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Author Van Loon, J.; De Jong, M.; De Wael, K.; Du Bois, E. file  isbn
openurl 
  Title Transposing testing from lab to on-site environment : a case of cocaine powder sampling Type P3 Proceeding
  Year 2020 Publication Abbreviated Journal  
  Volume Issue Pages  
  Keywords P3 Proceeding; Engineering sciences. Technology; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Product development  
  Abstract This paper reports on the transition process to convert a specific lab technique to the on-site, real-life environment. Bringing a lab test to an on-site environment involves many difficulties regarding to the context, people skills and environmental support. Within this project, a case about sampling for an electrochemical measurement, was investigated as a basis to reason upon some general conclusions related to the process of transposing lab-tests to an on-site environment. The current lab test was analysed and compared with a focus group discussion with future users. Based on the findings, assumptions for the new sampling technique in the specific case were formulated. New low-tech methods to achieve the sampling were extensively tested and verified. Starting from this chosen case an argumentation was set up to generalise the conclusions, by reasoning on other cases of products that already passed this transition to the field. Based on a comparison, we could discuss that the selected parameters related to impact of the context environment, of the people that should handle the tests, related to the reasons for transposing the technology, and related to the technology that will be transposed to the on-site environment, were of importance of almost all cases and can therefore be considered as context-independent and related to the transfer to on-site testing.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos Publication Date  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue (up) Edition  
  ISSN ISBN 978-94-6384-131-3 Additional Links UA library record  
  Impact Factor Times cited Open Access  
  Notes Approved Most recent IF: NA  
  Call Number UA @ admin @ c:irua:169896 Serial 6637  
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Author Bafekry, A.; Akgenc, B.; Shayesteh, S.F.; Mortazavi, B. pdf  url
doi  openurl
  Title Tunable electronic and magnetic properties of graphene/carbon-nitride van der Waals heterostructures Type A1 Journal article
  Year 2020 Publication Applied Surface Science Abbreviated Journal Appl Surf Sci  
  Volume 505 Issue Pages 144450-144459  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract In this paper, we explore the electronic properties of C3N, C3N4 and C4N3 and graphene (Gr) van der Waals heterostructures by conducing extensive first-principles calculations. The acquired results show that these heterostructures can show diverse electronic properties, such as the metal (Gr on C3N), semiconductor with narrow band gap (Gr on C3N4) and ferromagnetic-metal (Gr on C4N3). We furthermore explored the effect of vacancies, atom substitution, topological, antisite and Stone-Wales defects on the structural and electronic properties of considered heterostructures. Our results show that the vacancy defects introduce localized states near the Fermi level and create a local magnetic moment. The Gr/C3N heterostructures with the single and double vacancy defects exhibit a ferromagnetic-metal, while Stone-Wales defects show an indirect semiconductor with the band gap of 0.2 eV. The effects of adsorption and insertion of O, C, Be, Cr, Fe and Co atoms on the electronic properties of Gr/C3N have been also elaborately studied. Our results highlight that the electronic and magnetic properties of garphene/carbon-nitride lateral heterostructures can be effectively modified by point defects and impurities.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000510846500052 Publication Date 2019-11-18  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue (up) Edition  
  ISSN 0169-4332 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 6.7 Times cited 26 Open Access  
  Notes ; ; Approved Most recent IF: 6.7; 2020 IF: 3.387  
  Call Number UA @ admin @ c:irua:167732 Serial 6638  
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Author Chaves, A.; Moura, V.N.; Linard, F.J.A.; Covaci, L.; Milošević, M.V. doi  openurl
  Title Tunable magnetic focusing using Andreev scattering in superconductor-graphene hybrid devices Type A1 Journal article
  Year 2020 Publication Journal Of Applied Physics Abbreviated Journal J Appl Phys  
  Volume 128 Issue 12 Pages 124303  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)  
  Abstract We perform the wavepacket dynamics simulation of a graphene-based device where propagating electron trajectories are tamed by an applied magnetic field toward a normal/superconductor interface. The magnetic field controls the incidence angle of the incoming electronic wavepacket at the interface, which results in the tunable electron-hole ratio in the reflected wave function due to the angular dependence of the Andreev reflection. Here, mapped control of the quasiparticle trajectories by the external magnetic field not only defines an experimental probe for fundamental studies of the Andreev reflection in graphene but also lays the foundation for further development of magnetic focusing devices based on nanoengineered superconducting two-dimensional materials.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000576393200002 Publication Date 2020-09-28  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue (up) Edition  
  ISSN 0021-8979; 1089-7550 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.2 Times cited 1 Open Access Not_Open_Access  
  Notes ; This work was supported by the Brazilian Council for Research (CNPq) through the PRONEX/FUNCAP and PQ programs and by the Research Foundation-Flanders (FWO). ; Approved Most recent IF: 3.2; 2020 IF: 2.068  
  Call Number UA @ admin @ c:irua:172730 Serial 6639  
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Author Bafekry, A.; Neek-Amal, M. url  doi
openurl 
  Title Tuning the electronic properties of graphene-graphitic carbon nitride heterostructures and heterojunctions by using an electric field Type A1 Journal article
  Year 2020 Publication Physical Review B Abbreviated Journal Phys Rev B  
  Volume 101 Issue 8 Pages 085417-10  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract Integration of graphene-based two-dimensional materials is essential for nanoelectronics applications. Using density-functional theory, we systematically investigate the electronic properties of vertically stacked graphene-graphitic carbon nitrides (GE/GCN). We also studied the covalently lateral stitched graphene-graphitic carbon nitrides (GE-GCN heterojunctions). The effects of perpendicular electric field on the electronic properties of six different heterostructures, i.e., (i) one layer of GE on top of a layer of CnNm with (n, m) = (3,1), (3,4), and (4,3) and (ii) three heterostructures CnNm/Cn'Nm', where (n, m) not equal (n', m') are elucidated. The most important calculated features are (i) the systems GE/C3N4, C3N/C3N4, GE-C3N, GE-C4N3, and C3N-C3N4 exhibit semiconducting characteristics having small band gaps of Delta(0)=20, 250, 100, 100, 80 meV, respectively while (ii) the systems GE/C4N3, C3N/C4N3, and C3N-C4N3 show ferromagnetic-metallic properties. In particular, we found that, in semiconducting heterostructures, the band gap increases nontrivially with increasing the absolute value of the applied perpendicular electric field. This work is useful for designing heterojunctions and heterostructures made of graphene and other two-dimensional materials such as those proposed in recent experiments [X. Liu and M. C. Hersam Sci. Adv. 5, 6444 (2019)].  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000515659700007 Publication Date 2020-02-26  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue (up) Edition  
  ISSN 2469-9969; 2469-9950 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.7 Times cited 24 Open Access  
  Notes ; ; Approved Most recent IF: 3.7; 2020 IF: 3.836  
  Call Number UA @ admin @ c:irua:167760 Serial 6640  
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Author Torsello, D.; Ummarino, G.A.; Bekaert, J.; Gozzelino, L.; Gerbaldo, R.; Tanatar, M.A.; Canfield, P.C.; Prozorov, R.; Ghigo, G. url  doi
openurl 
  Title Tuning the intrinsic anisotropy with disorder in the CaKFE₄As₄ superconductor Type A1 Journal article
  Year 2020 Publication Physical Review Applied Abbreviated Journal Phys Rev Appl  
  Volume 13 Issue 6 Pages 064046-64049  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract We report on the anisotropy of the London penetration depth of CaKFe4As4, discussing how it relates to its electronic structure and how it modifies under introduction of disorder, both chemically induced (by Ni substitution) and irradiation induced (by 3.5-MeV protons). Indeed, CaKFe4As4 is particularly suitable for the study of fundamental superconducting properties due to its stoichiometric composition, exhibiting clean-limit behavior in the pristine samples and having a fairly high critical temperature, T-c approximate to 35 K. The London penetration depth lambda(L) is measured with a microwave-coplanar-resonator technique that allows us to deconvolve the anisotropic contributions lambda(L,ab) and lambda(L,c) and obtain the anisotropy parameter gamma(lambda) = lambda(L,c)/lambda(L,ab). The gamma(lambda) (T) found for the undoped pristine sample is in good agreement with previous literature and is here compared to ab initio density-functional-theory and Eliashberg calculations. The dependence of gamma(lambda) (T) on both chemical and irradiation-induced disorder is discussed to highlight which method is more suitable to decrease the direction dependence of the electromagnetic properties while maintaining a high critical temperature. Lastly, the relevance of an intrinsic anisotropy such as gamma(lambda) on application-related anisotropic parameters (critical current, pinning) is discussed in light of the recent employment of CaKFe4As4 in the production of wires.  
