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Author Souza, J.C.B.; Vizarim, N.P.; Reichhardt, C.J.O.; Reichhardt, C.; Venegas, P.A. pdf  url
doi  openurl
  Title Magnus induced diode effect for skyrmions in channels with periodic potentials Type A1 Journal article
  Year 2023 Publication Journal of physics : condensed matter Abbreviated Journal  
  Volume 35 Issue 1 Pages (down) 015804-15810  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract Using a particle based model, we investigate the skyrmion dynamical behavior in a channel where the upper wall contains divots of one depth and the lower wall contains divots of a different depth. Under an applied driving force, skyrmions in the channels move with a finite skyrmion Hall angle that deflects them toward the upper wall for -x direction driving and the lower wall for +x direction driving. When the upper divots have zero height, the skyrmions are deflected against the flat upper wall for -x direction driving and the skyrmion velocity depends linearly on the drive. For +x direction driving, the skyrmions are pushed against the lower divots and become trapped, giving reduced velocities and a nonlinear velocity-force response. When there are shallow divots on the upper wall and deep divots on the lower wall, skyrmions get trapped for both driving directions; however, due to the divot depth difference, skyrmions move more easily under -x direction driving, and become strongly trapped for +x direction driving. The preferred -x direction motion produces what we call a Magnus diode effect since it vanishes in the limit of zero Magnus force, unlike the diode effects observed for asymmetric sawtooth potentials. We show that the transport curves can exhibit a series of jumps or dips, negative differential conductivity, and reentrant pinning due to collective trapping events. We also discuss how our results relate to recent continuum modeling on a similar skyrmion diode system.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000880827900001 Publication Date 2022-10-22  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0953-8984 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 2.7 Times cited Open Access OpenAccess  
  Notes Approved Most recent IF: 2.7; 2023 IF: 2.649  
  Call Number UA @ admin @ c:irua:192031 Serial 7320  
Permanent link to this record
 
 
Author Nakhaee, M.; Yagmurcukardes, M.; Ketabi, S.A.; Peeters, F.M. pdf  doi
openurl 
  Title Single-layer structures of a100- and b010-Gallenene : a tight-binding approach Type A1 Journal article
  Year 2019 Publication Physical chemistry, chemical physics Abbreviated Journal Phys Chem Chem Phys  
  Volume 21 Issue 28 Pages (down) 15798-15804  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract Using the simplified linear combination of atomic orbitals (LCAO) method in combination with ab initio calculations, we construct a tight-binding (TB) model for two different crystal structures of monolayer gallium: a(100)- and b(010)-Gallenene. The analytical expression for the Hamiltonian and numerical results for the overlap matrix elements between different orbitals of the Ga atoms and for the Slater and Koster (SK) integrals are obtained. We find that the compaction of different structures affects significantly the formation of the orbitals. The results for a(100)-Gallenene can be very well explained with an orthogonal basis set, while for b(010)-Gallenene we have to assume a non-orthogonal basis set in order to construct the TB model. Moreover, the transmission properties of nanoribbons of both monolayers oriented along the AC and ZZ directions are also investigated and it is shown that both AC- and ZZ-b(010)-Gallenene nanoribbons exhibit semiconducting behavior with zero transmission while those of a(100)-Gallenene nanoribbons are metallic.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000476603700057 Publication Date 2019-06-27  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1463-9076; 1463-9084 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 4.123 Times cited 7 Open Access  
  Notes ; This work is supported by the Methusalem program of the Flemish government and the FLAG-ERA project TRANS-2D-TMD. This work is supported by the Flemish Science Foundation (FWO-Vl) by a post-doctoral fellowship (M. Y.). M. N. is partially supported by BFO (Uantwerpen). ; Approved Most recent IF: 4.123  
  Call Number UA @ admin @ c:irua:161881 Serial 5427  
Permanent link to this record
 
 
Author Bafekry, A.; Nguyen, C.; Obeid, M.M.; Ghergherehchi, M. url  doi
openurl 
  Title Modulating the electro-optical properties of doped C₃N monolayers and graphene bilayersviamechanical strain and pressure Type A1 Journal article
  Year 2020 Publication New Journal Of Chemistry Abbreviated Journal New J Chem  
  Volume 44 Issue 36 Pages (down) 15785-15792  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract In this work, we investigated systematically the electronic and optical properties of B doped C3N monolayers as well as B and N doped graphene bilayers (BN-Gr@2L). We found that the doping of B atoms leads to an enlarged band gap of the C3N monolayer and when the dopant concentration reaches 12.5%, an indirect-to-direct band gap switching occurs. In addition, with co-doping of B and N atoms on the graphene monolayer in the hexagonal configuration, an electronic transition from semi-metal to semiconductor occurs. Our optical results for B-C3N show a broad absorption spectrum in a wide visible range starting from 400 nm to 1000 nm with strong absorption intensity, making it a suitable candidate for nanoelectronic and optoelectronic applications. Interestingly, a transition from semi-metal to semiconductor emerges in the graphene monolayer with doping of B and N atoms. Furthermore, our results demonstrate that the in-plane strain and out-of-plane strain (pressure) can modulate the band gap of the BN-Gr@2L. The controllable electronic properties and optical features of the doped graphene bilayer by strain engineering may facilitate their practical performance for various applications in future.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000571972400054 Publication Date 2020-08-18  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1144-0546 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.3 Times cited 7 Open Access  
  Notes ; This work was supported by the National Research Foundation of Korea (NRF) grant funded by the Korean government (MSIT) (NRF-2017R1A2B2011989). ; Approved Most recent IF: 3.3; 2020 IF: 3.269  
  Call Number UA @ admin @ c:irua:171936 Serial 6561  
Permanent link to this record
 
 
Author Hasanli, N.; Gauquelin, N.; Verbeeck, J.; Hadermann, J.; Hayward, M.A. url  doi
openurl 
  Title Small-moment paramagnetism and extensive twinning in the topochemically reduced phase Sr2ReLiO5.5 Type A1 Journal article
  Year 2018 Publication Journal of the Chemical Society : Dalton transactions Abbreviated Journal Dalton T  
  Volume 47 Issue 44 Pages (down) 15783-15790  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)  
  Abstract Reaction of the cation-ordered double perovskite Sr2ReLiO6 with dilute hydrogen at 475 degrees C leads to the topochemical deintercalation of oxide ions from the host lattice and the formation of a phase of composition Sr2ReLiO5.5, as confirmed by thermogravimetric and EELS data. A combination of neutron and electron diffraction data reveals the reduction process converts the -Sr2O2-ReLiO4-Sr2O2-ReLiO4- stacking sequence of the parent phase into a -Sr2O2-ReLiO3-Sr2O2-ReLiO4-, partially anion-vacant ordered sequence. Furthermore a combination of electron diffraction and imaging reveals Sr2ReLiO5.5 exhibits extensive twinning – a feature which can be attributed to the large, anisotropic volume expansion of the material on reduction. Magnetisation data reveal a strongly reduced moment of (eff) = 0.505(B) for the d(1) Re6+ centres in the phase, suggesting there remains a large orbital component to the magnetism of the rhenium centres, despite their location in low symmetry coordination environments.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000450208000019 Publication Date 2018-10-18  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1477-9226 ISBN Additional Links UA library record; WoS full record  
  Impact Factor 4.029 Times cited Open Access Not_Open_Access  
  Notes Experiments at the Diamond Light Source were performed as part of the Block Allocation Group award “Oxford Solid State Chemistry BAG to probe composition-structure-property relationships in solids” (EE13284). Experiments at the ISIS pulsed neutron facility were supported by a beam time allocation from the STFC. NH acknowledges funding from the “State Programme on Education of Azerbaijani Youth Abroad in 2007-2015” by the Ministry of Education of Azerbaijan. J. V. and N. G. acknowledge funding through the GOA project “Solarpaint” of the University of Antwerp. The microscope used in this work was partly funded by the Hercules Fund from the Flemish Government. Approved Most recent IF: 4.029  
  Call Number EMAT @ emat @c:irua:155771 Serial 5137  
Permanent link to this record
 
