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Author Çakir, D.; Peeters, F.M. url  doi
openurl 
  Title (up) Dependence of the electronic and transport properties of metal-MoSe2 interfaces on contact structures Type A1 Journal article
  Year 2014 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B  
  Volume 89 Issue 24 Pages 245403  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract Transition metal dichalcogenides (TMDs) are considered as promising candidates for next generation of electronic and optoelectronic devices. To make use of these materials, for instance in field effect transistor applications, it is mandatory to know the detailed properties of contacts of such TMDs with metal electrodes. Here, we investigate the role of the contact structure on the electronic and transport properties of metal-MoSe2 interfaces. Two different contact types, namely face and edge contacts, are studied. We consider both low (Sc) and high (Au) work function metals in order to thoroughly elucidate the role of the metal work function and the type of metal. First principles plane wave calculations and transport calculations based on nonequilibrium Green's function formalism reveal that the contact type has a large impact on the electronic and transport properties of metal-MoSe2 interfaces. For the Sc electrode, the Schottky barrier heights are around 0.25 eV for face contact and bigger than 0.6 eV for edge contact. For the Au case, we calculate very similar barrier heights for both contact types with an average value of 0.5 eV. Furthermore, while the face contact is found to be highly advantageous as compared to the edge contact for the Sc electrode, the latter contact becomes a better choice for the Au electrode. Our findings provide guidelines for the fabrication of TMD-based devices.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000336917700004 Publication Date 2014-06-04  
  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 39 Open Access  
  Notes ; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem foundation of the Flemish government. Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure), and HPC infrastructure of the University of Antwerp (CalcUA), a division of the Flemish Supercomputer Center (VSC), which is funded by the Hercules foundation. D. C. is supported by a FWO Pegasus-short Marie Curie Fellowship. ; Approved Most recent IF: 3.836; 2014 IF: 3.736  
  Call Number UA @ lucian @ c:irua:117750 Serial 644  
Permanent link to this record
 

 
Author Ghorbanfekr-Kalashami, H.; Vasu, K.S.; Nair, R.R.; Peeters, F.M.; Neek-Amal, M. url  doi
openurl 
  Title (up) 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.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  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  
  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  
Permanent link to this record
 

 
Author Baelus, B.J.; Peeters, F.M. pdf  doi
openurl 
  Title (up) Dependence of the vortex configuration on the geometry of mesoscopic flat samples Type A1 Journal article
  Year 2002 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B  
  Volume 65 Issue 10 Pages 104515-12  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract The influence of the geometry of a thin superconducting sample on the penetration of the magnetic field lines and the arrangement of vortices are investigated theoretically. We compare the vortex state of superconducting disks, squares, and triangles with the same surface area having nonzero thickness. The coupled nonlinear Ginzburg-Landau equations are solved self-consistently and the important demagnetization effects are taken into account. We calculate and compare quantities such as the free energy, the magnetization, the Cooper-pair density, the magnetic field distribution, and the superconducting current density for the three geometries. For given vorticity the vortex lattice is different for the three geometries, i.e., it tries to adapt to the geometry of the sample. This also influences the stability range of the different vortex states. For certain magnetic field ranges we found a coexistence of a giant vortex placed in the center and single vortices towards the corners of the sample. The H-T phase diagram is obtained for the three investigated geometries and we found that the critical magnetic field is substantially enhanced for the triangle geometry.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000174548300111 Publication Date 2002-07-27  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0163-1829;1095-3795; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.836 Times cited 189 Open Access  
  Notes Approved Most recent IF: 3.836; 2002 IF: NA  
  Call Number UA @ lucian @ c:irua:102833 Serial 645  
Permanent link to this record
 

 
Author Stopa, T.; Szafran, B.; Tavernier, M.B.; Peeters, F.M. url  doi
openurl 
  Title (up) Dependence of the vortex structure in quantum dots on the range of the inter-electron interaction Type A1 Journal article
  Year 2006 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B  
  Volume 73 Issue 7 Pages 075315,1-9  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Lancaster, Pa Editor  
  Language Wos 000235668900075 Publication Date 2006-02-10  
  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 7 Open Access  
  Notes Approved Most recent IF: 3.836; 2006 IF: 3.107  
  Call Number UA @ lucian @ c:irua:57002 Serial 646  
Permanent link to this record
 