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  Publisher Place of Publication Editor  
  Language Wos 000540915800003 Publication Date 2020-06-19  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue (up) Edition  
  ISSN 2331-7019 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 4.6 Times cited 4 Open Access  
  Notes ; This work was partially supported by the Italian Ministry of Education, University and Research (Project PRIN “HIBiSCUS,” Grant No. 201785KWLE). J.B. acknowledges the support of a postdoctoral fellowship of the Research Foundation-Flanders (FWO). The computational resources and services used for the first-principles calculations in this work were provided by the VSC (Flemish Supercomputer Center), funded by the FWO and the Flemish Government-department EWI. Work done at Ames Laboratory was supported by the U.S. Department of Energy, Office of Basic Energy Science, Division of Materials Sciences and Engineering. Ames Laboratory is operated for the U.S. Department of Energy by Iowa State University under Contract No. DE-AC02-07CH11358. G.A.U. acknowledges support from the MEPhI Academic Excellence Project (Contract No. 702.a03.21.0005). ; Approved Most recent IF: 4.6; 2020 IF: 4.808  
  Call Number UA @ admin @ c:irua:170178 Serial 6641  
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Author Pourbabak, S.; Orekhov, A.; Schryvers, D. pdf  url
doi  openurl
  Title Twin-jet electropolishing for damage-free transmission electron microscopy specimen preparation of metallic microwires Type A1 Journal article
  Year 2020 Publication Microscopy Research And Technique Abbreviated Journal Microsc Res Techniq  
  Volume Issue Pages 1-7  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)  
  Abstract A method to prepare TEM specimens from metallic microwires and based on conventional twin-jet electropolishing is introduced. The wire is embedded in an opaque epoxy resin medium and the hardened resin is mechanically polished to reveal the wire on both sides. The resin containing wire is then cut into discs of the appropriate size. The obtained embedded wire is electropolished in a conventional twin-jet electropolishing machine until electron transparency in large areas without radiation damage is achieved.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000567944200001 Publication Date 2020-09-28  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue (up) Edition  
  ISSN 1059-910x ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 2.5 Times cited Open Access OpenAccess  
  Notes ; Fonds Wetenschappelijk Onderzoek, Grant/Award Number: G.0366.15N ; Approved Most recent IF: 2.5; 2020 IF: 1.147  
  Call Number UA @ admin @ c:irua:171969 Serial 6642  
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Author Bafekry, A.; Neek-Amal, M.; Peeters, F.M. url  doi
openurl 
  Title Two-dimensional graphitic carbon nitrides: strain-tunable ferromagnetic ordering Type A1 Journal article
  Year 2020 Publication Physical Review B Abbreviated Journal Phys Rev B  
  Volume 101 Issue 16 Pages 165407-165408  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract Using first-principle calculations, we systematically study strain tuning of the electronic properties of two- dimensional graphitic carbon nitride nanosheets with empirical formula CnNm. We found the following: (i) the ferromagnetic ordered state in the metal-free systems (n, m) = (4,3), (10,9), and (14,12) remains stable in the presence of strain of about 6%. However, the system (9,7) loses its ferromagnetic ordering when increasing strain. This is due to the presence of topological defects in the (9,7) system, which eliminates the asymmetry between spin up and spin down of the p(z) orbitals when strain is applied. (ii) By applying uniaxial strain, a band gap opens in systems which are initially gapless. (iii) In semiconducting systems which have an initial gap of about 1 eV, the band gap is closed with applying uniaxial strain.  
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  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000523630200012 Publication Date 2020-04-06  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue (up) Edition  
  ISSN 2469-9969; 2469-9950 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.7 Times cited 22 Open Access  
  Notes ; ; Approved Most recent IF: 3.7; 2020 IF: 3.836  
  Call Number UA @ admin @ c:irua:168560 Serial 6643  
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Author Bafekry, A.; Shojaei, F.; Obeid, M.M.; Ghergherehchi, M.; Nguyen, C.; Oskouian, M. url  doi
openurl 
  Title Two-dimensional silicon bismotide (SiBi) monolayer with a honeycomb-like lattice: first-principles study of tuning the electronic properties Type A1 Journal article
  Year 2020 Publication Rsc Advances Abbreviated Journal Rsc Adv  
  Volume 10 Issue 53 Pages 31894-31900  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract Using density functional theory, we investigate a novel two-dimensional silicon bismotide (SiBi) that has a layered GaSe-like crystal structure.Ab initiomolecular dynamic simulations and phonon dispersion calculations suggest its good thermal and dynamical stability. The SiBi monolayer is a semiconductor with a narrow indirect bandgap of 0.4 eV. Our results show that the indirect bandgap decreases as the number of layers increases, and when the number of layers is more than six layers, direct-to-indirect bandgap switching occurs. The SiBi bilayer is found to be very sensitive to an E-field. The bandgap monotonically decreases in response to uniaxial and biaxial compressive strain, and reaches 0.2 eV at 5%, while at 6%, the semiconductor becomes a metal. For both uniaxial and biaxial tensile strains, the material remains a semiconductor and indirect-to-direct bandgap transition occurs at a strain of 3%. Compared to a SiBi monolayer with a layer thickness of 4.89 angstrom, the bandgap decreases with either increasing or decreasing layer thickness, and at a thicknesses of 4.59 to 5.01 angstrom, the semiconductor-to-metal transition happens. In addition, under pressure, the semiconducting character of the SiBi bilayer with a 0.25 eV direct bandgap is preserved. Our results demonstrate that the SiBi nanosheet is a promising candidate for designing high-speed low-dissipation devices.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000565206400027 Publication Date 2020-09-02  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue (up) Edition  
  ISSN 2046-2069 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.9 Times cited 8 Open Access  
  Notes ; This work was supported by the National Research Foundation of Korea (NRF) grant, funded by the Korea government (MSIT) (NRF-2017R1A2B2011989). ; Approved Most recent IF: 3.9; 2020 IF: 3.108  
  Call Number UA @ admin @ c:irua:172045 Serial 6644  