 
Author Gonzalez, A.; Partoens, B.; Peeters, F.M. doi  openurl
  Title Padé approximants for the groundstate energy of closed-shell quantum dots Type A1 Journal article
  Year 1997 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B  
  Volume 56 Issue Pages (down) 15740-15743  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Lancaster, Pa Editor  
  Language Wos 000071251000036 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 18 Open Access  
  Notes Approved Most recent IF: 3.836; 1997 IF: NA  
  Call Number UA @ lucian @ c:irua:19270 Serial 2550  
Permanent link to this record
 
 
Author Borah, R.; Ninakanti, R.; Bals, S.; Verbruggen, S.W. url  doi
openurl 
  Title Plasmon resonance of gold and silver nanoparticle arrays in the Kretschmann (attenuated total reflectance) vs. direct incidence configuration Type A1 Journal article
  Year 2022 Publication Scientific reports Abbreviated Journal Sci Rep-Uk  
  Volume 12 Issue 1 Pages (down) 15738-19  
  Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Sustainable Energy, Air and Water Technology (DuEL)  
  Abstract While the behaviour of plasmonic solid thin films in the Kretschmann (also known as Attenuated Total Reflection, ATR) configuration is well-understood, the use of discrete nanoparticle arrays in this optical configuration is not thoroughly explored. It is important to do so, since close packed plasmonic nanoparticle arrays exhibit exceptionally strong light-matter interactions by plasmonic coupling. The present work elucidates the optical properties of plasmonic Au and Ag nanoparticle arrays in both the direct normal incidence and Kretschmann configuration by numerical models, that are validated experimentally. First, hexagonal close packed Au and Ag nanoparticle films/arrays are obtained by air–liquid interfacial assembly. The numerical models for the rigorous solution of the Maxwell’s equations are validated using experimental optical spectra of these films before systematically investigating various parameters. The individual far-field/near-field optical properties, as well as the plasmon relaxation mechanism of the nanoparticles, vary strongly as the packing density of the array increases. In the Kretschmann configuration, the evanescent fields arising from p – and s -polarized (or TM and TE polarized) incidence have different directional components. The local evanescent field intensity and direction depends on the polarization, angle of incidence and the wavelength of incidence. These factors in the Kretschmann configuration give rise to interesting far-field as well as near-field optical properties. Overall, it is shown that plasmonic nanoparticle arrays in the Kretschmann configuration facilitate strong broadband absorptance without transmission losses, and strong near-field enhancement. The results reported herein elucidate the optical properties of self-assembled nanoparticle films, pinpointing the ideal conditions under which the normal and the Kretschmann configuration can be exploited in multiple light-driven applications.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000858344700048 Publication Date 2022-09-21  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2045-2322 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 4.6 Times cited 11 Open Access OpenAccess  
  Notes R.B. acknowledges financial support from the University of Antwerp Special Research Fund (BOF) for a DOCPRO4 doctoral scholarship (Grant FN541100001). Approved Most recent IF: 4.6  
  Call Number UA @ admin @ c:irua:190864 Serial 7194  
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Author van der Burgt, J.S.; Geuchies, J.J.; van der Meer, B.; Vanrompay, H.; Zanaga, D.; Zhang, Y.; Albrecht, W.; Petukhov, A.V.; Filion, L.; Bals, S.; Swart, I.; Vanmaekelbergh, D. url  doi
openurl 
  Title Cuboidal supraparticles self-assembled from cubic CsPbBr3 perovskite nanocrystals Type A1 Journal article
  Year 2018 Publication The journal of physical chemistry: C : nanomaterials and interfaces Abbreviated Journal J Phys Chem C  
  Volume 122 Issue 122 Pages (down) 15706-15712  
  Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)  
  Abstract Colloidal CsPbBr3 nanocrystals (NCs) have emerged as promising candidates for various opto-electronic applications, such as light-emitting diodes, photodetectors, and solar cells. Here, we report on the self-assembly of cubic NCs from an organic suspension into ordered cuboidal supraparticles (SPs) and their structural and optical properties. Upon increasing the NC concentration or by addition of a nonsolvent, the formation of the SPs occurs homogeneously in the suspension, as monitored by in situ X-ray scattering measurements. The three-dimensional structure of the SPs was resolved through high-angle annular dark-field scanning transmission electron microscopy and electron tomography. The NCs are atomically aligned but not connected. We characterize NC vacancies on superlattice positions both in the bulk and on the surface of the SPs. The occurrence of localized atomic-type NC vacancies-instead of delocalized ones-indicates that NC-NC attractions are important in the assembly, as we verify with Monte Carlo simulations. Even when assembled in SPs, the NCs show bright emission, with a red shift of about 30 meV compared to NCs in suspension.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Washington, D.C. Editor  
  Language Wos 000439003600071 Publication Date 2018-06-14  
  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 60 Open Access OpenAccess  
  Notes ; The authors thank Dr. Rajeev Dattani and Jacques Gorini from the ID02 beamline of the ESRF for their excellent assistance during the X-ray scattering experiments. We also thank Carlo van Overbeek, P. Tim Prins, and Federico Montanarella for their support during the synchrotron experiments. The authors gratefully acknowledge Prof. Dr. Alfons van Blaaderen for fruitful discussions. D.V. acknowledges funding from NWO-CW TOPPUNT “Superficial superstructures.” J.J.G. acknowledges the joint Debye and ESRF graduate programs for the financial support. H.V. gratefully acknowledges the financial support by the Flemish Fund for Scientific Research (FWO grant 1S32617NN). S.B. acknowledges the financial support from the European Research Council (ERC Starting grant # 335078-COLOURATOMS). Y.Z. acknowledges the financial support from the European Union's Horizon 2020 research and innovation program, under the Marie Sklodowska-Curie grant agreement #665501 through a FWO [PEGASUS]2 Marie Sklodowska-Curie fellowship (12U4917N). W.A. acknowledges the financial support from the European Research Council under the European Unions Seventh Framework Program (FP-2007-2013)/ERC Advanced grant agreement 291667 HierarSACol. ; ecas_Sara Approved Most recent IF: 4.536  
  Call Number UA @ lucian @ c:irua:153161UA @ admin @ c:irua:153161 Serial 5087  
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Author Arenas-Vivo, A.; Rojas, S.; Ocaña, I.; Torres, A.; Liras, M.; Salles, F.; Arenas-Esteban, D.; Bals, S.; Ávila, D.; Horcajada, P. url  doi
openurl 
  Title Ultrafast reproducible synthesis of a Ag-nanocluster@MOF composite and its superior visible-photocatalytic activity in batch and in continuous flow Type A1 Journal article
  Year 2021 Publication Journal Of Materials Chemistry A Abbreviated Journal J Mater Chem A  
  Volume 9 Issue 28 Pages (down) 15704-15713  
  Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)  
  Abstract The (photo)catalytic properties of metal–organic frameworks (MOFs) can be enhanced by post-synthetic inclusion of metallic species in their porosity. Due to their extraordinarily high surface area and well defined porous structure, MOFs can be used for the stabilization of metal nanoparticles with adjustable size within their porosity. Originally, we present here an optimized ultrafast photoreduction protocol for the<italic>in situ</italic>synthesis of tiny and monodisperse silver nanoclusters (AgNCs) homogeneously supported on a photoactive porous titanium carboxylate MIL-125-NH<sub>2</sub>MOF. The strong metal–framework interaction between –NH<sub>2</sub>and Ag atoms influences the AgNC growth, leading to the surfactant-free efficient catalyst AgNC@MIL-125-NH<sub>2</sub>with improved visible light absorption. The potential use of AgNC@MIL-125-NH<sub>2</sub>was further tested in challenging applications: (i) the photodegradation of the emerging organic contaminants (EOCs) methylene blue (MB-dye) and sulfamethazine (SMT-antibiotic) in water treatment, and (ii) the catalytic hydrogenation of<italic>p</italic>-nitroaniline (4-NA) to<italic>p</italic>-phenylenediamine (PPD) with industrial interest. It is noteworthy that compared with the pristine MIL-125-NH<sub>2</sub>, the composite presents an improved catalytic activity and stability, being able to photodegrade 92% of MB in 60 min and 96% of SMT in 30 min, and transform 100% of 4-NA to PPD in 30 min. Aside from these very good results, this study describes for the first time the use of a MOF in a visible light continuous flow reactor for wastewater treatment. With only 10 mg of AgNC@MIL-125-NH<sub>2</sub>, high SMT removal efficiency over 70% is maintained after >2 h under water flow conditions found in real wastewater treatment plants, signaling a future real application of MOFs in water remediation.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000671839200001 Publication Date 2021-06-21  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2050-7488 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 8.867 Times cited 18 Open Access OpenAccess  
  Notes Comunidad de Madrid, CAM PEJD-2016/IND-2828 Talento Modality 2, 2017-T2/IND-5149 ; Secretaría de Estado de Investigación, Desarrollo e Innovación, Raphuel project (ENE2016-79608-C2-1-R) Retos Project MAT2017-84385-R ; Ministerio de Ciencia e Innovación, Juan de la Cierva Incorporación Fellowship (grant agreement no. IJC2019-038894-I) MOFSEIDON project (PID2019-104228RB-I00) Ramón y Cajal, Grant Agreements 2014-15039 and 2015-18677 ; Fundación BBVA, IN[17]CBBQUI_0197 ; H2020 European Research Council, ERC Consolidator Grant REALNANO 815128 Grant Agreement no. 731019 (EUSMI) ; sygmaSB; Approved Most recent IF: 8.867  
  Call Number EMAT @ emat @c:irua:179791 Serial 6802  
Permanent link to this record
 