 
Author Berdiyorov, G.; Harrabi, K.; Mehmood, U.; Peeters, F.M.; Tabet, N.; Zhang, J.; Hussein, I.A.; McLachlan, M.A. doi  openurl
  Title (up) Derivatization and diffusive motion of molecular fullerenes : ab initio and atomistic simulations Type A1 Journal article
  Year 2015 Publication Journal of applied physics Abbreviated Journal J Appl Phys  
  Volume 118 Issue 118 Pages 025101  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract Using first principles density functional theory in combination with the nonequilibrium Green's function formalism, we study the effect of derivatization on the electronic and transport properties of C-60 fullerene. As a typical example, we consider [6,6]-phenyl-C-61-butyric acid methyl ester (PCBM), which forms one of the most efficient organic photovoltaic materials in combination with electron donating polymers. Extra peaks are observed in the density of states (DOS) due to the formation of new electronic states localized at/near the attached molecule. Despite such peculiar behavior in the DOS of an isolated molecule, derivatization does not have a pronounced effect on the electronic transport properties of the fullerene molecular junctions. Both C-60 and PCBM show the same response to finite voltage biasing with new features in the transmission spectrum due to voltage induced delocalization of some electronic states. We also study the diffusive motion of molecular fullerenes in ethanol solvent and inside poly(3-hexylthiophene) lamella using reactive molecular dynamics simulations. We found that the mobility of the fullerene reduces considerably due to derivatization; the diffusion coefficient of C-60 is an order of magnitude larger than the one for PCBM. (c) 2015 AIP Publishing LLC.  
  Address  
  Corporate Author Thesis  
  Publisher American Institute of Physics Place of Publication New York, N.Y. Editor  
  Language Wos 000357961000036 Publication Date 2015-07-10  
  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 2.068 Times cited 2 Open Access  
  Notes ; K.H., U.M. and I.A.H. would like to thank the National Science, Technology and Innovation Program of KACST for funding this research under Project No. 12-ENE2379-04. They also acknowledge support from KFUPM and Research Institute. ; Approved Most recent IF: 2.068; 2015 IF: 2.183  
  Call Number c:irua:127098 Serial 652  
Permanent link to this record
 

 
Author Doevenspeck, J.; Zografos, O.; Gurunarayanan, S.; Lauwereins, R.; Raghavan, P.; Sorée, B. url  doi
openurl 
  Title (up) Design and simulation of plasmonic interference-based majority gate Type A1 Journal article
  Year 2017 Publication AIP advances Abbreviated Journal  
  Volume 7 Issue 6 Pages 065116  
  Keywords A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)  
  Abstract Major obstacles in current CMOS technology, such as the interconnect bottleneck and thermal heat management, can be overcome by employing subwavelength-scaled light in plasmonic waveguides and devices. In this work, a plasmonic structure that implements the majority (MAJ) gate function is designed and thoroughly studied through simulations. The structure consists of three merging waveguides, serving as the MAJ gate inputs. The information of the logic signals is encoded in the phase of transmitted surface plasmon polaritons (SPP). SPPs are excited at all three inputs and the phase of the output SPP is determined by theMAJof the input phases. The operating dimensions are identified and the functionality is verified for all input combinations. This is the first reported simulation of a plasmonic MAJ gate and thus contributes to the field of optical computing at the nanoscale. (C) 2017 Author(s).  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000404621200036 Publication Date 2017-06-23  
  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 Times cited Open Access  
  Notes Approved no  
  Call Number UA @ admin @ c:irua:152632 Serial 7764  
Permanent link to this record
 

 
Author Xu, W.; Peeters, F.M.; Devreese, J.T.; Leadley, D.R.; Nicholas, R.J. doi  openurl
  Title (up) Destruction of magnetophonon resonance in high magnetic fields from impurity and phonon scattering in heterojunctions Type A1 Journal article
  Year 1996 Publication International journal of modern physics: B: condensed matter physics, statistical physics, applied physics Abbreviated Journal Int J Mod Phys B  
  Volume 10 Issue Pages 169-202  
  Keywords A1 Journal article; Condensed Matter Theory (CMT); Theory of quantum systems and complex systems  
  Abstract  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Singapore Editor  
  Language Wos A1996TR56200002 Publication Date 2004-10-12  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0217-9792;1793-6578; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 0.937 Times cited 11 Open Access  
  Notes Approved CHEMISTRY, PHYSICAL 54/144 Q2 # PHYSICS, ATOMIC, MOLECULAR & CHEMICAL 9/35 Q2 #  
  Call Number UA @ lucian @ c:irua:15803 Serial 664  
Permanent link to this record
 

 
Author Xu, W.; Leadley, D.R.; Peeters, F.M.; Devreese, J.T.; Nicholas, R.J.; Harris, J.J.; Foxon, C.T. openurl 
  Title (up) Destruction of magnetophonon resonance in high mobility heterojunctions from competition between elastic and inelastic scattering Type P3 Proceeding
  Year 1994 Publication Proceedings of the International Conference on the Physics of Semiconductors Abbreviated Journal  
  Volume 22 Issue Pages 839-842  
  Keywords P3 Proceeding; Condensed Matter Theory (CMT); Theory of quantum systems and complex systems  
  Abstract  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos Publication Date 0000-00-00  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN ISBN Additional Links UA library record  
  Impact Factor Times cited Open Access  
  Notes Approved no  
  Call Number UA @ lucian @ c:irua:9284 Serial 665  
Permanent link to this record
 

