thin films. In such heterochiral 2D structures we report several emergent phenomena, ranging from the equilibrium spin canting at the interface between regions with different DMI, over particularly strong confinement of domain walls and skyrmions within high-DMI tracks, to advanced applications such as domain tailoring nearly at will, design of magnonic waveguides, and much improved skyrmion racetrack memory. | ||||
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| Language | Wos | 000399382100003 | Publication Date | 2017-04-03 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 2469-9950 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.836 | Times cited | 60 | Open Access |
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| Notes | Fonds Wetenschappelijk Onderzoek, G098917N ; | Approved | Most recent IF: 3.836 | ||
| Call Number | CMT @ cmt @ c:irua:141917 | Serial | 4534 | ||
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| Author | Han, F.W.; Xu, W.; Li, L.L.; Zhang, C.; Dong, H.M.; Peeters, F.M. | ||||
| Title | Electronic and transport properties of n-type monolayer black phosphorus at low temperatures | Type | A1 Journal article | ||
| Year | 2017 | Publication | Physical review B | Abbreviated Journal | Phys Rev B |
| Volume | 95 | Issue | 95 | Pages | 115436 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | We present a detailed theoretical study of the electronic and transport properties of monolayer black phosphorus (BP). This study is motivated by recent experimental activities in investigating n-type few-layer BP systems. The electron density of states, the screening length, and the low-temperature electron mobility are calculated for monolayer BP (MLBP). In particular, the electron transport mobilities along the armchair and zigzag directions are examined on the basis of the momentum-balance equation derived from a semiclassical Boltzmann equation. The anisotropic electron mobilities in MLBP along different directions are demonstrated where the electron-impurity scattering is considered. Furthermore, we compare the results obtained from two electronic band structures of MLBP and find that the simplified model can describe quite rightly the electronic and transport properties of MLBP. This study is relevant to the application of few-layer BP based electronic systems as advanced electronic devices. | ||||
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| Language | Wos | 000399140700012 | Publication Date | 2017-03-27 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 2469-9950 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.836 | Times cited | 12 | Open Access |
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| Notes | National Natural Science Foundation of China, 11574319 11304316 11304317 11604380 ; Ministry of Science and Technology of the People's Republic of China, 2011YQ130018 ; Chinese Academy of Sciences; | Approved | Most recent IF: 3.836 | ||
| Call Number | CMT @ cmt @ c:irua:142431 | Serial | 4564 | ||
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| Author | Ghorbanfekr-Kalashami, H.; Vasu, K.S.; Nair, R.R.; Peeters, F.M.; Neek-Amal, M. | ||||
| Title | Dependence of the shape of graphene nanobubbles on trapped substance | Type | A1 Journal article | ||
| Year | 2017 | Publication | Nature communications | Abbreviated Journal | Nat Commun |
| Volume | 8 | Issue | 8 | Pages | 15844 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) | ||||
| Abstract | Van der Waals (vdW) interaction between two-dimensional crystals (2D) can trap substances in high pressurized (of order 1 GPa) on nanobubbles. Increasing the adhesion between the 2D crystals further enhances the pressure and can lead to a phase transition of the trapped material. We found that the shape of the nanobubble can depend critically on the properties of the trapped substance. In the absence of any residual strain in the top 2D crystal, flat nanobubbles can be formed by trapped long hydrocarbons (that is, hexadecane). For large nanobubbles with radius 130 nm, our atomic force microscopy measurements show nanobubbles filled with hydrocarbons (water) have a cylindrical symmetry (asymmetric) shape which is in good agreement with our molecular dynamics simulations. This study provides insights into the effects of the specific material and the vdW pressure on the microscopic details of graphene bubbles. | ||||
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| Language | Wos | 000403417500001 | Publication Date | 2017-06-16 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 2041-1723 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 12.124 | Times cited | 44 | Open Access |
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| Notes | We acknowledge fruitful discussion with Irina Grigorieva and Andre K. Geim. This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem program, the Royal Society and the Engineering and Physical Sciences Research Council, UK (EP/K016946/1). M.N.-A. was supported by Iran National Science Foundation (INSF). | Approved | Most recent IF: 12.124 | ||
| Call Number | CMT @ cmt @ c:irua:144189 | Serial | 4580 | ||
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| Author | Chirayath, V.A.; Callewaert, V.; Fairchild, A.J.; Chrysler, M.D.; Gladen, R.W.; Mcdonald, A.D.; Imam, S.K.; Shastry, K.; Koymen, A.R.; Saniz, R.; Barbiellini, B.; Rajeshwar, K.; Partoens, B.; Weiss, A.H. | ||||
| Title | Auger electron emission initiated by the creation of valence-band holes in graphene by positron annihilation | Type | A1 Journal article | ||
| Year | 2017 | Publication | Nature communications | Abbreviated Journal | Nat Commun |
| Volume | 8 | Issue | 8 | Pages | 16116 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) | ||||