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Author Jorgensen, M.; Shea, P.T.; Tomich, A.W.; Varley, J.B.; Bercx, M.; Lovera, S.; Cerny, R.; Zhou, W.; Udovic, T.J.; Lavallo, V.; Jensen, T.R.; Wood, B.C.; Stavila, V. url  doi
openurl 
  Title Understanding superionic conductivity in lithium and sodium salts of weakly coordinating closo-hexahalocarbaborate anions Type A1 Journal article
  Year 2020 Publication Chemistry of materials Abbreviated Journal  
  Volume 32 Issue 4 Pages 1475-1487  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)  
  Abstract Solid-state ion conductors based on closo-polyborate anions combine high ionic conductivity with a rich array of tunable properties. Cation mobility in these systems is intimately related to the strength of the interaction with the neighboring anionic network and the energy for reorganizing the coordination polyhedra. Here, we explore such factors in solid electrolytes with two anions of the weakest coordinating ability, [HCB11H5Cl6](-) and [HCB11H5Br6](-), and a total of 11 polymorphs are identified for their lithium and sodium salts. Our approach combines ab initio molecular dynamics, synchrotron X-ray powder diffraction, differential scanning calorimetry, and AC impedance measurements to investigate their structures, phase-transition behavior, anion orientational mobilities, and ionic conductivities. We find that M(HCB11H5X6) (M = Li, Na, X = Cl, Br) compounds exhibit order-disorder polymorphic transitions between 203 and 305 degrees C and display Li and Na superionic conductivity in the disordered state. Through detailed analysis, we illustrate how cation disordering in these compounds originates from a competitive interplay among the lattice symmetry, the anion reorientational mobility, the geometric and electronic asymmetry of the anion, and the polarizability of the halogen atoms. These factors are compared to other closo-polyborate-based ion conductors to suggest guidelines for optimizing the cation-anion interaction for fast ion mobility. This study expands the known solid-state poly(carba)borate-based materials capable of liquid-like ionic conductivities, unravels the mechanisms responsible for fast ion transport, and provides insights into the development of practical superionic solid electrolytes.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000517351300014 Publication Date 2020-01-23  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue (up) Edition  
  ISSN ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor Times cited 5 Open Access OpenAccess  
  Notes ; The authors gratefully acknowledge support from the Hydrogen Materials-Advanced Research Consortium (HyMARC), established as part of the Energy Materials Network under the U.S. Department of Energy, Office of Energy Efficiency and Renewable Energy, Fuel Cell Technologies Office, under Contract no. AC04-94AL85000. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology and Engineering Solutions of Sandia, LLC., a wholly owned subsidiary of Honeywell International, Inc., for the U.S. Department of Energy's National Nuclear Security Administration under Contract no. DE-NA-0003525. A portion of this work was performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract no. ACS2-07NA27344. We also gratefully thank Kyoung Kweon for useful discussions. The views and opinions of the authors expressed herein do not necessarily state or reflect those of the United States Government or any agency thereof. Neither the United States Government nor any agency thereof nor any of their employees, makes any warranty, expressed or implied, or assumes any legal liability or responsibility for the accuracy, completeness, or usefulness of any information, apparatus, product, or process disclosed, or represents that its use would not infringe privately owned rights. The Danish council for independent research, technology and production, HyNanoBorN (4181-00462) and SOS-MagBat (9041-00226B) and NordForsk, The Nordic Neutron Science Program, project FunHy (81942), and the Carlsberg Foundation are acknowledged for funding. Affiliation with the Center for Integrated Materials Research (iMAT) at Aarhus University is gratefully acknowledged. V.L. acknowledges the NSF for partial support of this project (DMR-1508537). The authors would like to thank the Swiss-Norwegian beamlines (BM01) at the ESRF, Grenoble, for the help with the data collection, DESY for access to Petra III, at beamline P02.1, and Diamond for access to beamline I11. ; Approved Most recent IF: NA  
  Call Number UA @ admin @ c:irua:167754 Serial 6645  
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Author Han, Y.; Zeng, Y.; Hendrickx, M.; Hadermann, J.; Stephens, P.W.; Zhu, C.; Grams, C.P.; Hemberger, J.; Frank, C.; Li, S.; Wu, M.X.; Retuerto, M.; Croft, M.; Walker, D.; Yao, D.-X.; Greenblatt, M.; Li, M.-R. doi  openurl
  Title Universal a-cation splitting in LiNbO₃-type structure driven by intrapositional multivalent coupling Type A1 Journal article
  Year 2020 Publication Journal Of The American Chemical Society Abbreviated Journal J Am Chem Soc  
  Volume 142 Issue 15 Pages 7168-7178  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)  
  Abstract Understanding the electric dipole switching in multiferroic materials requires deep insight of the atomic-scale local structure evolution to reveal the ferroelectric mechanism, which remains unclear and lacks a solid experimental indicator in high-pressure prepared LiNbO3-type polar magnets. Here, we report the discovery of Zn-ion splitting in LiNbO3-type Zn2FeNbO6 established by multiple diffraction techniques. The coexistence of a high-temperature paraelectric-like phase in the polar Zn2FeNbO6 lattice motivated us to revisit other high-pressure prepared LiNbO3-type A(2)BB'O-6 compounds. The A-site atomic splitting (similar to 1.0-1.2 angstrom between the split-atom pair) in B/B'-mixed Zn2FeTaO6 and O/N-mixed ZnTaO2N is verified by both powder X-ray diffraction structural refinements and high angle annular dark field scanning transmission electron microscopy images, but is absent in single-B-site ZnSnO3. Theoretical calculations are in good agreement with experimental results and suggest that this kind of A-site splitting also exists in the B-site mixed Mn-analogues, Mn2FeMO6 (M = Nb, Ta) and anion-mixed MnTaO2N, where the smaller A-site splitting (similar to 0.2 angstrom atomic displacement) is attributed to magnetic interactions and bonding between A and B cations. These findings reveal universal A-site splitting in LiNbO3-type structures with mixed multivalent B/B', or anionic sites, and the splitting-atomic displacement can be strongly suppressed by magnetic interactions and/or hybridization of valence bands between d electrons of the A- and B-site cations.  