 
Author Sarmadian, N.; Saniz, R.; Partoens, B.; Lamoen, D. url  doi
openurl 
  Title Ab initio study of shallow acceptors in bixbyite V2O3 Type A1 Journal article
  Year 2015 Publication Journal of applied physics Abbreviated Journal J Appl Phys  
  Volume 117 Issue 117 Pages (down) 015703  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)  
  Abstract We present the results of our study on p-type dopability of bixbyite V2O3 using the Heyd, Scuseria, and Ernzerhof hybrid functional (HSE06) within the density functional theory (DFT) formalism. We study vanadium and oxygen vacancies as intrinsic defects and substitutional Mg, Sc, and Y as extrinsic defects. We find that Mg substituting V acts as a shallow acceptor, and that oxygen vacancies are electrically neutral. Hence, we predict Mg-doped V2O3 to be a p-type conductor. Our results also show that vanadium vacancies are relatively shallow, with a binding energy of 0.14 eV, so that they might also lead to p-type conductivity.  
  Address  
  Corporate Author Thesis  
  Publisher American Institute of Physics Place of Publication New York, N.Y. Editor  
  Language Wos 000347958600067 Publication Date 2015-01-05  
  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 3 Open Access  
  Notes FWO G015013; Hercules Approved Most recent IF: 2.068; 2015 IF: 2.183  
  Call Number c:irua:122728 Serial 35  
Permanent link to this record
 
 
Author Mohammed, M.; Verhulst, A.S.; Verreck, D.; Van de Put, M.L.; Magnus, W.; Sorée, B.; Groeseneken, G. pdf  doi
openurl 
  Title Phonon-assisted tunneling in direct-bandgap semiconductors Type A1 Journal article
  Year 2019 Publication Journal of applied physics Abbreviated Journal J Appl Phys  
  Volume 125 Issue 1 Pages (down) 015701  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract In tunnel field-effect transistors, trap-assisted tunneling (TAT) is one of the probable causes for degraded subthreshold swing. The accurate quantum-mechanical (QM) assessment of TAT currents also requires a QM treatment of phonon-assisted tunneling (PAT) currents. Therefore, we present a multi-band PAT current formalism within the framework of the quantum transmitting boundary method. An envelope function approximation is used to construct the electron-phonon coupling terms corresponding to local Frohlich-based phonon-assisted inter-band tunneling in direct-bandgap III-V semiconductors. The PAT current density is studied in up to 100 nm long and 20 nm wide p-n diodes with the 2- and 15-band material description of our formalism. We observe an inefficient electron-phonon coupling across the tunneling junction. We further demonstrate the dependence of PAT currents on the device length, for our non-self-consistent formalism which neglects changes in the electron distribution function caused by the electron-phonon coupling. Finally, we discuss the differences in doping dependence between direct band-to-band tunneling and PAT current. Published under license by AIP Publishing.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000455350200021 Publication Date 2019-01-02  
  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 ; This work was supported by Imec's Industrial Affiliation Program. ; Approved Most recent IF: 2.068  
  Call Number UA @ admin @ c:irua:156735 Serial 5224  
Permanent link to this record
 