| Abstract | Auger processes involving the filling of holes in the valence band are thought to make important contributions to the low-energy photoelectron and secondary electron spectrum from many solids. However, measurements of the energy spectrum and the efficiency with which electrons are emitted in this process remain elusive due to a large unrelated background resulting from primary beam-induced secondary electrons. Here, we report the direct measurement of the energy spectra of electrons emitted from single layer graphene as a result of the decay of deep holes in the valence band. These measurements were made possible by eliminating competing backgrounds by employing low-energy positrons (<1.25 eV) to create valence-band holes by annihilation. Our experimental results, supported by theoretical calculations, indicate that between 80 and 100% of the deep valence-band holes in graphene are filled via an Auger transition. | ||||
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| Language | Wos | 000405398200001 | Publication Date | 2017-07-13 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 2041-1723 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 12.124 | Times cited | 20 | Open Access |
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| Notes | The experiments in this work were supported by the grant NSF DMR 1508719. A.H.W and A.R.K. gratefully acknowledge support for the building of advanced positron beam through the grant NSF DMR MRI 1338130. V.C. and R.S. were supported by the FWO-Vlaanderen through Project No. G. 0224.14N. The computational resources and services used in this work were in part provided by the VSC (Flemish Supercomputer Center) and the HPC infrastructure of the University of Antwerp (CalcUA), both funded by the Hercules Foundation and the Flemish Government (EWI Department). The work at Northeastern University was supported by the US Department of Energy (DOE), Office of Science, Basic Energy Sciences grant number DE-FG02-07ER46352 (core research), and benefited from Northeastern University’s Advanced Scientific Computation Center (ASCC), the NERSC supercomputing center through DOE grant number DE-AC02-05CH11231, and support (applications to layered materials) from the DOE EFRC: Center for the Computational Design of Functional Layered Materials (CCDM) under DE-SC0012575. | Approved | Most recent IF: 12.124 | ||
| Call Number | CMT @ cmt @ c:irua:144625 | Serial | 4627 | ||
| Permanent link to this record | |||||
| Author | Hafiz, H.; Suzuki, K.; Barbiellini, B.; Orikasa, Y.; Callewaert, V.; Kaprzyk, S.; Itou, M.; Yamamoto, K.; Yamada, R.; Uchimoto, Y.; Sakurai, Y.; Sakurai, H.; Bansil, A. | ||||
| Title | Visualizing redox orbitals and their potentials in advanced lithium-ion battery materials using high-resolution x-ray Compton scattering | Type | A1 Journal article | ||
| Year | 2017 | Publication | Science Advances | Abbreviated Journal | Sci. Adv. |
| Volume | 3 | Issue | 8 | Pages | e1700971 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) | ||||
| Abstract | Reduction-oxidation (redox) reactions are the key processes that underlie the batteries powering smartphones, laptops, and electric cars. A redox process involves transfer of electrons between two species. For example, in a lithium-ion battery, current is generated when conduction electrons from the lithium anode are transferred to the redox orbitals of the cathode material. The ability to visualize or image the redox orbitals and how these orbitals evolve under lithiation and delithiation processes is thus of great fundamental and practical interest for understanding the workings of battery materials. We show that inelastic scattering spectroscopy using high-energy x-ray photons (Compton scattering) can yield faithful momentum space images of the redox orbitals by considering lithium iron phosphate (LiFePO4 or LFP) as an exemplar cathode battery material. Our analysis reveals a new link between voltage and the localization of transition metal 3d orbitals and provides insight into the puzzling mechanism of potential shift and how it is connected to the modification of the bond between the transition metal and oxygen atoms. Our study thus opens a novel spectroscopic pathway for improving the performance of battery materials. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000411589900055 | Publication Date | 2017-08-24 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 2375-2548 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | Times cited | 9 | Open Access |
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| Notes | The work at Northeastern University was supported by the U.S. Department of Energy (DOE), Office of Science, Basic Energy Sciences (grant no. DE-FG02-07ER46352) and benefited from the Northeastern University’s Advanced Scientific Computation Center and the National Energy Research Scientific Computing Center supercomputing center through DOE grant no. DEAC02-05CH11231. The work at Gunma University, Japan Synchrotron Radiation Research Institute (JASRI), and Kyoto University was supported by the Japan Science and Technology Agency. K.S. was supported by Grant-in-Aid for Young Scientists (B) from MEXT KAKENHI under grant nos. 24750065 and 15K17873. The Compton scattering experiments were performed with the approval of JASRI (proposal no. 2014A1289). V.C. was supported by the FWO-Vlaanderen through project no. G. 1161 0224.14N. | Approved | Most recent IF: NA | ||
| Call Number | CMT @ cmt @c:irua:145034 | Serial | 4637 | ||
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| Author | Vagov, A.; Shanenko, A.A.; Milošević, M.V.; Axt, V.M.; Vinokur, V.M.; Aguiar, J.A.; Peeters, F.M. | ||||
| Title | Superconductivity between standard types: Multiband versus single-band materials | Type | A1 Journal article | ||
| Year | 2016 | Publication | Physical review B | Abbreviated Journal | Phys Rev B |
| Volume | 93 | Issue | 93 | Pages | 174503 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | |||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000375527500001 | Publication Date | 2016-05-06 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 2469-9950 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.836 | Times cited | 37 | Open Access |