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  Corporate Author Thesis  
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  Language Wos 000526300600046 Publication Date 2020-03-27  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue (up) Edition  
  ISSN 0002-7863 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 15 Times cited 1 Open Access Not_Open_Access  
  Notes ; This work was supported by the National Science Foundation of China (NSFC-21875287), the Program for Guangdong Introducing Innovative and Entrepreneurial Teams (2017ZT07C069), and an NSF-DMR-1507252 grant (U.S.). Use of the NSLS, Brookhaven National Laboratory, was supported by the DOE BES (DE-AC02-98CH10886). M.R. is thankful for the Spanish Juan de la Cierva grant FPDI-2013-17582. Y.Z. and D.-X.Y. are supported by NKRDPC-2018YFA0306001, NKRDPC-2017YFA0206203, NSFC-11974432, NSFG-2019A1515011337, the National Supercomputer Center in Guangzhou, and the Leading Talent Program of Guangdong Special Projects. Work on IOP, CAS, was supported by NSFC and MOST grants. A portion of this research at ORNL's Spallation Neutron Source was sponsored by the Scientific User Facilities Division, Office of Basic Energy Sciences, U.S. Department of Energy. J.H. and M.H. thank the FWO for support for the electron microscopy studies through grant G035619N. We thank beamline BL14B1 (Shanghai Synchrotron Radiation Facility) for providing beam time and help during the experiments. ; Approved Most recent IF: 15; 2020 IF: 13.858  
  Call Number UA @ admin @ c:irua:170294 Serial 6646  
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Author Moro, G.; Barich, H.; Driesen, K.; Montiel, N.F.; Neven, L.; Mendonca, C.D.; Thiruvottriyur Shanmugam, S.; Daems, E.; De Wael, K. pdf  doi
openurl 
  Title Unlocking the full power of electrochemical fingerprinting for on-site sensing applications Type A1 Journal article
  Year 2020 Publication Analytical And Bioanalytical Chemistry Abbreviated Journal Anal Bioanal Chem  
  Volume Issue Pages 1-14  
  Keywords A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)  
  Abstract Electrochemical sensing for the semi-quantitative detection of biomarkers, drugs, environmental contaminants, food additives, etc. shows promising results in point-of-care diagnostics and on-site monitoring. More specifically, electrochemical fingerprint (EF)-based sensing strategies are considered an inviting approach for the on-site detection of low molecular weight molecules. The fast growth of electrochemical sensors requires defining the concept of direct electrochemical fingerprinting in sensing. The EF can be defined as the unique electrochemical signal or pattern, mostly recorded by voltammetric techniques, specific for a certain molecule that can be used for its quantitative or semi-quantitative identification in a given analytical context with specified circumstances. The performance of EF-based sensors can be enhanced by considering multiple features of the signal (i.e., oxidation or reduction patterns), in combination with statistical data analysis or sample pretreatments or by including electrode surface modifiers to enrich the EF. In this manuscript, some examples of EF-based sensors, strategies to improve their performances, and open challenges are discussed to unlock the full power of electrochemical fingerprinting for on-site sensing applications.  
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  Corporate Author Thesis  
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  Language Wos 000523396300002 Publication Date 2020-04-04  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue (up) Edition  
  ISSN 1618-2642 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 4.3 Times cited 3 Open Access  
  Notes ; The presented review is the result of a concerted effort and fruitful discussions among enthusiastic, young, and (for the occasion) female researchers of the AXES research group, each of them with specific expertise and background, under the guidance of the corresponding author. The authors acknowledge FWO-Flanders, BOF-UA, IOF-UA, FAPESP and EU for funding. ; Approved Most recent IF: 4.3; 2020 IF: 3.431  
  Call Number UA @ admin @ c:irua:168563 Serial 6647  
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Author Yu, W.-B.; Hu, Z.-Y.; Jin, J.; Yi, M.; Yan, M.; Li, Y.; Wang, H.-E.; Gao, H.-X.; Mai, L.-Q.; Hasan, T.; Xu, B.-X.; Peng, D.-L.; Van Tendeloo, G.; Su, B.-L. url  doi
openurl 
  Title Unprecedented and highly stable lithium storage capacity of (001) faceted nanosheet-constructed hierarchically porous TiO₂/rGO hybrid architecture for high-performance Li-ion batteries Type A1 Journal article
  Year 2020 Publication National Science Review Abbreviated Journal Natl Sci Rev  
  Volume 7 Issue 6 Pages 1046-1058  
  Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)  
  Abstract Active crystal facets can generate special properties for various applications. Herein, we report a (001) faceted nanosheet-constructed hierarchically porous TiO2/rGO hybrid architecture with unprecedented and highly stable lithium storage performance. Density functional theory calculations show that the (001) faceted TiO2 nanosheets enable enhanced reaction kinetics by reinforcing their contact with the electrolyte and shortening the path length of Li+ diffusion and insertion-extraction. The reduced graphene oxide (rGO) nanosheets in this TiO2/rGO hybrid largely improve charge transport, while the porous hierarchy at different length scales favors continuous electrolyte permeation and accommodates volume change. This hierarchically porous TiO2/rGO hybrid anode material demonstrates an excellent reversible capacity of 250 mAh g(-1) at 1 C (1 C = 335 mA g(-1)) at a voltage window of 1.0-3.0 V. Even after 1000 cycles at 5 C and 500 cycles at 10 C, the anode retains exceptional and stable capacities of 176 and 160 mAh g(-1), respectively. Moreover, the formed Li2Ti2O4 nanodots facilitate reversed Li+ insertion-extraction during the cycling process. The above results indicate the best performance of TiO2-based materials as anodes for lithium-ion batteries reported in the literature.  
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  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000544175300013 Publication Date 2020-02-16  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue (up) Edition  
  ISSN 2095-5138 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 20.6 Times cited 3 Open Access OpenAccess  
  Notes ; This work was supported by the National Key R&D Program of China (2016YFA0202602 and 2016YFA0202603), the National Natural Science Foundation of China (U1663225) and Program for Changjiang Scholars and Innovative Research Team in University (IRT_15R52). ; Approved Most recent IF: 20.6; 2020 IF: 8.843  
  Call Number UA @ admin @ c:irua:170776 Serial 6648  
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Author Mehta, A.N.; Gauquelin, N.; Nord, M.; Orekhov, A.; Bender, H.; Cerbu, D.; Verbeeck, J.; Vandervorst, W. pdf  url
doi  openurl
  Title Unravelling stacking order in epitaxial bilayer MX₂ using 4D-STEM with unsupervised learning Type A1 Journal article
  Year 2020 Publication Nanotechnology Abbreviated Journal Nanotechnology  
  Volume 31 Issue 44 Pages 445702  
  Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)  
  Abstract Following an extensive investigation of various monolayer transition metal dichalcogenides (MX2), research interest has expanded to include multilayer systems. In bilayer MX2, the stacking order strongly impacts the local band structure as it dictates the local confinement and symmetry. Determination of stacking order in multilayer MX(2)domains usually relies on prior knowledge of in-plane orientations of constituent layers. This is only feasible in case of growth resulting in well-defined triangular domains and not useful in-case of closed layers with hexagonal or irregularly shaped islands. Stacking order can be discerned in the reciprocal space by measuring changes in diffraction peak intensities. Advances in detector technology allow fast acquisition of high-quality four-dimensional datasets which can later be processed to extract useful information such as thickness, orientation, twist and strain. Here, we use 4D scanning transmission electron microscopy combined with multislice diffraction simulations to unravel stacking order in epitaxially grown bilayer MoS2. Machine learning based data segmentation is employed to obtain useful statistics on grain orientation of monolayer and stacking in bilayer MoS2.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000561424400001 Publication Date 2020-07-14  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue (up) Edition  