 
Author Grubova, I.Y.; Surmeneva, M.A.; Huygh, S.; Surmenev, R.A.; Neyts, E.C. doi  openurl
  Title Density functional theory study of interface interactions in hydroxyapatite/rutile composites for biomedical applications Type A1 Journal article
  Year 2017 Publication The journal of physical chemistry: C : nanomaterials and interfaces Abbreviated Journal J Phys Chem C  
  Volume 121 Issue 29 Pages (down) 15687-15695  
  Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract To gain insight into the nature of the adhesion mechanism between hydroxyapatite (HA) and rutile (rTiO(2)), the mutual affinity between their surfaces was systematically studied using density functional theory (DFT). We calculated both bulk and surface properties of HA and rTiO(2), and explored the interfacial bonding mechanism of amorphous HA (aHA) surface onto amorphous as well as stoichiometric and nonstoichiometric crystalline rTiO(2). Formation energies of bridging and subbridging oxygen vacancies considered in the rTiO(2)(110) surface were evaluated and compared with other theoretical and experimental results. The interfacial interaction was evaluated through the work of adhesion. For the aHA/rTiO(2)(110) interfaces, the work of adhesion is found to depend strongly on the chemical environment of the rTiO(2)(110) surface. Electronic analysis indicates that the charge transfer is very small in the case of interface formation between aHA and crystalline rTiO(2)(110). In contrast, significant charge transfer occurs between aHA and amorphous rTiO(2) (aTiO(2)) slabs during the formation of the interface. Charge density difference (CDD) analysis indicates that the dominant interactions in the interface have significant covalent character, and in particular the Ti-O and Ca-O bonds. Thus, the obtained results reveal that the aHA/aTiO(2) interface shows a more preferable interaction and is thermodynamically more stable than other interfaces. These results are particularly important for improving the long-term stability of HA-based implants.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Washington, D.C. Editor  
  Language Wos 000406726200022 Publication Date 2017-06-27  
  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 5 Open Access Not_Open_Access  
  Notes Approved Most recent IF: 4.536  
  Call Number UA @ lucian @ c:irua:145195 Serial 4715  
Permanent link to this record
 
 
Author Curran, P.J.; Desoky, W.M.; Milošević, M.V.; Chaves, A.; Laloe, J.-B.; Moodera, J.S.; Bending, S.J. url  doi
openurl 
  Title Spontaneous symmetry breaking in vortex systems with two repulsive lengthscales Type A1 Journal article
  Year 2015 Publication Scientific reports Abbreviated Journal Sci Rep-Uk  
  Volume 5 Issue 5 Pages (down) 15569  
  Keywords A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)  
  Abstract Scanning Hall probe microscopy (SHPM) has been used to study vortex structures in thin epitaxial films of the superconductor MgB2. Unusual vortex patterns observed in MgB2 single crystals have previously been attributed to a competition between short-range repulsive and long-range attractive vortex-vortex interactions in this two band superconductor; the type 1.5 superconductivity scenario. Our films have much higher levels of disorder than bulk single crystals and therefore both superconducting condensates are expected to be pushed deep into the type 2 regime with purely repulsive vortex interactions. We observe broken symmetry vortex patterns at low fields in all samples after field-cooling from above T-c. These are consistent with those seen in systems with competing repulsions on disparate length scales, and remarkably similar structures are reproduced in dirty two band Ginzburg-Landau calculations, where the simulation parameters have been defined by experimental observations. This suggests that in our dirty MgB2 films, the symmetry of the vortex structures is broken by the presence of vortex repulsions with two different lengthscales, originating from the two distinct superconducting condensates. This represents an entirely new mechanism for spontaneous symmetry breaking in systems of superconducting vortices, with important implications for pinning phenomena and high current density applications.  
  Address  
  Corporate Author Thesis  
  Publisher Nature Publishing Group Place of Publication London Editor  
  Language Wos 000363306000002 Publication Date 2015-10-23  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2045-2322 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 4.259 Times cited 12 Open Access  
  Notes ; P.J.C. and S.J.B. acknowledge support from EPSRC in the UK under grant number EP/J010626/1 and the NanoSC COST Action MP-1201. M.V.M. thanks the Research Foundation-Flanders (FWO) and CAPES Brazil. A.C. acknowledges the financial support of CNPq, under the PRONEX/FUNCAP and PQ programs. J.-B.L. and J.S.M. acknowledge ONR Grant N00014-06-01-0235. ; Approved Most recent IF: 4.259; 2015 IF: 5.578  
  Call Number UA @ lucian @ c:irua:129450 Serial 4248  
Permanent link to this record
 
 
Author Simon, Q.; Barreca, D.; Bekermann, D.; Gasparotto, A.; Maccato, C.; Comini, E.; Gombac, V.; Fornasiero, P.; Lebedev, O.I.; Turner, S.; Devi, A.; Fischer, R.A.; Van Tendeloo, G. pdf  doi
openurl 
  Title Plasma-assisted synthesis of Ag/ZnO nanocomposites : first example of photo-induced H2 production and sensing Type A1 Journal article
  Year 2011 Publication International journal of hydrogen energy Abbreviated Journal Int J Hydrogen Energ  
  Volume 36 Issue 24 Pages (down) 15527-15537  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)  
  Abstract Ag/ZnO nanocomposites were developed by a plasma-assisted approach. The adopted strategy exploits the advantages of Plasma Enhanced-Chemical Vapor Deposition (PE-CVD) for the growth of columnar ZnO arrays on Si(100) and Al2O3 substrates, in synergy with the infiltration power of the Radio Frequency (RF)-sputtering technique for the subsequent dispersion of different amounts of Ag nanoparticles (NPs). The resulting composites, both as-prepared and after annealing in air, were thoroughly characterized with particular attention on their morphological organization, structure and composition. For the first time, the above systems have been used as catalysts in the production of hydrogen by photo-reforming of alcoholic solutions, yielding a stable H2 evolution even by the sole use of simulated solar radiation. In addition, Ag/ZnO nanocomposites presented an excellent response in the gas-phase detection of H2, opening attractive perspectives for advanced technological applications.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Oxford Editor  
  Language Wos 000297089700006 Publication Date 2011-10-14  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0360-3199; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.582 Times cited 62 Open Access  
  Notes Esteem 026019; Fwo Approved Most recent IF: 3.582; 2011 IF: 4.054  
  Call Number UA @ lucian @ c:irua:91901 Serial 2627  
Permanent link to this record
 