 
Author Harrabi, K.; Gasmi, K.; Mekki, A.; Bahlouli, H.; Kunwar, S.; Milošević, M.V. pdf  url
doi  openurl
  Title (up) Detection and measurement of picoseconds-pulsed laser energy using a NbTiN superconducting filament Type A1 Journal article
  Year 2023 Publication IEEE transactions on applied superconductivity Abbreviated Journal  
  Volume 33 Issue 5 Pages 2400205-5  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract investigate non-equilibrium states created by a laser beam incident on a superconducting NbTiN filament subject to an electrical pulse at 4 K. In absence of the laser excitation, when the amplitude of the current pulse applied to the filament exceeds the critical current value, we monitored the delay time td that marks the collapse of the superconducting phase which is then followed by a voltage rise. We linked the delay time to the applied current using the time-dependent Ginzburg-Landau (TDGL) theory, which enabled us to deduce the cooling (or heat-removal) time from the fit to the experimental data. Subsequently, we exposed the filament biased with a current pulse close to its critical value to a focused laser beam, inducing a normal state in the impact region of the laser beam. We showed that the energy of the incident beam and the incurred delay time are related to each other by a simple expression, that enables direct measurement of incident beam energy by temporal monitoring of the transport response. This method can be extended for usage in single-photon detection regime, and be used for accurate calibration of an arbitrary light source.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000946265900016 Publication Date 2023-02-14  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1051-8223 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 1.8 Times cited Open Access OpenAccess  
  Notes Approved Most recent IF: 1.8; 2023 IF: NA  
  Call Number UA @ admin @ c:irua:195110 Serial 7295  
Permanent link to this record
 

 
Author Tang, C.S.; Zeng, S.; Wu, J.; Chen, S.; Naradipa, M.A.; Song, D.; Milošević, M.V.; Yang, P.; Diao, C.; Zhou, J.; Pennycook, S.J.; Breese, M.B.H.; Cai, C.; Venkatesan, T.; Ariando, A.; Yang, M.; Wee, A.T.S.; Yin, X. url  doi
openurl 
  Title (up) Detection of two-dimensional small polarons at oxide interfaces by optical spectroscopy Type A1 Journal article
  Year 2023 Publication Applied physics reviews Abbreviated Journal  
  Volume 10 Issue 3 Pages 031406-31409  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract Two-dimensional (2D) perovskite oxide interfaces are ideal systems to uncover diverse emergent properties, such as the arising polaronic properties from short-range charge-lattice interactions. Thus, a technique to detect this quasiparticle phenomenon at the buried interface is highly coveted. Here, we report the observation of 2D small-polarons at the LaAlO3/SrTiO3 conducting interface using high-resolution spectroscopic ellipsometry. First-principles investigations show that interfacial electron-lattice coupling mediated by the longitudinal phonon mode facilitates the formation of these polarons. This study resolves the long-standing question by attributing the formation of interfacial 2D small polarons to the significant mismatch between experimentally measured interfacial carrier density and theoretical values. Our study sheds light on the complexity of broken periodic lattice-induced quasi-particle effects and its relationship with exotic phenomena at complex oxide interfaces. Meanwhile, this work establishes spectroscopic ellipsometry as a useful technique to detect and locate optical evidence of polaronic states and other emerging quantum properties at the buried interface.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 001038283300001 Publication Date 2023-09-06  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1931-9401 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 15 Times cited Open Access OpenAccess  
  Notes Approved Most recent IF: 15; 2023 IF: 13.667  
  Call Number UA @ admin @ c:irua:198433 Serial 8847  
Permanent link to this record
 

 
Author Kocabas, T.; Ozden, A.; Demiroglu, I.; Cakir, D.; Sevik, C. doi  openurl
  Title (up) Determination of Dynamically Stable Electrenes toward Ultrafast Charging Battery Applications Type A1 Journal article
  Year 2018 Publication The journal of physical chemistry letters Abbreviated Journal  
  Volume 9 Issue 15 Pages 4267-4274  
  Keywords A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)  
  Abstract Electrenes, an atomically thin form of layered electrides, are very recent members of the 2D materials family. In this work, we employed first principle calculations to determine stable, exfoliatable, and application-promising 2D electrene materials among possible M2X compounds, where M is a group II-A metal and X is a nonmetal element (C, N, P, As, and Sb). The promise of stable electrene compounds for battery applications is assessed via their exfoliation energy, adsorption properties, and migration energy barriers toward relevant Li, Na, K, and Ca atoms. Our calculations revealed five new stable electrene candidates in addition to previously known Ca2N and Sr2N. Among these seven dynamically stable electrenes, Ba2As, Ba2P, Ba2Sb, Ca2N, Sr2N, and Sr2P are found to be very promising for either K or Na ion batteries due to their extremely low migration energy barriers (5-16 meV), which roughly demonstrates 105 times higher mobility than graphene and two to four times higher mobility than other promising 2D materials such as MXene (Mo2C).  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000440956500020 Publication Date 2018-07-11  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1948-7185 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor Times cited Open Access  
  Notes Approved no  
  Call Number UA @ admin @ c:irua:193765 Serial 7779  
Permanent link to this record
 