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| Notes | Conselho Nacional de Desenvolvimento Científico e Tecnológico, 307552/2012-8 141911/2012-3 ; Fundação de Amparo à Ciência e Tecnologia do Estado de Pernambuco, APQ-0589-1.05/08 ; U.S. Department of Energy; | Approved | Most recent IF: 3.836 | ||
| Call Number | CMT @ cmt @ c:irua:141732 | Serial | 4480 | ||
| Permanent link to this record | |||||
| Author | Leliaert, J.; Mulkers, J.; De Clercq, J.; Coene, A.; Dvornik, M.; Van Waeyenberge, B. | ||||
| Title | Adaptively time stepping the stochastic Landau-Lifshitz-Gilbert equation at nonzero temperature: Implementation and validation in MuMax3 | Type | A1 Journal article | ||
| Year | 2017 | Publication | AIP advances | Abbreviated Journal | Aip Adv |
| Volume | 7 | Issue | 12 | Pages | 125010 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) | ||||
| 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. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000418492500010 | Publication Date | 2017-12-11 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 2158-3226 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 1.568 | Times cited | 13 | Open Access |
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| Notes | This work was supported by the Fonds Wetenschappelijk Onderzoek (FWO-Vlaanderen) through Project No. G098917N and a postdoctoral fellowship (A.C.). J. L. is supported by the Ghent University Special Research Fund (BOF postdoctoral fellowship). We gratefully acknowl- edge the support of NVIDIA Corporation with the donation of the Titan Xp GPU used for this research. | Approved | Most recent IF: 1.568 | ||
| Call Number | CMT @ cmt @c:irua:147860 | Serial | 4799 | ||
| Permanent link to this record | |||||
| Author | Mulkers, J.; Van Waeyenberge, B.; Milošević, M.V. | ||||
| Title | Tunable Snell's law for spin waves in heterochiral magnetic films | Type | A1 Journal article | ||
| Year | 2018 | Publication | Physical review B | Abbreviated Journal | Phys Rev B |
| Volume | 97 | Issue | 10 | Pages | 104422 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | Thin ferromagnetic films with an interfacially induced DMI exhibit nontrivial asymmetric dispersion relations that lead to unique and useful magnonic properties. Here we derive an analytical expression for the magnon propagation angle within the micromagnetic framework and show how the dispersion relation can be approximated with a comprehensible geometrical interpretation in the k space of the propagation of spin waves. We further explore the refraction of spin waves at DMI interfaces in heterochiral magnetic films, after deriving a generalized Snell's law tunable by an in-plane magnetic field, that yields analytical expressions for critical incident angles. The found asymmetric Brewster angles at interfaces of regions with different DMI strengths, adjustable by magnetic field, support the conclusion that heterochiral ferromagnetic structures are an ideal platform for versatile spin-wave guides. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000428238600006 | Publication Date | 2018-03-26 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 2469-9950 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.836 | Times cited | 20 | Open Access |
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| Notes | This work was supported by the Research Foundation- Flanders (FWO-Vlaanderen) through Project No. G098917N. | Approved | Most recent IF: 3.836 | ||
| Call Number | CMT @ cmt @c:irua:150118UA @ admin @ c:irua:150118 | Serial | 4915 | ||
| Permanent link to this record | |||||
| Author | Cavalcante, L.S.R.; Chaves, A.; Van Duppen, B.; Peeters, F.M.; Reichman, D.R. | ||||
| Title | Electrostatics of electron-hole interactions in van der Waals heterostructures | Type | A1 Journal article | ||
| Year | 2018 | Publication | Physical review B | Abbreviated Journal | Phys Rev B |
| Volume | 97 | Issue | 12 | Pages | 125427 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | The role of dielectric screening of electron-hole interaction in van der Waals heterostructures is theoretically investigated. A comparison between models available in the literature for describing these interactions is made and the limitations of these approaches are discussed. A simple numerical solution of Poisson's equation for a stack of dielectric slabs based on a transfer matrix method is developed, enabling the calculation of the electron-hole interaction potential at very low computational cost and with reasonable accuracy. Using different potential models, direct and indirect exciton binding energies in these systems are calculated within Wannier-Mott theory, and a comparison of theoretical results with recent experiments on excitons in two-dimensional materials is discussed. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000427983700007 | Publication Date | 2018-03-21 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 2469-9950 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.836 | Times cited | 22 | Open Access |
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| Notes | Discussions with A. Chernikov and A. Raja are gratefully acknowledged. This work has been financially supported by CNPq, through the PRONEX/FUNCAP, PQ, and Science Without Borders programs, and the FWO-CNPq bilateral program between Brazil and Flanders. B.V.D. acknowledges support from the Flemish Science Foundation (FWO-Vl) through a postdoctoral fellowship. D.R.R. was supported by NSF CHE-1464802. | Approved | Most recent IF: 3.836 | ||
| Call Number | CMT @ cmt @c:irua:150835UA @ admin @ c:irua:150835 | Serial | 4953 | ||
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| Author | Shi, W.; Callewaert, V.; Barbiellini, B.; Saniz, R.; Butterling, M.; Egger, W.; Dickmann, M.; Hugenschmidt, C.; Shakeri, B.; Meulenberg, R. W.; Brück, E.; Partoens, B.; Bansil, A.; Eijt, S.W. H. | ||||
| Title | Nature of the Positron State in CdSe Quantum Dots | Type | A1 Journal article | ||