 
Author Bulut, P.; Beceren, B.; Yildirim, S.; Sevik, C.; Gurel, T. doi  openurl
  Title Promising room temperature thermoelectric conversion efficiency of zinc-blende AgI from first principles Type A1 Journal article
  Year 2021 Publication Journal Of Physics-Condensed Matter Abbreviated Journal J Phys-Condens Mat  
  Volume 33 Issue 1 Pages (down) 015501  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract The theoretical investigation on structural, vibrational, and electronic properties of zinc-blende (ZB) AgI were carried out employing first principles density functional theory calculations. Thermoelectric properties then were predicted through semi-classical Boltzmann transport equations within the constant relaxation time approximation. Equilibrium lattice parameter, bulk modulus, elastic constants, and vibrational properties were calculated by using generalized gradient approximation. Calculated properties are in good agreement with available experimental values. Electronic and thermoelectric properties were investigated both with and without considering spin-orbit coupling (SOC) effect which is found to have a strong influence on p-type Seebeck coefficient as well as the power factor of the ZB-AgI. By inclusion of SOC, a reduction of the band-gap and p-type Seebeck coefficients as well as the power factor was found which is the indication of that spin-orbit interaction cannot be ignored for p-type thermoelectric properties of the ZB-AgI. By using deformation potential theory for electronic relaxation time and experimentally predicted lattice thermal conductivity, we obtained aZTvalue 1.69 (0.89) at 400 K for n-type (p-type) carrier concentration of 1.5 x 10(18)(4.6 x10(19)) cm(-3)that makes ZB-AgI as a promising room temperature thermoelectric material.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000577217600001 Publication Date 2020-09-14  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0953-8984 ISBN Additional Links UA library record; WoS full record  
  Impact Factor 2.649 Times cited Open Access Not_Open_Access  
  Notes Approved Most recent IF: 2.649  
  Call Number UA @ admin @ c:irua:193762 Serial 8425  
Permanent link to this record
 
 
Author De Jong, M.; Sleegers, N.; Florea, A.; Van Loon, J.; van Nuijs, A.L.N.; Samyn, N.; De Wael, K. url  doi
openurl 
  Title Unraveling the mechanisms behind the complete suppression of cocaine electrochemical signals by chlorpromazine, promethazine, procaine, and dextromethorphan Type A1 Journal article
  Year 2019 Publication Analytical chemistry Abbreviated Journal Anal Chem  
  Volume 91 Issue 24 Pages (down) 15453-15460  
  Keywords A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Toxicological Centre; Product development  
  Abstract The present work investigates the challenges accompanied by the electrochemical cocaine detection in physiological conditions (pH 7) in the presence of chlorpromazine, promethazine, procaine, and dextromethorphan, frequently used cutting agents in cocaine street samples. The problem translates into the absence of the cocaine oxidation signal (signal suppression) when in a mixture with one of these compounds, leading to false negative results. Although a solution to this problem was provided through earlier experiments of our group, the mechanisms behind the suppression are now fundamentally investigated via electrochemical and liquid chromatography quadrupole-time-of-flight mass spectrometry (LC-QTOF-MS) strategies. The latter was used to confirm the passivation of the electrodes due to their interaction with promethazine and chlorpromazine. Electron transfer mechanisms were further identified via linear sweep voltammetry. Next, adsorption experiments were performed on the graphite screen printed electrodes both with and without potential assistance in order to confirm if the suppression of the cocaine signals is due to passivation induced by the cutting agents or their oxidized products. The proposed strategies allowed us to identify the mechanisms of cocaine suppression for each cutting agent mentioned. Suppression due to procaine and dextromethorphan is caused by fouling of the electrode surface by their oxidized forms, while for chlorpromazine and promethazine the suppression of the cocaine signal is related to the strong adsorption of these (nonoxidized) cutting agents onto the graphite electrode surface. These findings provide fundamental insights in possible suppression and other interfering mechanisms using electrochemistry in general not only in the drug detection sector.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000503910600018 Publication Date 2019-11-14  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0003-2700; 5206-882x ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 6.32 Times cited Open Access  
  Notes ; The authors acknowledge financial support from IOF-SBO/POC (UAntwerp) and the Fund for Scientific Research (FWO) Flanders, Grant 1S 37658 17N. ; Approved Most recent IF: 6.32  
  Call Number UA @ admin @ c:irua:165727 Serial 5887  
Permanent link to this record
 
 
Author Chen, H.; Xu, J.; Wang, Y.; Wang, D.; Ferrer-Espada, R.; Wang, Y.; Zhou, J.; Pedrazo-Tardajos, A.; Yang, M.; Tan, J.-H.; Yang, X.; Zhang, L.; Sychugov, I.; Chen, S.; Bals, S.; Paulsson, J.; Yang, Z. pdf  doi
openurl 
  Title Color-switchable nanosilicon fluorescent probes Type A1 Journal article
  Year 2022 Publication ACS nano Abbreviated Journal Acs Nano  
  Volume 16 Issue 9 Pages (down) 15450-15459  
  Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)  
  Abstract Fluorescent probes are vital to cell imaging by allowing specific parts of cells to be visualized and quantified. Color-switchable probes (CSPs), with tunable emission wavelength upon contact with specific targets, are particularly powerful because they not only eliminate the need to wash away all unbound probe but also allow for internal controls of probe concentrations, thereby facilitating quantification. Several such CSPs exist and have proven very useful, but not for all key cellular targets. Here we report a pioneering CSP for in situ cell imaging using aldehydefunctionalized silicon nanocrystals (SiNCs) that switch their intrinsic photoluminescence from red to blue quickly when interacting with amino acids in live cells. Though conventional probes often work better in cell-free extracts than in live cells, the SiNCs display the opposite behavior and function well and fast in universal cell lines at 37 ? while requiring much higher temperature in extracts. Furthermore, the SiNCs only disperse in cytoplasm not nucleus, and their fluorescence intensity correlated linearly with the concentration of fed amino acids. We believe these nanosilicon probes will be promising tools to visualize distribution of amino acids and potentially quantify amino acid related processes in live cells.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000861080700001 Publication Date 2022-09-15  
  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 17.1 Times cited 1 Open Access Not_Open_Access  
  Notes Z.Y. and H.C. acknowledge the funding support from the National Natural Science Foundation of China (21905316, 22175201) , the Science and Technology Planning Project of Guangdong Province (2019A050510018) , the Pearl River Recruitment Program of Talent (2019QN01C108) , the EU Infrastructure Project EUSMI (Grant No. E190700310) , and Sun Yat-sen University. S.C. acknowledge the funding support from the National Natural Science Foundation of China (32171192) . D.W. acknowledges an Individual Fellowship funded by the Marie Sklodowska-Curie Actions (MSCA) in Horizon 2020 program (Grant No. 894254 SuprAtom) . S.B. and A.P.-T. acknowledge financial support from the European Commission under the Horizon 2020 Programme by means of the grant agreement No. 731019 (EUSMI) and the ERC Consolidator Grant No. 815128 (REALNANO) . J.Z. acknowledged the funding support from the China Scholarship Council (CSC) . L.Z and J.X. thank Huzhou Li-in Biotechnology Co., Ltd. for the instrumentational and financial support. J.X. and R.F.-E. appreciate fruitful discussion with Dr. Emanuele Leoncini and Dr. Noah Olsman. J.X. and R.F.-E. also thank Mr. Daniel Eaton and Mr. Carlos Sanchez for their help with microscope setups. Approved Most recent IF: 17.1  
  Call Number UA @ admin @ c:irua:191574 Serial 7288  
Permanent link to this record
 