 
Author Akbali, B.; Yagmurcukardes, M.; Peeters, F.M.; Lin, H.-Y.; Lin, T.-Y.; Chen, W.-H.; Maher, S.; Chen, T.-Y.; Huang, C.-H. pdf  doi
openurl 
  Title (up) Determining the molecular orientation on the metal nanoparticle surface through surface-enhanced Raman spectroscopy and density functional theory simulations Type A1 Journal article
  Year 2021 Publication Journal Of Physical Chemistry C Abbreviated Journal J Phys Chem C  
  Volume 125 Issue 29 Pages 16289-16295  
  Keywords A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)  
  Abstract We report here the efficacy of surface-enhanced Raman spectroscopy (SERS) measurements as a probe for molecular orientation. 4-Aminobenzoic acid (PABA) on a surface consisting of silver (Ag) nanoparticles (NPs) is investigated. We find that the orientation of the PABA molecule on the SERS substrate is estimated based on the relative change in the magnitude of the C-H stretching bands on the SERS substrate, and it is found that the molecule assumes a horizontal orientation on the Ag-NP surface. The strong molecule-metal interaction is determined by an abnormal enhanced SERS band appearing at 980 cm(-1), and the peak is assigned to an out-of-plane amine vibrational mode, which is supported by our ab initio calculations. DFT-based Raman activity calculations corroborate the SERS results, revealing that (i) the PABA molecule attaches to the surface of Ag-NPs with its alpha dimers rather than single-molecule binding and (ii) the molecule preserves its alpha dimers in an aqueous environment. Our results demonstrate that SERS can be used to gain deeper insights into the molecular orientation on metal nanoparticle surfaces.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000680445800055 Publication Date 2021-07-19  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1932-7447; 1932-7455 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 4.536 Times cited 2 Open Access Not_Open_Access  
  Notes Approved Most recent IF: 4.536  
  Call Number UA @ admin @ c:irua:180455 Serial 6978  
Permanent link to this record
 

 
Author Hoat, D.M.; Duy Khanh Nguyen; Bafekry, A.; Vo Van On; Ul Haq, B.; Hoang, D.-Q.; Cocoletzi, G.H.; Rivas-Silva, J.F. pdf  doi
openurl 
  Title (up) Developing feature-rich electronic and magnetic properties in the beta-As monolayer for spintronic and optoelectronic applications by C and Si doping : a first-principles study Type A1 Journal article
  Year 2021 Publication Surfaces and interfaces Abbreviated Journal  
  Volume 27 Issue Pages 101534  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract In this work, the carbon (C) and silicon (Si) doping and codoping effects on beta-arsenene (As) monolayer structural, electronic, and magnetic properties have been comprehensively investigated using first-principles calculations. The studied two-dimensional (2D) materials exhibit good stability. Pristine beta-As single layer is an indirect gap semiconductor with a band gap of 1.867(2.441) eV as determined by PBE(HSE06) functional. Due to the difference in atomic size and electronic interactions, C and Si substitution induces a significant local structural distortion. Depending upon dopant concentration and doping sites, feature-rich electronic properties including non-magnetic semiconductor, magnetic semiconductor and half-metallicity may be obtained, which result from p-p interactions. High spin-polarization at the Fermi level vicinity and significant magnetism suggest As:1C, As:2C, As:1Si, As:2Si, and As:CSi systems as prospective spintronic 2D materials. While, the C-C, Si-Si, and C-Si dimer doping decreases electronic band gap, making the layer more suitable for applications in optoelectronic devices. Results presented herein may suggest an efficient approach to create novel multi-functional 2D materials from beta-As monolayer.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000711791100002 Publication Date 2021-10-19  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2468-0230 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor Times cited Open Access Not_Open_Access  
  Notes Approved Most recent IF: NA  
  Call Number UA @ admin @ c:irua:184138 Serial 6979  
Permanent link to this record
 