  ISSN 0957-4484 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.5 Times cited 13 Open Access OpenAccess  
  Notes ; J.V. acknowledges funding from FLAG-ERA JTC2017 project 'Graph-Eye'. N.G. acknowledges funding from GOA project 'Solarpaint' of the University of Antwerp. This project has received funding from the European Union's Horizon 2020 research and innovation programme under Grant Agreement No. 823717-ESTEEM3. 4D STEM data was acquired on a hybrid pixel detector funded with a Hercules fund 'Direct electron detector for soft matter TEM' from the Flemish Government. M. N. acknowledges funding from a Marie Curie Fellowship agreement No 838001. We thank Dr Jiongjiong Mo and Dr Benjamin Groven for developing the CVD-MoS<INF>2</INF> growth on sapphire and providing the material used in this article. ; Approved Most recent IF: 3.5; 2020 IF: 3.44  
  Call Number UA @ admin @ c:irua:171119 Serial 6649  
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Author Koch, K.; Ysebaert, T.; Denys, S.; Samson, R. pdf  doi
openurl 
  Title Urban heat stress mitigation potential of green walls: A review Type A1 Journal article
  Year 2020 Publication Urban Forestry & Urban Greening Abbreviated Journal Urban For Urban Gree  
  Volume 55 Issue Pages 126843-13  
  Keywords A1 Journal article; Engineering sciences. Technology; Art; Sustainable Energy, Air and Water Technology (DuEL)  
  Abstract Cities with resilience to climate change appear to be a vision of the future, but are inevitable to ensure the quality of life for citizens and to avoid an increase in civilian mortality. Urban green infrastructure (UGI), with the focus on vertical green, poses a beneficial mitigation and adaptation strategy for challenges such as climate change through cooling effects on building and street level. This review article explores recent literature regarding this considerable topic and investigates how green walls can be applied to mitigate this problem. Summary tables (see additional information) and figures are presented that can be used by policy makers and researchers to make informed decisions when installing green walls in built-up environments. At last, knowledge gaps are uncovered that need further investigation to exploit the benefits at its best.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000593921600001 Publication Date 2020-09-25  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue (up) Edition  
  ISSN 1618-8667 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 6.4 Times cited Open Access  
  Notes Approved Most recent IF: 6.4; 2020 IF: 2.113  
  Call Number UA @ admin @ c:irua:172985 Serial 6650  
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Author Bafekry, A.; Yagmurcukardes, M.; Akgenc, B.; Ghergherehchi, M.; Nguyen, C. doi  openurl
  Title Van der Waals heterostructures of MoS₂ and Janus MoSSe monolayers on graphitic boron-carbon-nitride (BC₃, C₃N, C₃N₄ and C₄N₃) nanosheets: a first-principles study Type A1 Journal article
  Year 2020 Publication Journal Of Physics D-Applied Physics Abbreviated Journal J Phys D Appl Phys  
  Volume Issue Pages 1-10  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract In this work, we extensively investigate the structural and electronic properties of van der Waals heterostructures (HTs) constructed by MoS${2}$/$BC3$, MoS${2}$/$C3N$, MoS${2}$/$C3N4$, MoS${2}$/$C4N3$ and those using Janus MoSSe instead of MoS$2$ by performing density functional theory calculations. The electronic band structure calculations and the corresponding partial density of states reveal that the significant changes are driven by quite strong layer-layer interaction between the constitutive layers. Our results show that although all monolayers are semiconductors as free-standing layers, the MoS${2}$/$C3N$ and MoS${2}$/$C4N3$ bilayer HTs display metallic behavior as a consequence of transfer of charge carriers between two constituent layers. In addition, it is found that in MoSSe/$C3N$ bilayer HT, the degree of metallicity is affected by the interface chalcogen atom type when Se atoms are facing to $C3N$ layer, the overlap of the bands around the Fermi level is smaller. Moreover, the half-metallic magnetic $C4N3$ is shown to form magnetic half-metallic trilayer HT with MoS$2$ independent of the stacking sequence, i.e. whether it is sandwiched or two $C4N3$ layer encapsulate MoS$2$ layer. We further analyze the trilayer HTs in which MoS$2$ is encapsulated by two different monolayers and it is revealed that at least with one magnetic monolayer, it is possible to construct a magnetic trilayer. While the trilayer of $C4N3$/MoS${2}$/$BC3$ and $C4N3$/MoS${2}$/$C3N4$ exhibit half-metallic characteristics, $C4N3$/MoS${_2}$/$C3$N possesses a magnetic metallic ground state. Overall, our results reveal that holly structures of BCN crystals are suitable for heterostructure formation even over van der Waals type interaction which significantly changes electronic nature of the constituent layers.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000543344800001 Publication Date 2020-04-07  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue (up) Edition  
  ISSN 0022-3727 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.4 Times cited Open Access  
  Notes Approved Most recent IF: 3.4; 2020 IF: 2.588  
  Call Number UA @ admin @ c:irua:169754 Serial 6651  
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Author Baskurt, M.; Eren, I.; Yagmurcukardes, M.; Sahin, H. pdf  doi
openurl 
  Title Vanadium dopant- and strain-dependent magnetic properties of single-layer VI₃ Type A1 Journal article
  Year 2020 Publication Applied Surface Science Abbreviated Journal Appl Surf Sci  
  Volume 508 Issue Pages 144937-6  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract Motivated by the recent synthesis of two-dimensional VI3 [Kong et al. Adv. Mater. 31, 1808074 (2019)], we investigate the effect of V doping on the magnetic and electronic properties of monolayer VI3 by means of first-principles calculations. The dynamically stable semiconducting ferromagnetic (FM) and antiferromagnetic (AFM) phases of monolayer VI3 are found to display distinctive vibrational features that the magnetic state can be distinguished by Raman spectroscopy. In order to clarify the effect of experimentally observed excessive V atoms, the magnetic and electronic properties of the V-doped VI3 structures are analyzed. Our findings indicate that partially doped VI3 structures display FM ground state while the fully-doped structure exhibits AFM ground state. The fully-doped monolayer VI3 is found to be a semiconductor with a relatively larger band gap than its pristine structure. In addition, strain-dependent electronic and magnetic properties of fully- and partially-doped VI3 structures reveal that pristine monolayer displays a FM-to-AFM phase transition with robust semiconducting nature for 5% of compressive strain, while fully-doped monolayer VI3 structure possesses AFM-to-FM semiconducting transition at tensile strains larger than 4%. In contrast, the partially-doped VI3 monolayers are found to display robust FM ground state under biaxial strain. Its dopant and strain tunable electronic and magnetic nature makes monolayer VI3 a promising material for applications in nanoscale spintronic devices.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000516818700040 Publication Date 2019-12-24  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue (up) Edition  
  ISSN 0169-4332 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 6.7 Times cited 10 Open Access  
  Notes ; Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). H.S. Acknowledges financial support from the TUBITAK under the project number 117F095. H.S. acknowledges support from Turkish Academy of Sciences under the GEBIP program. This work is supported by the Flemish Science Foundation (FWO-Vl) by a postdoctoral fellowship (M.Y.). ; Approved Most recent IF: 6.7; 2020 IF: 3.387  
  Call Number UA @ admin @ c:irua:168595 Serial 6652  
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Author Canossa, S.; Graiff, C.; Crocco, D.; Predieri, G. url  doi
openurl 
  Title Water structures and packing efficiency in methylene blue cyanometallate salts Type A1 Journal article
  Year 2020 Publication Crystals Abbreviated Journal Crystals  
  Volume 10 Issue 7 Pages 558  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)  