 
Author Wu, X.G.; Peeters, F.M. openurl 
  Title Cyclotron resonance mass of two-dimensional electrons in GaN/AlGaN heterostructures Type A1 Journal article
  Year 1997 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B  
  Volume 55 Issue Pages (down) 15438-15440  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Lancaster, Pa Editor  
  Language Wos A1997XH33500026 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 3.836 Times cited 28 Open Access  
  Notes Approved Most recent IF: 3.836; 1997 IF: NA  
  Call Number UA @ lucian @ c:irua:19287 Serial 599  
Permanent link to this record
 
 
Author Vets, C.; Neyts, E.C. doi  openurl
  Title Stabilities of bimetallic nanoparticles for chirality-selective carbon nanotube growth and the effect of carbon interstitials Type A1 Journal article
  Year 2017 Publication The journal of physical chemistry: C : nanomaterials and interfaces Abbreviated Journal J Phys Chem C  
  Volume 121 Issue 28 Pages (down) 15430-15436  
  Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract Bimetallic nanoparticles play a crucial role in various applications. A better understanding of their properties would facilitate these applications and possibly even enable chirality-specific growth of carbon nanotubes (CNTs). We here examine the stabilities of NiFe, NiGa, and FeGa nanoparticles and the effect of carbon dissolved in NiFe nanoparticles through density functional theory (DFT) calculations and Born Oppenheimer molecular dynamics (BOMD) simulations. We establish that nanoparticles with more Fe in the core and more Ga on the surface are more stable and compare these results with well-known properties such as surface energy and atom size. Furthermore, we find that the nanoparticles become more stable with increasing carbon content, both at 0 K and at 700 K. These results provide a basis for further research into the chirality-specific growth of CNT's.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Washington, D.C. Editor  
  Language Wos 000406355700050 Publication Date 2017-06-23  
  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 @ lucian @ c:irua:145206 Serial 4725  
Permanent link to this record
 
 
Author Ibrahim, I.S.; Schweigert, V.A.; Peeters, F.M. doi  openurl
  Title 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 (down) 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  
Permanent link to this record
 
 
Author Riva, C.; Schweigert, V.A.; Peeters, F.M. doi  openurl
  Title Off-center D- centers in a quantum well in the presence of a perpendicular magnetic field: angular momentum transition and magnetic evaporation Type A1 Journal article
  Year 1998 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B  
  Volume 57 Issue Pages (down) 15392-15399  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Lancaster, Pa Editor  
  Language Wos 000074643000054 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 64 Open Access  
  Notes Approved Most recent IF: 3.836; 1998 IF: NA  
  Call Number UA @ lucian @ c:irua:24164 Serial 2429  
Permanent link to this record
 
 
Author Li, S.; Sun, J.; Gorbanev, Y.; van’t Veer, K.; Loenders, B.; Yi, Y.; Kenis, T.; Chen, Q.; Bogaerts, A. pdf  url
doi  openurl
  Title Plasma-Assisted Dry Reforming of CH4: How Small Amounts of O2Addition Can Drastically Enhance the Oxygenate Production─Experiments and Insights from Plasma Chemical Kinetics Modeling Type A1 Journal Article
  Year 2023 Publication ACS Sustainable Chemistry & Engineering Abbreviated Journal ACS Sustainable Chem. Eng.  
  Volume 11 Issue 42 Pages (down) 15373-15384  
  Keywords A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ;  
  Abstract Plasma-based dry reforming of methane (DRM) into

high-value-added oxygenates is an appealing approach to enable

otherwise thermodynamically unfavorable chemical reactions at

ambient pressure and near room temperature. However, it suffers

from coke deposition due to the deep decomposition of CH4. In this

work, we assess the DRM performance upon O2 addition, as well as

varying temperature, CO2/CH4 ratio, discharge power, and gas

residence time, for optimizing oxygenate production. By adding O2,

the main products can be shifted from syngas (CO + H2) toward

oxygenates. Chemical kinetics modeling shows that the improved

oxygenate production is due to the increased concentration of

oxygen-containing radicals, e.g., O, OH, and HO2, formed by electron

impact dissociation [e + O2 → e + O + O/O(1D)] and subsequent

reactions with H atoms. Our study reveals the crucial role of oxygen-coupling in DRM aimed at oxygenates, providing practical

solutions to suppress carbon deposition and at the same time enhance the oxygenates production in plasma-assisted DRM.		  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 001082603900001 Publication Date 2023-10-23  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2168-0485 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 8.4 Times cited Open Access Not_Open_Access  
  Notes Fonds Wetenschappelijk Onderzoek, S001619N ; China Scholarship Council, 202006060029 ; National Natural Science Foundation of China, 21975018 ; H2020 European Research Council, 810182 ; Approved Most recent IF: 8.4; 2023 IF: 5.951  
  Call Number PLASMANT @ plasmant @c:irua:201013 Serial 8966  
Permanent link to this record
 
 
Author Scolfaro, D.; Finamor, M.; Trinchao, L.O.; Rosa, B.L.T.; Chaves, A.; Santos, P., V.; Iikawa, F.; Couto, O.D.D., Jr. url  doi
openurl 
  Title Acoustically driven stark effect in transition metal dichalcogenide monolayers Type A1 Journal article
  Year 2021 Publication Acs Nano Abbreviated Journal Acs Nano  
  Volume 15 Issue 9 Pages (down) 15371-15380  
  Keywords A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)  
  Abstract The Stark effect is one of the most efficient mechanisms to manipulate many-body states in nanostructured systems. In mono- and few-layer transition metal dichalcogenides, it has been successfully induced by optical and electric field means. Here, we tune the optical emission energies and dissociate excitonic states in MoSe2 monolayers employing the 220 MHz in-plane piezoelectric field carried by surface acoustic waves. We transfer the monolayers to high dielectric constant piezoelectric substrates, where the neutral exciton binding energy is reduced, allowing us to efficiently quench (above 90%) and red-shift the excitonic optical emissions. A model for the acoustically induced Stark effect yields neutral exciton and trion in-plane polarizabilities of 530 and 630 x 10(-5) meV/(kV/cm)(2), respectively, which are considerably larger than those reported for monolayers encapsulated in hexagonal boron nitride. Large in-plane polarizabilities are an attractive ingredient to manipulate and modulate multiexciton interactions in two-dimensional semiconductor nanostructures for optoelectronic applications.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000703553600129 Publication Date 2021-08-27  
  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 Open Access OpenAccess  
  Notes Approved Most recent IF: 13.942  
  Call Number UA @ admin @ c:irua:182545 Serial 7415  
Permanent link to this record
 