 
Author Callewaert, V. url  openurl
  Title (up) Development and application of a non-local theory for the description of positron surface states Type Doctoral thesis
  Year 2018 Publication Abbreviated Journal  
  Volume Issue Pages  
  Keywords Doctoral thesis; Condensed Matter Theory (CMT)  
  Abstract  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Antwerpen Editor  
  Language Wos Publication Date  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN ISBN Additional Links UA library record  
  Impact Factor Times cited Open Access  
  Notes Approved Most recent IF: NA  
  Call Number UA @ lucian @ c:irua:155688 Serial 5089  
Permanent link to this record
 

 
Author Callewaert, V. url  openurl
  Title (up) Development and application of a non-local theory for the description of positron surface states Type Doctoral thesis
  Year 2018 Publication Abbreviated Journal  
  Volume Issue Pages 151 p.  
  Keywords Doctoral thesis; Condensed Matter Theory (CMT)  
  Abstract  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos Publication Date  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN ISBN Additional Links UA library record  
  Impact Factor Times cited Open Access  
  Notes Approved Most recent IF: NA  
  Call Number UA @ admin @ c:irua:155688 Serial 5204  
Permanent link to this record
 

 
Author Peeters, F.M.; Li, X.Q.; Matulis, A. openurl 
  Title (up) Devices consisting of hybrid systems: ferro-magnetic and superconducting disks on top of a heterojunction Type P3 Proceeding
  Year 1997 Publication Abbreviated Journal  
  Volume Issue Pages 253-261  
  Keywords P3 Proceeding; Condensed Matter Theory (CMT)  
  Abstract  
  Address  
  Corporate Author Thesis  
  Publisher World Scientific Place of Publication London Editor  
  Language Wos Publication Date 0000-00-00  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN ISBN Additional Links UA library record  
  Impact Factor Times cited Open Access  
  Notes Approved Most recent IF: NA  
  Call Number UA @ lucian @ c:irua:19307 Serial 685  
Permanent link to this record
 

 
Author Saqlain, M.A.; Hussain, A.; Siddiq, D.M.; Leenaerts, O.; Leitão, A.A. pdf  doi
openurl 
  Title (up) DFT Study of Synergistic Catalysis of the Water-Gas-Shift Reaction on Cu-Au Bimetallic Surfaces Type A1 Journal article
  Year 2016 Publication ChemCatChem Abbreviated Journal Chemcatchem  
  Volume 8 Issue 8 Pages 1208-1217  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract The water-gas-shift reaction (WGSR) is an important industrial process that can be significantly enhanced at suitable catalyst surfaces. In this work, we investigate the catalytic behavior of metallic Cu(1 0 0) and bimetallic Cu–Au(1 0 0) surfaces. With density functional theory calculations, the variation in the Gibbs free energy (ΔG°), the activation barriers, and the rate constants for the WGSR are calculated. The variation in ΔG° for water dissociation shows that the process is spontaneous up to 520 K on the bimetallic surface and up to 229 K on the Cu(1 0 0) surface. The calculated rate constants for the process also show that the bimetallic surface is much more reactive than the Cu(1 0 0) surface. The calculated pressure–temperature phase diagram for water dissociation shows that the partial pressure of H2O required for water dissociation on the bimetallic surface is substantially lower than that on the Cu(1 0 0) surface at all the studied temperatures. Additionally, the calculations demonstrate that the kinetics of the water-gas-shift reaction is dominated by redox processes on both the surfaces.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000373074900026 Publication Date 2016-02-26  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1867-3880 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 4.803 Times cited 8 Open Access  
  Notes ; The authors would like to thank the Brazilian agencies CNPq, CAPES, FAPEMIG (CEX-PPM-00262/13), and TWAS for financial support and CENAPAD-SP for computational facilities. M.A. Saqlain pays special thanks to all the members of GFQSI for making his stay in Brazil memorable. ; Approved Most recent IF: 4.803  
  Call Number c:irua:133236 Serial 4070  
Permanent link to this record
 

 
Author da Costa, W.B.; Peeters, F.M. doi  openurl
  Title (up) Diagonalization of the generalized Feynman bipolaron model in a magnetic field Type A1 Journal article
  Year 1995 Publication Journal of physics : condensed matter Abbreviated Journal J Phys-Condens Mat  
  Volume 7 Issue Pages 1293-1304  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication London Editor  
  Language Wos A1995QJ24700011 Publication Date 2002-08-25  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0953-8984;1361-648X; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 2.346 Times cited 18 Open Access  
  Notes Approved no  
  Call Number UA @ lucian @ c:irua:12199 Serial 687  
Permanent link to this record
 