  Abstract Crystal structure prediction is the holy grail of crystal engineering and is key to its ambition of driving the formation of solids based on the selection of their molecular constituents. However, this noble quest is hampered by the limited predictability of the incorporation of solvent molecules, first and foremost the ubiquitous water. In this context, we herein report the structure of four methylene blue cyanometallate phases, where anions with various shapes and charges influence the packing motif and lead to the formation of differently hydrated structures. Importantly, water molecules are observed to play various roles as isolated fillings, dimers, or an infinite network with up to 13 water molecules per repeating unit. Each crystal structure has been determined by single-crystal X-ray diffraction and evaluated with the aid of Hirshfeld surface analysis, focussing on the role of water molecules and the hierarchy of different classes of interactions in the overall supramolecular landscape of the crystals. Finally, the collected pieces of evidence are matched together to highlight the leading role of MB stacking and to derive an explanation for the observed hydration diversity based on the structural role of water molecules in the crystal architecture.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000554226900001 Publication Date 2020-07-01  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue (up) Edition  
  ISSN 2073-4352 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 1.566 Times cited Open Access OpenAccess  
  Notes ; The Elettra Synchrotron (CNR Trieste) is gratefully acknowledged for the beamtime allocated at the beamline XRD1 (proposal nr 20175216). S.C. acknowledges the Research Foundation Flanders (FWO) for supporting his research (grant nr. 12ZV120N). ; Approved Most recent IF: NA  
  Call Number UA @ admin @ c:irua:171279 Serial 6653  
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Author Asfora, V.K.; Bueno, C.C.; de Barros, V.M.; Khoury, H.; Van Grieken, R. pdf  doi
openurl 
  Title X-ray spectrometry applied for characterization of bricks of Brazilian historical sites Type A1 Journal article
  Year 2020 Publication X-Ray Spectrometry Abbreviated Journal X-Ray Spectrom  
  Volume Issue Pages 1-8  
  Keywords A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)  
  Abstract This paper presents the results of X-ray fluorescence (XRF) analysis of bricks sampled from historical places in Pernambuco, a state in the northeastern region of Brazil. In this study, twenty bricks found in historical sites were analyzed. Two bricks made in the 17th century, presumably used as ballast in ships coming from Holland, five locally manufactured bricks: one from 18th century, three from 19th century, and one from 20th century, and thirteen bricks collected from a recent Archeological investigation of Alto da Se, in the town of Olinda. Qualitative determination of the chemical elements present in the samples was undertaken using a self-assembled portable XRF system based on a compact X-ray tube and a thermoelectrically cooled Si-PIN photodiode system, both commercially available. X-ray diffraction analysis was also carried out to assess the crystalline mineral phases present in the bricks. The results showed that quartz (SiO2) is the major mineral content in all bricks. Although less expressive in the XRD patterns, mineral phases of illite, kaolinite, anorthite, and rutile are also identified. The trace element distribution patterns of the bricks, determined by the XRF technique, is dominated by Fe and, in decreasing order, by K, Ti, Ca, Mn, Zr, Rb, Sr, Cr, and Y with slight differences among them. Analyses of the chemical compositional features of the bricks, evaluated by principal component analysis of the XRF datasets, allowed the samples to be grouped into five clusters with similar chemical composition. These cluster groups were able to identify both age and manufacturing sites. Dutch bricks prepared with different geological clays compositions were defined.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000568830300001 Publication Date 2020-09-17  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue (up) Edition  
  ISSN 0049-8246 ISBN Additional Links UA library record; WoS full record  
  Impact Factor 1.2 Times cited Open Access  
  Notes ; The authors are grateful to CNPQ (Process: 305903/2011-0 and 407458/2013-1) for providing funds to carry out the present work and for supporting a visitor professor to UFPE through the program science without frontier. The authors also thank Mr. Roberto Araujo from the Center of Advanced Studies on Integrated Environmental Protection-CECI that made available the bricks to be analyzed. ; Approved Most recent IF: 1.2; 2020 IF: 1.298  
  Call Number UA @ admin @ c:irua:171960 Serial 6654  
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Author Mortazavi, B.; Bafekry, A.; Shahrokhi, M.; Rabczuk, T.; Zhuang, X. pdf  doi
openurl 
  Title ZnN and ZnP as novel graphene-like materials with high Li-ion storage capacities Type A1 Journal article
  Year 2020 Publication Materials today energy Abbreviated Journal  
  Volume 16 Issue Pages Unsp 100392-8  
  Keywords A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)  
  Abstract In this work, we employed first-principles density functional theory (DFT) calculations to investigate the dynamical and thermal stability of graphene-like ZnX (X = N, P, As) nanosheets. We moreover analyzed the electronic, mechanical and optical properties of these novel two-dimensional (2D) systems. Acquired phonon dispersion relations reveal the absence of imaginary frequencies and thus confirming the dynamical stability of predicted monolayers. According to ab-initio molecular dynamics results however only ZnN and ZnP exhibit the required thermally stability. The elastic modulus of ZnN, ZnP and ZnAs are estimated to be 31, 21 and 17 N/m, respectively, and the corresponding tensile strengths values are 6.0, 4.9 and 4.0 N/m, respectively. Electronic band structure analysis confirms the metallic electronic character for the predicted monolayers. Results for the optical characteristics also indicate a reflectivity of 100% at extremely low energy levels, which is desirable for photonic and optoelectronic applications. According to our results, graphene-like ZnN and ZnP nanosheets can yield high capacities of 675 and 556 mAh/g for Li-ion storage, respectively. Acquired results confirm the stability and acceptable strength of ZnN and ZnP nanosheets and highlight their attractive application prospects in optical and energy storage systems.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000539083500049 Publication Date 2020-02-21  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue (up) Edition  
  ISSN 2468-6069 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 9.3 Times cited 13 Open Access  
  Notes ; B. M. and X. Z. appreciate the funding by the Deutsche Forschungsgemeinschaft (DFG, German Research Foundation) under Germany's Excellence Strategy within the Cluster of Excellence PhoenixD (EXC 2122, Project ID 390833453). ; Approved Most recent IF: 9.3; 2020 IF: NA  
  Call Number UA @ admin @ c:irua:169752 Serial 6655  
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Author Obeid, M.M.; Bafekry, A.; Rehman, S.U.; Nguyen, C., V. pdf  doi
openurl 
  Title A type-II GaSe/HfS₂ van der Waals heterostructure as promising photocatalyst with high carrier mobility Type A1 Journal article
  Year 2020 Publication Applied Surface Science Abbreviated Journal Appl Surf Sci  
  Volume 534 Issue Pages 147607  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract In this paper, the electronic, optical, and photocatalytic properties of GaSe/HfS2 heterostructure are studied via first-principles calculations. The stability of the vertically stacked heterobilayers is validated by the binding energy, phonon spectrum, and ab initio molecular dynamics simulation. The results reveal that the most stable GaSe/HfS2 heterobilayer retains a type-II alignment with an indirect bandgap 1.40 eV. As well, the results also show strong optical absorption intensity in the studied heterostructure (1.8 x 10(5) cm(-1)). The calculated hole mobility is 1376 cm(2) V-1 s(-1), while electron mobility reaches 911 cm(2) V-1 s(-1) along the armchair and zigzag directions. By applying an external electric field, the bandgap and band offset of the designed heterostructure can be effectively modified. Remarkably, a stronger external electric field can create nearly free electron states in the vicinity of the bottom of the conduction band, which induces indirect-to-direct bandgap transition as well as a semiconductor-to-metal transition. In contrast, the electronic properties of GaSe/HfS2 heterostructure are predicted to be insensitive to biaxial strain. The current work reveals that GaSe/HfS2 heterostructure is a promising candidate as a novel photocatalytic material for hydrogen generation in the visible range.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000582367700045 Publication Date 2020-08-20  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue (up) Edition  