| Year | 2018 | Publication | Physical review letters | Abbreviated Journal | Phys Rev Lett |
| Volume | 121 | Issue | 5 | Pages | 057401 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | Previous studies have shown that positron-annihilation spectroscopy is a highly sensitive probe of the electronic structure and surface composition of ligand-capped semiconductor quantum dots (QDs) embedded in thin films. The nature of the associated positron state, however, whether the positron is confined inside the QDs or localized at their surfaces, has so far remained unresolved. Our positron-annihilation lifetime spectroscopy studies of CdSe QDs reveal the presence of a strong lifetime component in the narrow range of 358–371 ps, indicating abundant trapping and annihilation of positrons at the surfaces of the QDs. Furthermore, our ab initio calculations of the positron wave function and lifetime employing a recent formulation of the weighted density approximation demonstrate the presence of a positron surface state and predict positron lifetimes close to experimental values. Our study thus resolves the long-standing question regarding the nature of the positron state in semiconductor QDs and opens the way to extract quantitative information on surface composition and ligand-surface interactions of colloidal semiconductor QDs through highly sensitive positron-annihilation techniques. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000440635300012 | Publication Date | 2018-08-02 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0031-9007 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 8.462 | Times cited | 6 | Open Access |
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| Notes | The work at Delft University of Technology was supported by the China Scholarship Council (CSC) grant of W. S. We acknowledge financial support for this research from ADEM, A green Deal in Energy Materials of the Ministry of Economic Affairs of The Netherlands. The PALS study is based upon experiments performed at the PLEPS instrument of the NEPOMUC facility at the Heinz Maier-Leibnitz Zentrum (MLZ), Garching, Germany, and was supported by the European Commission under the 7th Framework Program, Key Action: Strengthening the European Research Area, Research Infrastructures, Contract No. 226507, NMI3. The work at the University of Maine was supported by the National Science Foundation under Grant No. DMR-1206940. V. C. and R. S. were supported by the FWO-Vlaanderen through Project No. G. 0224.14N. Computational resources and services used in this work were in part provided by the VSC (Flemish Supercomputer Center) and the HPC infrastructure of the University of Antwerp (CalcUA), both funded by the FWO-Vlaanderen and the Flemish Government (EWI Department). The work at Northeastern University was supported by the U.S. Department of Energy (DOE), Office of Science, Basic Energy Sciences Grant No. DE-FG02-07ER46352 (core research), and benefited from Northeastern University’s Advanced Scientific Computation Center (ASCC), the National Energy Research Scientific Computing Center (NERSC) through DOE Grant No. DE-AC02-05CH11231, and support (functionals for modeling positron spectros- copies of layered materials) from the DOE EFRC: Center for the Computational Design of Functional Layered Materials (CCDM) under DE-SC0012575. | Approved | Most recent IF: 8.462 | ||
| Call Number | CMT @ cmt @c:irua:152999UA @ admin @ c:irua:152999 | Serial | 5009 | ||
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| Author | Kourmoulakis, G.; Michail, A.; Paradisanos, I.; Marie, X.; Glazov, M.M.; Jorissen, B.; Covaci, L.; Stratakis, E.; Papagelis, K.; Parthenios, J.; Kioseoglou, G. | ||||
| Title | Biaxial strain tuning of exciton energy and polarization in monolayer WS2 | Type | A1 Journal Article | ||
| Year | 2023 | Publication | Applied Physics Letters | Abbreviated Journal | |
| Volume | 123 | Issue | 22 | Pages | |
| Keywords | A1 Journal Article; Condensed Matter Theory (CMT) ; | ||||
| Abstract | We perform micro-photoluminescence and Raman experiments to examine the impact of biaxial tensile strain on the optical properties of WS2 monolayers. A strong shift on the order of −130 meV per % of strain is observed in the neutral exciton emission at room temperature. Under near-resonant excitation, we measure a monotonic decrease in the circular polarization degree under the applied strain. We experimentally separate the effect of the strain-induced energy detuning and evaluate the pure effect coming from the biaxial strain. The analysis shows that the suppression of the circular polarization degree under the biaxial strain is related to an interplay of energy and polarization relaxation channels as well as to variations in the exciton oscillator strength affecting the long-range exchange interaction. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 001124156400003 | Publication Date | 2023-11-27 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0003-6951 | ISBN | Additional Links | UA library record; WoS full record | |
| Impact Factor | 4 | Times cited | Open Access |
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| Notes | Hellenic Foundation for Research and Innovation, HFRI-FM17-3034 ; | Approved | Most recent IF: 4; 2023 IF: 3.411 | ||
| Call Number | CMT @ cmt @c:irua:202178 | Serial | 8991 | ||
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| Author | Faraji, F.; Neyts, E.C.; Milošević, M.V.; Peeters, F.M. | ||||
| Title | Comment on “Misinterpretation of the Shuttleworth equation” | Type | A1 Journal ArticleUA | ||
| Year | 2024 | Publication | Scripta Materialia | Abbreviated Journal | Scripta Materialia |
| Volume | 250 | Issue | Pages | 116186 | |
| Keywords | A1 Journal Article; CMT | ||||
| Abstract | |||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | Publication Date | 2024-05-24 | ||
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1359-6462 | ISBN | Additional Links | ||
| Impact Factor | 6 | Times cited | Open Access |