 
Author Mallick, S.; Khalsa, G.; Kaaret, J.Z.; Zhang, W.; Batuk, M.; Gibbs, A.S.; Hadermann, J.; Halasyamani, P.S.; Benedek, N.A.; Hayward, M.A. url  doi
openurl 
  Title The influence of the 6s² configuration of Bi³+ on the structures of A ' BiNb₂O₇ (A ' = Rb, Na, Li) layered perovskite oxides Type A1 Journal article
  Year 2021 Publication Journal of the Chemical Society : Dalton transactions Abbreviated Journal  
  Volume 50 Issue 42 Pages (down) 15359-15369  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)  
  Abstract Solid state compounds which exhibit non-centrosymmetric crystal structures are of great interest due to the physical properties they can exhibit. The 'hybrid improper' mechanism – in which two non-polar distortion modes couple to, and stabilize, a further polar distortion mode, yielding an acentric crystal structure – offers opportunities to prepare a range of novel non-centrosymmetric solids, but examples of compounds exhibiting acentric crystal structures stabilized by this mechanism are still relatively rare. Here we describe a series of bismuth-containing layered perovskite oxide phases, RbBiNb2O7, LiBiNb2O7 and NaBiNb2O7, which have structural frameworks compatible with hybrid-improper ferroelectricity, but also contain Bi3+ cations which are often observed to stabilize acentric crystal structures due to their 6s(2) electronic configurations. Neutron powder diffraction analysis reveals that RbBiNb2O7 and LiBiNb2O7 adopt polar crystal structures (space groups I2cm and B2cm respectively), compatible with stabilization by a trilinear coupling of non-polar and polar modes. The Bi3+ cations present are observed to enhance the magnitude of the polar distortions of these phases, but are not the primary driver for the acentric structure, as evidenced by the observation that replacing the Bi3+ cations with Nd3+ cations does not change the structural symmetry of the compounds. In contrast the non-centrosymmetric, but non-polar structure of NaBiNb2O7 (space group P2(1)2(1)2(1)) differs significantly from the centrosymmetric structure of NaNdNb2O7, which is attributed to a second-order Jahn-Teller distortion associated with the presence of the Bi3+ cations.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000706651100001 Publication Date 2021-10-05  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1477-9234 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor Times cited Open Access OpenAccess  
  Notes Approved Most recent IF: NA  
  Call Number UA @ admin @ c:irua:182584 Serial 6893  
Permanent link to this record
 
 
Author Goris, B.; Guzzinati, G.; Fernández-López, C.; Pérez-Juste, J.; Liz-Marzán, L.M.; Trügler, A.; Hohenester, U.; Verbeeck, J.; Bals, S.; Van Tendeloo, G. pdf  url
doi  openurl
  Title Plasmon mapping in Au@Ag nanocube assemblies Type A1 Journal article
  Year 2014 Publication The journal of physical chemistry: C : nanomaterials and interfaces Abbreviated Journal J Phys Chem C  
  Volume 118 Issue 28 Pages (down) 15356-15362  
  Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)  
  Abstract Surface plasmon modes in metallic nanostructures largely determine their optoelectronic properties. Such plasmon modes can be manipulated by changing the morphology of the nanoparticles or by bringing plasmonic nanoparticle building blocks close to each other within organized assemblies. We report the EELS mapping of such plasmon modes in pure Ag nanocubes, Au@Ag coreshell nanocubes, and arrays of Au@Ag nanocubes. We show that these arrays enable the creation of interesting plasmonic structures starting from elementary building blocks. Special attention will be dedicated to the plasmon modes in a triangular array formed by three nanocubes. Because of hybridization, a combination of such nanotriangles is shown to provide an antenna effect, resulting in strong electrical field enhancement at the narrow gap between the nanotriangles.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Washington, D.C. Editor  
  Language Wos 000339368700031 Publication Date 2014-06-27  
  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 41 Open Access OpenAccess  
  Notes Fwo; 246791 Countatoms; 278510 Vortex; 335078 Colouratom; 262348 Esmi ECASJO;; ECASSara; (ROMEO:white; preprint:; postprint:restricted 12 months embargo; pdfversion:cannot); Approved Most recent IF: 4.536; 2014 IF: 4.772  
  Call Number UA @ lucian @ c:irua:118099UA @ admin @ c:irua:118099 Serial 2644  
Permanent link to this record
 
 
Author Obeid, M.M.; Stampfl, C.; Bafekry, A.; Guan, Z.; Jappor, H.R.; Nguyen, C., V; Naseri, M.; Hoat, D.M.; Hieu, N.N.; Krauklis, A.E.; Tuan V Vu; Gogova, D. url  doi
openurl 
  Title First-principles investigation of nonmetal doped single-layer BiOBr as a potential photocatalyst with a low recombination rate Type A1 Journal article
  Year 2020 Publication Physical Chemistry Chemical Physics Abbreviated Journal Phys Chem Chem Phys  
  Volume 22 Issue 27 Pages (down) 15354-15364  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract Nonmetal doping is an effective approach to modify the electronic band structure and enhance the photocatalytic performance of bismuth oxyhalides. Using density functional theory, we systematically examine the fundamental properties of single-layer BiOBr doped with boron (B) and phosphorus (P) atoms. The stability of the doped models is investigated based on the formation energies, where the substitutional doping is found to be energetically more stable under O-rich conditions than under Bi-rich ones. The results showed that substitutional doping of P atoms reduced the bandgap of pristine BiOBr to a greater extent than that of boron substitution. The calculation of the effective masses reveals that B doping can render the electrons and holes of pristine BiOBr lighter and heavier, respectively, resulting in a slower recombination rate of photoexcited electron-hole pairs. Based on the results of HOMO-LUMO calculations, the introduction of B atoms tends to increase the number of photocatalytically active sites. The top of the valence band and the conduction band bottom of the B doped BiOBr monolayer match well with the water redox potentials in an acidic environment. The absorption spectra propose that B(P) doping causes a red-shift. Overall, the results predict that nonmetal-doped BiOBr monolayers have a reduced bandgap, a slow recombination rate, more catalytically active sites, enhanced optical absorption edges, and reduced work functions, which will contribute to superior photocatalytic performance.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000549894000018 Publication Date 2020-06-16  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1463-9076; 1463-9084 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.3 Times cited 18 Open Access  
  Notes ; This work was partially supported by the financial support from the Natural Science Foundation of China (Grant No. 11904203) and the Fundamental Research Funds of Shandong University (Grant No. 2019GN065). ; Approved Most recent IF: 3.3; 2020 IF: 4.123  
  Call Number UA @ admin @ c:irua:171235 Serial 6522  
Permanent link to this record
 