  ISSN 0169-4332 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 6.7 Times cited 4 Open Access  
  Notes ; ; Approved Most recent IF: 6.7; 2020 IF: 3.387  
  Call Number UA @ admin @ c:irua:174301 Serial 6682  
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Author Foumani, A.A.; Forster, D.J.; Ghorbanfekr, H.; Weber, R.; Graf, T.; Niknam, A.R. pdf  doi
openurl 
  Title Atomistic simulation of ultra-short pulsed laser ablation of metals with single and double pulses : an investigation of the re-deposition phenomenon Type A1 Journal article
  Year 2021 Publication Applied Surface Science Abbreviated Journal Appl Surf Sci  
  Volume 537 Issue Pages 147775  
  Keywords A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract The demand for higher throughput in the processing of materials with ultra-short pulsed lasers has motivated studies on the use of double pulses (DP). It has been observed in such studies that at relatively high time delays between the two pulses, the ablated volume is lower than that for a single pulse (SP). This has been attributed to the shielding of the second pulse and the re-deposition of the material removed by the first pulse. The investigation of re-deposition in copper with the aid of atomistic simulations is the main objective of this study. Nevertheless, a computational investigation of SP-ablation and experimental measurement of the SP-ablation depths and threshold fluence are also covered. The applied computational apparatus comprises a combination of molecular dynamics with the two-temperature model and the Helmholtz wave equation. The analysis of the simulation results shows that the derived quantities like the SP-ablation threshold fluence and the ratio of DP ablation depth to SP-ablation depth are in agreement with the experimental values. An important finding of this study is that the characteristics of the re-deposition process are highly dependent on the fluence.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000582798700006 Publication Date 2020-09-13  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue (up) Edition  
  ISSN 0169-4332 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.387 Times cited 2 Open Access Not_Open_Access  
  Notes ; The authors thank the Center for High-Performance Computing at Shahid Beheshti University of Iran (SARMAD) for making available the computational resources required for this work. ; Approved Most recent IF: 3.387  
  Call Number UA @ admin @ c:irua:174299 Serial 6683  
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Author Milovanović, S.P.; Andelkovic, M.; Covaci, L.; Peeters, F.M. url  doi
openurl 
  Title Band flattening in buckled monolayer graphene Type A1 Journal article
  Year 2020 Publication Physical Review B Abbreviated Journal Phys Rev B  
  Volume 102 Issue 24 Pages 245427  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)  
  Abstract The strain fields of periodically buckled graphene induce a periodic pseudomagnetic field (PMF) that modifies the electronic band structure. From the geometry, amplitude, and period of the periodic pseudomagnetic field, we determine the necessary conditions to access the regime of correlated phases by examining the band flattening. As compared to twisted bilayer graphene the proposed system has the advantages that (1) only a single layer of graphene is needed, (2) one is not limited to hexagonal superlattices, and (3) narrower flat bandwidth and larger separation between flat bands can be induced. We, therefore, propose that periodically strained graphene single layers can become a platform for the exploration of exotic many-body phases.  
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  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000602844600007 Publication Date 2020-12-28  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue (up) Edition  
  ISSN 2469-9969; 2469-9950 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.7 Times cited 11 Open Access OpenAccess  
  Notes ; S.P.M. is supported by the Flemish Science Foundation (FWO). We thank E. Y. Andrei, Y. Jiang, and J. Mao for fruitful discussions. ; Approved Most recent IF: 3.7; 2020 IF: 3.836  
  Call Number UA @ admin @ c:irua:175021 Serial 6684  
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Author Wang, H.; Su, L.; Yagmurcukardes, M.; Chen, J.; Jiang, Y.; Li, Z.; Quan, A.; Peeters, F.M.; Wang, C.; Geim, A.K.; Hu, S. pdf  doi
openurl 
  Title Blue energy conversion from holey-graphene-like membranes with a high density of subnanometer pores Type A1 Journal article
  Year 2020 Publication Nano Letters Abbreviated Journal Nano Lett  
  Volume 20 Issue 12 Pages 8634-8639  
  Keywords A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)  
  Abstract Blue energy converts the chemical potential difference from salinity gradients into electricity via reverse electrodialysis and provides a renewable source of clean energy. To achieve high energy conversion efficiency and power density, nanoporous membrane materials with both high ionic conductivity and ion selectivity are required. Here, we report ion transport through a network of holey-graphene-like sheets made by bottom-up polymerization. The resulting ultrathin membranes provide controlled pores of <10 angstrom in diameter with an estimated density of about 10(12) cm(-2). The pores' interior contains NH2 groups that become electrically charged with varying pH and allow tunable ion selectivity. Using the holey-graphene-like membranes, we demonstrate power outputs reaching hundreds of watts per square meter. The work shows a viable route toward creating membranes with high-density angstrom-scale pores, which can be used for energy generation, ion separation, and related technologies.  
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  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000599507100032 Publication Date 2020-11-12  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue (up) Edition  
  ISSN 1530-6984 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 10.8 Times cited 29 Open Access  
  Notes ; The authors acknowledge supported from National Key Research and Development Program of China (2019YFA0705400, 2018YFA0209500), and National Natural Science Foundation of China (21972121, 21671162). M. Y. acknowledges the Flemish Science Foundation (FWO-Vl) postdoctoral fellowship. ; Approved Most recent IF: 10.8; 2020 IF: 12.712  
  Call Number UA @ admin @ c:irua:175048 Serial 6685  
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Author Tiwari, S.; Van de Put, M.L.; Sorée, B.; Vandenberghe, W.G. url  doi
openurl 
  Title Critical behavior of the ferromagnets CrI₃, CrBr₃, and CrGeTe₃ and the antiferromagnet FeCl₂ : a detailed first-principles study Type A1 Journal article
  Year 2021 Publication Physical Review B Abbreviated Journal Phys Rev B  
  Volume 103 Issue 1 Pages 014432  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract We calculate the Curie temperature of layered ferromagnets, chromium tri-iodide (CrI3), chromium tri-bromide (CrBr3), chromium germanium tri-telluride (CrGeTe3), and the Ned temperature of a layered antiferromagnet iron di-chloride (FeCl2), using first-principles density functional theory calculations and Monte Carlo simulations. We develop a computational method to model the magnetic interactions in layered magnetic materials and calculate their critical temperature. We provide a unified method to obtain the magnetic exchange parameters (J) for an effective Heisenberg Hamiltonian from first principles, taking into account both the magnetic ansiotropy as well as the out-of-plane interactions. We obtain the magnetic phase change behavior, in particular the critical temperature, from the susceptibility and the specific-heat, calculated using the three-dimensional Monte Carlo (METROPOLIS) algorithm. The calculated Curie temperatures for ferromagnetic materials (CrI3, CrBr3, and CrGeTe3), match well with experimental values. We show that the interlayer interaction in bulk CrI3 with R (3) over bar stacking is significantly stronger than the C2/m stacking, in line with experimental observations. We show that the strong interlayer interaction in R (3) over bar CrI3 results in a competition between the in-plane and the out-of-plane magnetic easy axes. Finally, we calculate the Ned temperature of FeCl2 to be 47 +/- 8 K and show that the magnetic phase transition in FeCl2 occurs in two steps with a high-temperature intralayer ferromagnetic phase transition and a low-temperature interlayer antiferromagnetic phase transition.  