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| Notes | Research Foundation Flanders; | Approved | Most recent IF: 6; 2024 IF: 3.747 | ||
| Call Number | UA @ lucian @ CMT | Serial | 9116 | ||
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| Author | Zhou, R.; Neek-Amal, M.; Peeters, F.M.; Bai, B.; Sun, C. | ||||
| Title | Interlink between Abnormal Water Imbibition in Hydrophilic and Rapid Flow in Hydrophobic Nanochannels | Type | A1 Journal ArticleUA | ||
| Year | 2024 | Publication | Physical Review Letters | Abbreviated Journal | Phys. Rev. Lett. |
| Volume | 132 | Issue | 18 | Pages | 184001 |
| Keywords | A1 Journal Article; CMT | ||||
| Abstract | Nanoscale extension and refinement of the Lucas-Washburn model is presented with a detailed analysis of recent experimental data and extensive molecular dynamics simulations to investigate rapid water flow and water imbibition within nanocapillaries. Through a comparative analysis of capillary rise in hydrophilic nanochannels, an unexpected reversal of the anticipated trend, with an abnormal peak, of imbibition length below the size of 3 nm was discovered in hydrophilic nanochannels, surprisingly sharing the same physical origin as the well-known peak observed in flow rate within hydrophobic nanochannels. The extended imbibition model is applicable across diverse spatiotemporal scales and validated against simulation results and existing experimental data for both hydrophilic and hydrophobic | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | Publication Date | 2024-04-30 | ||
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0031-9007 | ISBN | Additional Links | ||
| Impact Factor | 8.6 | Times cited | Open Access |
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| Notes | We gratefully acknowledge the financial support pro- vided by the National Natural Science Foundation of China (Projects No. 52488201 and No. 52222606). Part of this project was supported by the Flemish Science Foundations (FWO-Vl) and the Iranian National Science Foundation (No. 4025061 and No. 4021261). | Approved | Most recent IF: 8.6; 2024 IF: 8.462 | ||
| Call Number | UA @ lucian @ | Serial | 9122 | ||
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| Author | Faraji, F.; Neyts, E.C.; Milošević, M.V.; Peeters, F.M. | ||||
| Title | Capillary Condensation of Water in Graphene Nanocapillaries | Type | A1 Journal ArticleUA | ||
| Year | 2024 | Publication | Nano Letters | Abbreviated Journal | Nano Lett. |
| Volume | 24 | Issue | 18 | Pages | 5625-5630 |
| Keywords | A1 Journal Article; CMT | ||||
| Abstract | Recent experiments have revealed that the macroscopic Kelvin equation remains surprisingly accurate even for nanoscale capillaries. This phenomenon was so far explained by the oscillatory behavior of the solid−liquid interfacial free energy. We here demonstrate thermodynamic and capillarity inconsistencies with this explanation. After revising the Kelvin equation, we ascribe its validity at nanoscale confinement to the effect of disjoining pressure. To substantiate our hypothesis, we employed molecular dynamics simulations to evaluate interfacial heat transfer and wetting properties. Our assessments unveil a breakdown in a previously established proportionality between the work of adhesion and the Kapitza conductance at capillary heights below 1.3 nm, where the dominance of the work of adhesion shifts primarily from energy to entropy. Alternatively, the peak density of the initial water layer can effectively probe the work of adhesion. Unlike under bulk conditions, high confinement renders the work of adhesion entropically unfavorable. |
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | Publication Date | 2024-05-08 | ||
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1530-6984 | ISBN | Additional Links | ||
| Impact Factor | 10.8 | Times cited | Open Access |
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| Notes | This work was supported by Research Foundation-Flanders (FWO, project No. G099219N). The computational resources used in this work were provided by the HPC core facility CalcUA of the University of Antwerp, and the Flemish Supercomputer Center (VSC), funded by FWO and the Flemish Government. | Approved | Most recent IF: 10.8; 2024 IF: 12.712 | ||
| Call Number | UA @ lucian @ | Serial | 9123 | ||
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| Author | Pourtois, G.; Dabral, A.; Sankaran, K.; Magnus, W.; Yu, H.; de de Meux, A.J.; Lu, A.K.A.; Clima, S.; Stokbro, K.; Schaekers, M.; Houssa, M.; Collaert, N.; Horiguchi, N. | ||||
| Title | Probing the intrinsic limitations of the contact resistance of metal/semiconductor interfaces through atomistic simulations | Type | P1 Proceeding | ||
| Year | 2017 | Publication | Semiconductors, Dielectrics, And Metals For Nanoelectronics 15: In Memory Of Samares Kar | Abbreviated Journal | |
| Volume | Issue | Pages | 303-311 | ||
| Keywords | P1 Proceeding; Engineering sciences. Technology; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | In this contribution, we report a fundamental study of the factors that set the contact resistivity between metals and highly doped semiconductors. We investigate the case of n-type doped Si contacted with amorphous TiSi combining first-principles calculations with Non-Equilibrium Green functions transport simulations. The intrinsic contact resistivity is found to saturate at similar to 2x10(-10) Omega.cm(2) with the doping concentration and sets an intrinsic limit to the ultimate contact resistance achievable for n-doped Si vertical bar amorphous-TiSi. This limit arises from the intrinsic properties of the semiconductor and of the metal such as their electron effective masses and Fermi energies. We illustrate that, in this regime, contacting metals with a heavy electron effective mass helps reducing the interface intrinsic contact resistivity. | ||||
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| Publisher | Electrochemical soc inc | Place of Publication | Pennington | Editor | |