 
Author Faraji, M.; Bafekry, A.; Fadlallah, M.M.; Molaei, F.; Hieu, N.N.; Qian, P.; Ghergherehchi, M.; Gogova, D. url  doi
openurl 
  Title Surface modification of titanium carbide MXene monolayers (Ti₂C and Ti₃C₂) via chalcogenide and halogenide atoms Type A1 Journal article
  Year 2021 Publication Physical Chemistry Chemical Physics Abbreviated Journal Phys Chem Chem Phys  
  Volume 23 Issue 28 Pages (down) 15319-15328  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract Inspired by the recent successful growth of Ti2C and Ti3C2 monolayers, here, we investigate the structural, electronic, and mechanical properties of functionalized Ti2C and Ti3C2 monolayers by means of density functional theory calculations. The results reveal that monolayers of Ti2C and Ti3C2 are dynamically stable metals. Phonon band dispersion calculations demonstrate that two-surface functionalization of Ti2C and Ti(3)C(2)via chalcogenides (S, Se, and Te), halides (F, Cl, Br, and I), and oxygen atoms results in dynamically stable novel functionalized monolayer materials. Electronic band dispersions and density of states calculations reveal that all functionalized monolayer structures preserve the metallic nature of both Ti2C and Ti3C2 except Ti2C-O-2, which possesses the behavior of an indirect semiconductor via full-surface oxygen passivation. In addition, it is shown that although halide passivated Ti3C2 structures are still metallic, there exist multiple Dirac-like cones around the Fermi energy level, which indicates that semi-metallic behavior can be obtained upon external effects by tuning the energy of the Dirac cones. In addition, the computed linear-elastic parameters prove that functionalization is a powerful tool in tuning the mechanical properties of stiff monolayers of bare Ti2C and Ti3C2. Our study discloses that the electronic and structural properties of Ti2C and Ti3C2 MXene monolayers are suitable for surface modification, which is highly desirable for material property engineering and device integration.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000672406800001 Publication Date 2021-06-23  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1463-9076; 1463-9084 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 4.123 Times cited Open Access OpenAccess  
  Notes Approved Most recent IF: 4.123  
  Call Number UA @ admin @ c:irua:179809 Serial 7027  
Permanent link to this record
 
 
Author Karavolas, V.C.; Triberis, G.P.; Peeters, F.M. doi  openurl
  Title Electrical and thermal transport of composite fermions Type A1 Journal article
  Year 1997 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B  
  Volume 56 Issue Pages (down) 15289-15298  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Lancaster, Pa Editor  
  Language Wos 000071043700067 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 11 Open Access  
  Notes Approved Most recent IF: 3.836; 1997 IF: NA  
  Call Number UA @ lucian @ c:irua:19272 Serial 891  
Permanent link to this record
 
 
Author Callebaut, A.K.; Michel, K.H. url  doi
openurl 
  Title Microscopic theory of orientational disorder and lattice instability in solid C70 Type A1 Journal article
  Year 1995 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B  
  Volume 52 Issue 21 Pages (down) 15279-15290  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract We have developed a microscopic theory which describes the orientational dynamics of C-70 molecules and its coupling to lattice displacements in the face-centered-cubic phase of C-70 fullerite. The single-molecule orientational density distribution in the disordered phase is calculated. The ferroelastic transition to the rhombohedral phase is investigated. The discontinuity of the orientational order parameter at the phase transition is calculated. It is found that the transition leads to a stretching of the primitive unit cell along a [111] cubic direction. A softening of the elastic constant c(44) at the transition is predicted.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Lancaster, Pa Editor  
  Language Wos A1995TK97900042 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 3.736 Times cited 20 Open Access  
  Notes Approved PHYSICS, APPLIED 28/145 Q1 #  
  Call Number UA @ lucian @ c:irua:104421 Serial 2031  
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Author Bafekry, A.; Karbasizadeh, S.; Stampfl, C.; Faraji, M.; Hoat, D.M.; Sarsari, I.A.; Feghhi, S.A.H.; Ghergherehchi, M. url  doi
openurl 
  Title Two-dimensional Janus semiconductor BiTeCl and BiTeBr monolayers : a first-principles study on their tunable electronic properties via an electric field and mechanical strain Type A1 Journal article
  Year 2021 Publication Physical Chemistry Chemical Physics Abbreviated Journal Phys Chem Chem Phys  
  Volume 23 Issue 28 Pages (down) 15216-15223  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract Motivated by the recent successful synthesis of highly crystalline ultrathin BiTeCl and BiTeBr layered sheets [Debarati Hajra et al., ACS Nano, 2020, 14, 15626], herein for the first time, we carry out a comprehensive study on the structural and electronic properties of BiTeCl and BiTeBr Janus monolayers using density functional theory (DFT) calculations. Different structural and electronic parameters including the lattice constant, bond lengths, layer thickness in the z-direction, different interatomic angles, work function, charge density difference, cohesive energy and Rashba coefficients are determined to acquire a deep understanding of these monolayers. The calculations show good stability of the studied single layers. BiTeCl and BiTeBr monolayers are semiconductors with electronic bandgaps of 0.83 and 0.80 eV, respectively. The results also show that the semiconductor-metal transformation can be induced by increasing the number of layers. In addition, the engineering of the electronic structure is also studied by applying an electric field, and mechanical uniaxial and biaxial strain. The results show a significant change of the bandgaps and that an indirect-direct band-gap transition can be induced. This study highlights the positive prospect for the application of BiTeCl and BiTeBr layered sheets in novel electronic and energy conversion systems.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000670553900001 Publication Date 2021-06-16  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1463-9076; 1463-9084 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 4.123 Times cited Open Access OpenAccess  
  Notes Approved Most recent IF: 4.123  
  Call Number UA @ admin @ c:irua:179827 Serial 7042  
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Author Maignan, A.; Martin, C.; Van Tendeloo, G.; Hervieu, M.; Raveau, B. url  doi
openurl 
  Title Size mismatch : a crucial factor for generating a spin-glass insulator in manganites Type A1 Journal article
  Year 1999 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B  
  Volume 60 Issue 22 Pages (down) 15214-15219  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)  
  Abstract Thr structural, electronic, and magnetic properties of the highly mismatched perovskite oxides, Th(0.35)A(0.65)MnO(3), where Ais for the alkaline earth divalent cations (Ca, Ba, Sr), which are all characterized by the same large tolerance factor (t=0.934), have been investigated by using electron microscopy, electrical resistivity, magnetic susceptibility, and magnetization. It is clearly established that a transition from ferromagnetic metallic towards spin-glass insulator samples is induced as the A-site cationic size mismatch is increased. Moreover, the magnetoresistance (MR) properties of these manganites are strongly reduced for the spin-glass insulators, demonstrating that the A-sire cationic disorder is detrimental for the colossal MR properties. Based on these results, a new electronic and magnetic diagram is established that shows that the A-site disorder, rather than the A-site average cationic size (or t) is the relevant factor for generating spin-glass insulating manganites. [S0163-1829(99)01746-4].  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000084631600039 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 75 Open Access  
  Notes Approved Most recent IF: 3.836; 1999 IF: NA  
  Call Number UA @ lucian @ c:irua:104280 Serial 3038  
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