 
Author Li, B.; Partoens, B.; Peeters, F.M.; Magnus, W. pdf  doi
openurl 
  Title (up) Dielectric mismatch effect on coupled impurity states in a freestanding nanowire Type A1 Journal article
  Year 2009 Publication Microelectronics journal Abbreviated Journal Microelectron J  
  Volume 40 Issue 3 Pages 446-448  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract We studied the coupled impurity states in a freestanding semiconductor nanowire (NW), within the effective mass approximation and including the effect of the dielectric mismatch, by using finite element method. Bonding and anti-bonding states are found and their energies converge with increasing distance di between the two impurities. The dependence of the binding energy on the wire radius R and the distance di between the two impurities is investigated, and we compare it with the result of a freestanding NW that contains a single impurity.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Luton Editor  
  Language Wos 000264694700017 Publication Date 2008-07-30  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0026-2692; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 1.163 Times cited 4 Open Access  
  Notes Approved Most recent IF: 1.163; 2009 IF: 0.778  
  Call Number UA @ lucian @ c:irua:76410 Serial 690  
Permanent link to this record
 

 
Author Li, B.; Partoens, B.; Peeters, F.M.; Magnus, W. url  doi
openurl 
  Title (up) Dielectric mismatch effect on coupled shallow impurity states in a semiconductor nanowire Type A1 Journal article
  Year 2009 Publication Physical review : B : solid state Abbreviated Journal Phys Rev B  
  Volume 79 Issue 8 Pages 085306,1-085306,7  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract Coupled shallow impurity states in a freestanding semiconductor nanowire and in a semiconductor nanowire surrounded by a metallic gate are studied within the effective-mass approximation. Bonding and antibonding states are found due to the coupling of the two impurities, and their energy converges with increasing distance di between the two impurities. The dependences of the binding energy on the wire radius R, the distance di between the two impurities, and the impurity radial position in the nanowire are examined.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Lancaster, Pa Editor  
  Language Wos 000263816000051 Publication Date 2009-02-09  
  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 11 Open Access  
  Notes Approved Most recent IF: 3.836; 2009 IF: 3.475  
  Call Number UA @ lucian @ c:irua:76223 Serial 691  
Permanent link to this record
 

 
Author Li, B.; Slachmuylders, A.F.; Partoens, B.; Magnus, W.; Peeters, F.M. url  doi
openurl 
  Title (up) Dielectric mismatch effect on shallow impurity states in a semiconductor nanowire Type A1 Journal article
  Year 2008 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B  
  Volume 77 Issue Pages 115335,1-10  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Lancaster, Pa Editor  
  Language Wos 000254542800131 Publication Date 2008-03-19  
  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 24 Open Access  
  Notes Approved Most recent IF: 3.836; 2008 IF: 3.322  
  Call Number UA @ lucian @ c:irua:69630 Serial 692  
Permanent link to this record
 

 
Author Slachmuylders, A.F.; Partoens, B.; Magnus, W.; Peeters, F.M. url  doi
openurl 
  Title (up) Dielectric mismatch effect on the exciton states in cylindrical nanowires Type A1 Journal article
  Year 2006 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B  
  Volume 74 Issue 23 Pages 235321,1-8  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Lancaster, Pa Editor  
  Language Wos 000243195700080 Publication Date 2006-12-20  
  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 39 Open Access  
  Notes Approved Most recent IF: 3.836; 2006 IF: 3.107  
  Call Number UA @ lucian @ c:irua:62178 Serial 693  
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Author Komendová, L.; Milošević, M.V.; Shanenko, A.A.; Peeters, F.M. url  doi
openurl 
  Title (up) Different length scales for order parameters in two-gap superconductors : extended Ginzburg-Landau theory Type A1 Journal article
  Year 2011 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B  
  Volume 84 Issue 6 Pages 064522-064522,5  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract Using the Ginzburg-Landau theory extended to the next-to-leading order, we determine numerically the healing lengths of the two order parameters at the two-gap superconductor/normal metal interface. We demonstrate on several examples that those can be different even in the strict domain of applicability of the Ginzburg-Landau theory. This justifies the use of this theory to describe relevant physics of two-gap superconductors, distinguishing them from their single-gap counterparts. The calculational degree of complexity increases only slightly with respect to the conventional Ginzburg-Landau expansion, thus the extended Ginzburg-Landau model remains numerically far less demanding compared to the full microscopic approaches.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000294226000013 Publication Date 2011-08-25  
  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 56 Open Access  
  Notes ; This work was supported by the Flemish Science Foundation (FWO-Vl), the Belgian Science Policy (IAP), and the ESF-INSTANS network. ; Approved Most recent IF: 3.836; 2011 IF: 3.691  
  Call Number UA @ lucian @ c:irua:92414 Serial 695  
Permanent link to this record
 