| Language | Wos | 000426271800028 | Publication Date | 2017-10-17 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | 80 | Series Issue | 1 | Edition | |
| ISSN | 978-1-62332-470-4; 978-1-60768-818-1 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | Times cited | 1 | Open Access |
Not_Open_Access | |
| Notes | ; ; | Approved | Most recent IF: NA | ||
| Call Number | UA @ lucian @ c:irua:149966 | Serial | 4976 | ||
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| Author | Dabral, A.; Pourtois, G.; Sankaran, K.; Magnus, W.; Yu, H.; de de Meux, A.J.; Lu, A.K.A.; Clima, S.; Stokbro, K.; Schaekers, M.; Collaert, N.; Horiguchi, N.; Houssa, M. | ||||
| Title | Study of the intrinsic limitations of the contact resistance of metal/semiconductor interfaces through atomistic simulations | Type | A1 Journal article | ||
| Year | 2018 | Publication | ECS journal of solid state science and technology | Abbreviated Journal | Ecs J Solid State Sc |
| Volume | 7 | Issue | 6 | Pages | N73-N80 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | In this contribution, we report a fundamental study of the factors that set the contact resistivity between metals and highly doped n-type 2D and 3D semiconductors. We investigate the case of n-type doped Si contacted with amorphous TiSi combining first principles calculations with Non-Equilibrium Green functions transport simulations. The evolution of the intrinsic contact resistivity with the doping concentration is found to saturate at similar to 2 x 10(-10) Omega.cm(2) for the case of TiSi and imposes an intrinsic limit to the ultimate contact resistance achievable for n-doped Silamorphous-TiSi (aTiSi). The limit arises from the intrinsic properties of the semiconductors and of the metals such as their electron effective masses and Fermi energies. We illustrate that, in this regime, contacting heavy electron effective mass metals with semiconductor helps reducing the interface intrinsic contact resistivity. This observation seems to hold true regardless of the 3D character of the semiconductor, as illustrated for the case of three 2D semiconducting materials, namely MoS2, ZrS2 and HfS2. (C) The Author(s) 2018. Published by ECS. | ||||
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| Publisher | Electrochemical society | Place of Publication | Pennington (N.J.) | Editor | |
| Language | Wos | 000440836000004 | Publication Date | 2018-05-25 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 2162-8769; 2162-8777 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 1.787 | Times cited | 2 | Open Access |
Not_Open_Access |
| Notes | ; The authors thank the imec core CMOS program members, the European Commission, its TAKEMI5 ECSEL research project and the local authorities for their support. ; | Approved | Most recent IF: 1.787 | ||
| Call Number | UA @ lucian @ c:irua:153205UA @ admin @ c:irua:153205 | Serial | 5130 | ||
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| Author | Hu, L.; Amini, M.N.; Wu, Y.; Jin, Z.; Yuan, J.; Lin, R.; Wu, J.; Dai, Y.; He, H.; Lu, Y.; Lu, J.; Ye, Z.; Han, S.-T.; Ye, J.; Partoens, B.; Zeng, Y.-J.; Ruan, S. | ||||
| Title | Charge transfer doping modulated raman scattering and enhanced stability of black phosphorus quantum dots on a ZnO nanorod | Type | A1 Journal article | ||
| Year | 2018 | Publication | Advanced Optical Materials | Abbreviated Journal | Adv Opt Mater |
| Volume | 6 | Issue | 15 | Pages | 1800440 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Black phosphorus (BP) has recently triggered an unprecedented interest in the 2D community. However, many of its unique properties are not exploited and the well-known environmental vulnerability is not conquered. Herein, a type-I mixed-dimensional (0D-1D) van der Waals heterojunction is developed, where three-atomic-layer BP quantum dots (QDs) are assembled on a single ZnO nanorod (NR). By adjusting the indium (In) content in ZnO NRs, the degree and even the direction of surface charge transfer doping within the heterojunction can be tuned, which result in selective Raman scattering enhancements between ZnO and BP. The maximal enhancement factor is determined as 4340 for BP QDs with sub-ppm level. Furthermore, an unexpected long-term ambient stability (more than six months) of BP QDs is revealed, which is ascribed to the electron doping from ZnO:In NRs. The first demonstration of selective Raman enhancements between two inorganic semiconductors as well as the improved stability of BP shed light on this emerging 2D material. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000440815200023 | Publication Date | 2018-05-18 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 2195-1071 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 6.875 | Times cited | 37 | Open Access |
Not_Open_Access |
| Notes | ; L. Hu and M. N. Amini contributed equally to this work. This work was supported by the National Natural Science Foundation of China under Grant Nos. 51502178, 81571763 and 81622026, the Shenzhen Science and Technology Project under Grant Nos. JCYJ20150324141711644, JCYJ20170412105400428, KQJSCX20170727101208249 and JCYJ20170302153853962. Parts of the computational calculations were carried out using the HPC infrastructure at University of Antwerp (CalcUA), a division of the Flemish Supercomputer Center VSC, supported financially by the FWO-Vlaanderen and the Flemish Government (EWI Department). L. H. acknowledges the PhD Start-up Fund of Natural Science Foundation of Guangdong Province under Grand No. 2017A030310072. J. Y. acknowledges the funding of Shanghai Jiao Tong University (Nos. YG2016MS51 and YG2017MS54). ; | Approved | Most recent IF: 6.875 | ||
| Call Number | UA @ lucian @ c:irua:153112UA @ admin @ c:irua:153112 | Serial | 5082 | ||
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| Author | Mao, J.; Milovanović, S.P.; Andelkovic, M.; Lai, X.; Cao, Y.; Watanabe, K.; Taniguchi, T.; Covaci, L.; Peeters, F.M.; Geim, A.K.; Jiang, Y.; Andrei, E.Y. | ||||
| Title | Evidence of flat bands and correlated states in buckled graphene superlattices | Type | A1 Journal article | ||
| Year | 2020 | Publication | Nature | Abbreviated Journal | Nature |
| Volume | 584 | Issue | 7820 | Pages | 215-220 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) | ||||
| Abstract | Two-dimensional atomic crystals can radically change their properties in response to external influences, such as substrate orientation or strain, forming materials with novel electronic structure(1-5). An example is the creation of weakly dispersive, 'flat' bands in bilayer graphene for certain 'magic' angles of twist between the orientations of the two layers(6). The quenched kinetic energy in these flat bands promotes electron-electron interactions and facilitates the emergence of strongly correlated phases, such as superconductivity and correlated insulators. However, the very accurate fine-tuning required to obtain the magic angle in twisted-bilayer graphene poses challenges to fabrication and scalability. Here we present an alternative route to creating flat bands that does not involve fine-tuning. Using scanning tunnelling microscopy and spectroscopy, together with numerical simulations, we demonstrate that graphene monolayers placed on an atomically flat substrate can be forced to undergo a buckling transition(7-9), resulting in a periodically modulated pseudo-magnetic field(10-14), which in turn creates a 'post-graphene' material with flat electronic bands. When we introduce the Fermi level into these flat bands using electrostatic doping, we observe a pseudogap-like depletion in the density of states, which signals the emergence of a correlated state(15-17). This buckling of two-dimensional crystals offers a strategy for creating other superlattice systems and, in particular, for exploring interaction phenomena characteristic of flat bands. Buckled monolayer graphene superlattices are found to provide an alternative to twisted bilayer graphene for the study of flat bands and correlated states in a carbon-based material. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000559831500012 | Publication Date | 2020-08-12 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0028-0836 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 64.8 | Times cited | 75 | Open Access |
Not_Open_Access |
| Notes | ; ; | Approved | Most recent IF: 64.8; 2020 IF: 40.137 | ||
| Call Number | UA @ admin @ c:irua:171150 | Serial | 6513 | ||
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| Author | Chaves, A.; Moura, V.N.; Linard, F.J.A.; Covaci, L.; Milošević, M.V. | ||||
| Title | Tunable magnetic focusing using Andreev scattering in superconductor-graphene hybrid devices | Type | A1 Journal article | ||
| Year | 2020 | Publication | Journal Of Applied Physics | Abbreviated Journal | J Appl Phys |
| Volume | 128 | Issue | 12 | Pages | 124303 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) | ||||
| Abstract | We perform the wavepacket dynamics simulation of a graphene-based device where propagating electron trajectories are tamed by an applied magnetic field toward a normal/superconductor interface. The magnetic field controls the incidence angle of the incoming electronic wavepacket at the interface, which results in the tunable electron-hole ratio in the reflected wave function due to the angular dependence of the Andreev reflection. Here, mapped control of the quasiparticle trajectories by the external magnetic field not only defines an experimental probe for fundamental studies of the Andreev reflection in graphene but also lays the foundation for further development of magnetic focusing devices based on nanoengineered superconducting two-dimensional materials. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000576393200002 | Publication Date | 2020-09-28 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0021-8979; 1089-7550 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.2 | Times cited | 1 | Open Access |
Not_Open_Access |
| Notes | ; This work was supported by the Brazilian Council for Research (CNPq) through the PRONEX/FUNCAP and PQ programs and by the Research Foundation-Flanders (FWO). ; | Approved | Most recent IF: 3.2; 2020 IF: 2.068 | ||
| Call Number | UA @ admin @ c:irua:172730 | Serial | 6639 | ||
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| Author | Foumani, A.A.; Forster, D.J.; Ghorbanfekr, H.; Weber, R.; Graf, T.; Niknam, A.R. | ||||
| Title | Atomistic simulation of ultra-short pulsed laser ablation of metals with single and double pulses : an investigation of the re-deposition phenomenon | Type | A1 Journal article | ||
| Year | 2021 | Publication | Applied Surface Science | Abbreviated Journal | Appl Surf Sci |
| Volume | 537 | Issue | Pages | 147775 | |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | The demand for higher throughput in the processing of materials with ultra-short pulsed lasers has motivated studies on the use of double pulses (DP). It has been observed in such studies that at relatively high time delays between the two pulses, the ablated volume is lower than that for a single pulse (SP). This has been attributed to the shielding of the second pulse and the re-deposition of the material removed by the first pulse. The investigation of re-deposition in copper with the aid of atomistic simulations is the main objective of this study. Nevertheless, a computational investigation of SP-ablation and experimental measurement of the SP-ablation depths and threshold fluence are also covered. The applied computational apparatus comprises a combination of molecular dynamics with the two-temperature model and the Helmholtz wave equation. The analysis of the simulation results shows that the derived quantities like the SP-ablation threshold fluence and the ratio of DP ablation depth to SP-ablation depth are in agreement with the experimental values. An important finding of this study is that the characteristics of the re-deposition process are highly dependent on the fluence. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000582798700006 | Publication Date | 2020-09-13 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0169-4332 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.387 | Times cited | 2 | Open Access |