 
Author Baelus, B.J.; Kanda, A.; Peeters, F.M.; Ootuka, Y.; Kadowaki openurl 
  Title (up) Different temperature dependence of the phase boundary for multivortex and giant vortex states in mesoscopic superconductors Type P1 Proceeding
  Year 2006 Publication AIP conference proceedings T2 – 24th International Conference on Low Temperature Physics (LT24), AUG 10-17, 2005, Orlando, FL Abbreviated Journal  
  Volume Issue Pages 743-744  
  Keywords P1 Proceeding; Condensed Matter Theory (CMT)  
  Abstract Within the framework of the nonlinear Ginzburg-Landau theory, we calculated the full phase diagram for a superconducting disk with radius R = 4 (T = 0) and we studied the behavior of the penetration and expulsion fields as a function of temperature for multivortex and giant vortex states.  
  Address  
  Corporate Author Thesis  
  Publisher Amer inst physics Place of Publication Melville Editor  
  Language Wos Publication Date 0000-00-00  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume 850 Series Issue Part a-b Edition  
  ISSN 0-7354-0347-3; 0094-243x ISBN Additional Links UA library record; WoS full record;  
  Impact Factor Times cited Open Access  
  Notes Approved Most recent IF: NA  
  Call Number UA @ lucian @ c:irua:103642 Serial 696  
Permanent link to this record
 

 
Author Carvalho, J.C.N.; Nelissen, K.; Ferreira, W.P.; Farias, G.A.; Peeters, F.M. url  doi
openurl 
  Title (up) Diffusion in a quasi-one-dimensional system on a periodic substrate Type A1 Journal article
  Year 2012 Publication Physical review : E : statistical, nonlinear, and soft matter physics Abbreviated Journal Phys Rev E  
  Volume 85 Issue 2:1 Pages 021136-021136,8  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract The diffusion of charged particles interacting through a repulsive Yukawa potential, exp(-r/lambda)/r, confined by a parabolic potential in the y direction and subjected to a periodic substrate potential in the x direction is investigated. Langevin dynamic simulations are used to investigate the effect of the particle density, the amplitude of the periodic substrate, and the range of the interparticle interaction potential on the diffusive behavior of the particles. We found that in general the diffusion is suppressed with increasing the amplitude of the periodic potential, but for specific values of the strength of the substrate potential a remarkable increase of the diffusion is found with increasing the periodic potential amplitude. In addition, we found a strong dependence of the diffusion on the specific arrangement of the particles, e. g., single-chain versus multichain configuration. For certain particle configurations, a reentrant behavior of the diffusion is found as a function of the substrate strength due to structural transitions in the ordering of the particles.  
  Address  
  Corporate Author Thesis  
  Publisher American Institute of Physics Place of Publication Woodbury (NY) Editor  
  Language Wos 000300671500007 Publication Date 2012-02-24  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1539-3755;1550-2376; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 2.366 Times cited 9 Open Access  
  Notes ; This work was supported by the Brazilian agencies CNPq and FUNCAP (PRONEX-Grant), the Flemish Science Foundation (FWO-Vl), and the bilateral projects between Flanders and Brazil and the Flemish Science Foundation (FWO-VI) and CNPq. ; Approved Most recent IF: 2.366; 2012 IF: 2.313  
  Call Number UA @ lucian @ c:irua:97203 Serial 698  
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Author Sadeghi, A.; Neek-Amal, M.; Berdiyorov, G.R.; Peeters, F.M. url  doi
openurl 
  Title (up) Diffusion of fluorine on and between graphene layers Type A1 Journal article
  Year 2015 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B  
  Volume 91 Issue 91 Pages 014304  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract Using first-principles calculations and reactive force field molecular dynamics simulations, we study the structural properties and dynamics of a fluorine (F) atom, either adsorbed on the surface of single layer graphene (F/GE) or between the layers of AB stacked bilayer graphene (F@ bilayer graphene). It is found that the diffusion of the F atom is very different in those cases, and that the mobility of the F atom increases by about an order of magnitude when inserted between two graphene layers. The obtained diffusion constant for F/GE is twice larger than that experimentally found for gold adatom and theoretically found for C-60 molecule on graphene. Our study provides important physical insights into the dynamics of fluorine atoms between and on graphene layers and explains the mechanism behind the separation of graphite layers due to intercalation of F atoms.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Lancaster, Pa Editor  
  Language Wos 000349125800002 Publication Date 2015-01-08  
  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 15 Open Access  
  Notes ; This work was supported by the Flemish Science Foundation (FWO-VI) and the Methusalem Foundation of the Flemish Government. ; Approved Most recent IF: 3.836; 2015 IF: 3.736  
  Call Number UA @ lucian @ c:irua:132561 Serial 4161  
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Author Becker, T.; Nelissen, K.; Cleuren, B.; Partoens, B.; van den Broeck, C. url  doi
openurl 
  Title (up) Diffusion of interacting particles in discrete geometries Type A1 Journal article
  Year 2013 Publication Physical review letters Abbreviated Journal Phys Rev Lett  
  Volume 111 Issue 11 Pages 110601  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract We evaluate the self-diffusion and transport diffusion of interacting particles in a discrete geometry consisting of a linear chain of cavities, with interactions within a cavity described by a free-energy function. Exact analytical expressions are obtained in the absence of correlations, showing that the self-diffusion can exceed the transport diffusion if the free-energy function is concave. The effect of correlations is elucidated by comparison with numerical results. Quantitative agreement is obtained with recent experimental data for diffusion in a nanoporous zeolitic imidazolate framework material, ZIF-8.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication New York, N.Y. Editor  
  Language Wos 000324233800001 Publication Date 2013-09-11  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0031-9007;1079-7114; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 8.462 Times cited 22 Open Access  
  Notes ; This work was supported by the Flemish Science Foundation (FWO-Vlaanderen). ; Approved Most recent IF: 8.462; 2013 IF: 7.728  
  Call Number UA @ lucian @ c:irua:111176 Serial 699  
Permanent link to this record
 

 
Author Becker, T.; Nelissen, K.; Cleuren, B.; Partoens, B.; Van den Broeck, C. url  doi
openurl 
  Title (up) Diffusion of interacting particles in discrete geometries: Equilibrium and dynamical properties Type A1 Journal article
  Year 2014 Publication Physical review : E : statistical, nonlinear, and soft matter physics Abbreviated Journal Phys Rev E  
  Volume 90 Issue 5 Pages 052139  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract We expand on a recent study of a lattice model of interacting particles [Phys. Rev. Lett. 111, 110601 (2013)]. The adsorption isotherm and equilibrium fluctuations in particle number are discussed as a function of the interaction. Their behavior is similar to that of interacting particles in porous materials. Different expressions for the particle jump rates are derived from transition-state theory. Which expression should be used depends on the strength of the interparticle interactions. Analytical expressions for the self-and transport diffusion are derived when correlations, caused by memory effects in the environment, are neglected. The diffusive behavior is studied numerically with kinetic Monte Carlo (kMC) simulations, which reproduces the diffusion including correlations. The effect of correlations is studied by comparing the analytical expressions with the kMC simulations. It is found that the Maxwell-Stefan diffusion can exceed the self-diffusion. To our knowledge, this is the first time this is observed. The diffusive behavior in one-dimensional and higher-dimensional systems is qualitatively the same, with the effect of correlations decreasing for increasing dimension. The length dependence of both the self-and transport diffusion is studied for one-dimensional systems. For long lengths the self-diffusion shows a 1/L dependence. Finally, we discuss when agreement with experiments and simulations can be expected. The assumption that particles in different cavities do not interact is expected to hold quantitatively at low and medium particle concentrations if the particles are not strongly interacting.  
  Address  
  Corporate Author Thesis  
  Publisher American Institute of Physics Place of Publication Woodbury (NY) Editor  
  Language Wos 000345251500004 Publication Date 2014-12-04  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1539-3755;1550-2376; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 2.366 Times cited 8 Open Access  
  Notes ; This work was supported by the Flemish Science Foundation (Fonds Wetenschappelijk Onderzoek), Project No. G.0388.11. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center), funded by the Hercules Foundation and the Flemish Government, Department EWI. ; Approved Most recent IF: 2.366; 2014 IF: 2.288  
  Call Number UA @ lucian @ c:irua:122134 Serial 700  
Permanent link to this record
 

 
Author Xu, W.; Peeters, F.M.; Devreese, J.T. openurl 
  Title (up) Diffusion-to-streaming transition in a two-dimensional electron system in a polar semiconductor Type A1 Journal article
  Year 1991 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B  
  Volume 43 Issue Pages 14134-14141  
  Keywords A1 Journal article; Condensed Matter Theory (CMT); Theory of quantum systems and complex systems  
  Abstract  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Lancaster, Pa Editor  
  Language Wos A1991FQ97400035 Publication Date 0000-00-00  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1098-0121; 0163-1829 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.736 Times cited 24 Open Access  
  Notes Approved no  
  Call Number UA @ lucian @ c:irua:913 Serial 701  
Permanent link to this record
 

 
Author Ibrahim, I.S.; Schweigert, V.A.; Peeters, F.M. doi  openurl
  Title (up) Diffusive transport in a Hall junction with a micro-inhomogeneous magnetic field Type A1 Journal article
  Year 1998 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B  
  Volume 57 Issue Pages 15416-15427  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Lancaster, Pa Editor  
  Language Wos 000074643000057 Publication Date 2002-07-27  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0163-1829;1095-3795; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.836 Times cited 41 Open Access  
  Notes Approved Most recent IF: 3.836; 1998 IF: NA  
  Call Number UA @ lucian @ c:irua:24165 Serial 702  
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