Not_Open_Access |
| Notes | ; The authors thank the Center for High-Performance Computing at Shahid Beheshti University of Iran (SARMAD) for making available the computational resources required for this work. ; | Approved | Most recent IF: 3.387 | ||
| Call Number | UA @ admin @ c:irua:174299 | Serial | 6683 | ||
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| Author | Bafekry, A.; Yagmurcukardes, M.; Shahrokhi, M.; Ghergherehchi, M.; Kim, D.; Mortazavi, B. | ||||
| Title | Electro-optical and mechanical properties of Zinc antimonide (ZnSb) monolayer and bilayer : a first-principles study | Type | A1 Journal article | ||
| Year | 2021 | Publication | Applied Surface Science | Abbreviated Journal | Appl Surf Sci |
| Volume | 540 | Issue | 1 | Pages | 148289 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | Latest synthesis of ZnSb monolayer, encouraged us to conduct density functional theory (DFT) simulations in order to study the structural, magnetic, electronic/optical and mechanical features of the sp2-hybridized honeycomb ZnSb monolayer (ML-ZnSb) and bilayer (BL-ZnSb). Our structural optimizations reveal that ML-ZnSb is an anisotropic hexagonal structure while BL-ZnSb is composed of shifted ZnSb layers which are covalently binded. ML-ZnSb is found to be a ferromagnetic metal, in contrast BL-ZnSb has a non-magnetic indirect band gap semiconducting ground state. For the in-plane polarization, first absorption peak of ML-ZnSb and BL-ZnSb confirm the absorbance of the light within the infrared domain wand visible range, respectively. Moreover, our results reveal that the layer-layer chemical bonding in BL-ZnSb significantly enhances the mechanical response of ML-ZnSb whose in-plane stiness is the smallest among all 2D materials (2DM). Notably, the strong in-plane anisotropy of ML-ZnSb in its stiness reduces in BL-ZnSb. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000599883200005 | Publication Date | 2020-11-09 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0169-4332 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.387 | Times cited | 1 | Open Access |
Not_Open_Access |
| Notes | ; This work was supported by the National Research Foundation of Korea (NRF) grant funded by the Korea government (MSIT) (NRF-2017R1A2B2011989). Computational resources were provided by the Flemish Supercomputer Center (VSC). M.Y. is supported by the Flemish Science Foundation (FWO-Vl) by a postdoctoral fellowship. B.M. and X. Z. appreciate the funding by the Deutsche Forschungsgemeinschaft (DFG, German Research Foundation) under Germanys Excellence Strategy within the Cluster of Excellence PhoenixD (EXC 2122, Project ID 390833453). ; | Approved | Most recent IF: 3.387 | ||
| Call Number | UA @ admin @ c:irua:174956 | Serial | 6688 | ||
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| Author | Ceyhan, E.; Yagmurcukardes, M.; Peeters, F.M.; Sahin, H. | ||||
| Title | Electronic and magnetic properties of single-layer FeCl₂ with defects | Type | A1 Journal article | ||
| Year | 2021 | Publication | Physical Review B | Abbreviated Journal | Phys Rev B |
| Volume | 103 | Issue | 1 | Pages | 014106 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | The formation of lattice defects and their effect on the electronic properties of single-layer FeCl2 are investigated by means of first-principles calculations. Among the vacancy defects, namely mono-, di-, and three-Cl vacancies and mono-Fe vacancy, the formation of mono-Cl vacancy is the most preferable. Comparison of two different antisite defects reveals that the formation of the Fe-antisite defect is energetically preferable to the Cl-antisite defect. While a single Cl vacancy leads to a 1 mu(B) decrease in the total magnetic moment of the host lattice, each Fe vacant site reduces the magnetic moment by 4 mu(B). However, adsorption of an excess Cl atom on the surface changes the electronic structure to a ferromagnetic metal or to a ferromagnetic semiconductor depending on the adsorption site without changing the ferromagnetic state of the host lattice. Both Cl-antisite and Fe-antisite defected domains change the magnetic moment of the host lattice by -1 mu(B) and +3 mu(B), respectively. The electronic ground state of defected structures reveals that (i) single-layer FeCl2 exhibits half-metallicity under the formation of vacancy and Cl-antisite defects; (ii) ferromagnetic metallicity is obtained when a single Cl atom is adsorbed on upper-Cl and Fe sites, respectively; and (iii) ferromagnetic semiconducting behavior is found when a Cl atom is adsorbed on a lower-Cl site or a Fe-antisite defect is formed. Simulated scanning electron microscope images show that atomic-scale identification of defect types is possible from their electronic charge density. Further investigation of the periodically Fe-defected structures reveals that the formation of the single-layer FeCl3 phase, which is a dynamically stable antiferromagnetic semiconductor, is possible. Our comprehensive analysis on defects in single-layer FeCl2 will complement forthcoming experimental observations. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000606969400002 | Publication Date | 2021-01-13 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 2469-9969; 2469-9950 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.836 | Times cited | 5 | Open Access |
Not_Open_Access |
| Notes | ; Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure), and by Flemish Supercomputer Center (VSC). H.S. acknowledges financial support from the Scientific and Technological Research Council of Turkey (TUBITAK) under Project No. 117F095. M.Y. was supported by the Flemish Science Foundation (FWO-Vl) by a postdoctoral fellowship. ; | Approved | Most recent IF: 3.836 | ||
| Call Number | UA @ admin @ c:irua:176039 | Serial | 6689 | ||
| Permanent link to this record | |||||