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  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000609012000002 Publication Date 2021-01-20  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue (up) Edition  
  ISSN 2469-9969; 2469-9950 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.836 Times cited Open Access OpenAccess  
  Notes ; The project or effort depicted was or is sponsored by the Department of Defense, Defense Threat Reduction Agency Grant No. HDTRA1-18-1-0018. The content of the information does not necessarily reflect the position or the policy of the federal government, and no official endorsement should be inferred. This work was supported by imec's Industrial Affiliation Program. ; Approved Most recent IF: 3.836  
  Call Number UA @ admin @ c:irua:176081 Serial 6686  
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Author Lavor, I.R.; da Costa, D.R.; Chaves, A.; Sena, S.H.R.; Farias, G.A.; Van Duppen, B.; Peeters, F.M. pdf  url
doi  openurl
  Title Effect of zitterbewegung on the propagation of wave packets in ABC-stacked multilayer graphene : an analytical and computational approach Type A1 Journal article
  Year 2021 Publication Journal Of Physics-Condensed Matter Abbreviated Journal J Phys-Condens Mat  
  Volume 33 Issue 9 Pages 095503  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract The time evolution of a low-energy two-dimensional Gaussian wave packet in ABC-stacked n-layer graphene (ABC-NLG) is investigated. Expectation values of the position (x, y) of center-of-mass and the total probability densities of the wave packet are calculated analytically using the Green's function method. These results are confirmed using an alternative numerical method based on the split-operator technique within the Dirac approach for ABC-NLG, which additionally allows to include external fields and potentials. The main features of the zitterbewegung (trembling motion) of wave packets in graphene are demonstrated and are found to depend not only on the wave packet width and initial pseudospin polarization, but also on the number of layers. Moreover, the analytical and numerical methods proposed here allow to investigate wave packet dynamics in graphene systems with an arbitrary number of layers and arbitrary potential landscapes.  
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  Publisher Place of Publication Editor  
  Language Wos 000599465000001 Publication Date 2020-11-25  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue (up) Edition  
  ISSN 0953-8984 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 2.649 Times cited 3 Open Access OpenAccess  
  Notes ; Discussions with D J P de Sousa and J M Pereira Jr are gratefully acknowledged. This work was financially supported by the Brazilian Council for Research (CNPq), under the PQ and PRONEX/FUNCAP programs, and by CAPES. One of us (BVD) is supported by the FWO-Vl. DRC is supported by CNPq Grant Nos. 310019/2018-4 and 437067/2018-1. ; Approved Most recent IF: 2.649  
  Call Number UA @ admin @ c:irua:174953 Serial 6687  
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Author Bafekry, A.; Yagmurcukardes, M.; Shahrokhi, M.; Ghergherehchi, M.; Kim, D.; Mortazavi, B. pdf  doi
openurl 
  Title Electro-optical and mechanical properties of Zinc antimonide (ZnSb) monolayer and bilayer : a first-principles study Type A1 Journal article
  Year 2021 Publication Applied Surface Science Abbreviated Journal Appl Surf Sci  
  Volume 540 Issue 1 Pages 148289  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract Latest synthesis of ZnSb monolayer, encouraged us to conduct density functional theory (DFT) simulations in order to study the structural, magnetic, electronic/optical and mechanical features of the sp2-hybridized honeycomb ZnSb monolayer (ML-ZnSb) and bilayer (BL-ZnSb). Our structural optimizations reveal that ML-ZnSb is an anisotropic hexagonal structure while BL-ZnSb is composed of shifted ZnSb layers which are covalently binded. ML-ZnSb is found to be a ferromagnetic metal, in contrast BL-ZnSb has a non-magnetic indirect band gap semiconducting ground state. For the in-plane polarization, first absorption peak of ML-ZnSb and BL-ZnSb confirm the absorbance of the light within the infrared domain wand visible range, respectively. Moreover, our results reveal that the layer-layer chemical bonding in BL-ZnSb significantly enhances the mechanical response of ML-ZnSb whose in-plane stiness is the smallest among all 2D materials (2DM). Notably, the strong in-plane anisotropy of ML-ZnSb in its stiness reduces in BL-ZnSb.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000599883200005 Publication Date 2020-11-09  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue (up) Edition  
  ISSN 0169-4332 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.387 Times cited 1 Open Access Not_Open_Access  
  Notes ; This work was supported by the National Research Foundation of Korea (NRF) grant funded by the Korea government (MSIT) (NRF-2017R1A2B2011989). Computational resources were provided by the Flemish Supercomputer Center (VSC). M.Y. is supported by the Flemish Science Foundation (FWO-Vl) by a postdoctoral fellowship. B.M. and X. Z. appreciate the funding by the Deutsche Forschungsgemeinschaft (DFG, German Research Foundation) under Germanys Excellence Strategy within the Cluster of Excellence PhoenixD (EXC 2122, Project ID 390833453). ; Approved Most recent IF: 3.387  
  Call Number UA @ admin @ c:irua:174956 Serial 6688  
Permanent link to this record
 

 
Author Ceyhan, E.; Yagmurcukardes, M.; Peeters, F.M.; Sahin, H. doi  openurl
  Title Electronic and magnetic properties of single-layer FeCl₂ with defects Type A1 Journal article
  Year 2021 Publication Physical Review B Abbreviated Journal Phys Rev B  
  Volume 103 Issue 1 Pages 014106  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract The formation of lattice defects and their effect on the electronic properties of single-layer FeCl2 are investigated by means of first-principles calculations. Among the vacancy defects, namely mono-, di-, and three-Cl vacancies and mono-Fe vacancy, the formation of mono-Cl vacancy is the most preferable. Comparison of two different antisite defects reveals that the formation of the Fe-antisite defect is energetically preferable to the Cl-antisite defect. While a single Cl vacancy leads to a 1 mu(B) decrease in the total magnetic moment of the host lattice, each Fe vacant site reduces the magnetic moment by 4 mu(B). However, adsorption of an excess Cl atom on the surface changes the electronic structure to a ferromagnetic metal or to a ferromagnetic semiconductor depending on the adsorption site without changing the ferromagnetic state of the host lattice. Both Cl-antisite and Fe-antisite defected domains change the magnetic moment of the host lattice by -1 mu(B) and +3 mu(B), respectively. The electronic ground state of defected structures reveals that (i) single-layer FeCl2 exhibits half-metallicity under the formation of vacancy and Cl-antisite defects; (ii) ferromagnetic metallicity is obtained when a single Cl atom is adsorbed on upper-Cl and Fe sites, respectively; and (iii) ferromagnetic semiconducting behavior is found when a Cl atom is adsorbed on a lower-Cl site or a Fe-antisite defect is formed. Simulated scanning electron microscope images show that atomic-scale identification of defect types is possible from their electronic charge density. Further investigation of the periodically Fe-defected structures reveals that the formation of the single-layer FeCl3 phase, which is a dynamically stable antiferromagnetic semiconductor, is possible. Our comprehensive analysis on defects in single-layer FeCl2 will complement forthcoming experimental observations.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000606969400002 Publication Date 2021-01-13  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue (up) Edition  
  ISSN 2469-9969; 2469-9950 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.836 Times cited 5 Open Access Not_Open_Access  
  Notes ; Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure), and by Flemish Supercomputer Center (VSC). H.S. acknowledges financial support from the Scientific and Technological Research Council of Turkey (TUBITAK) under Project No. 117F095. M.Y. was supported by the Flemish Science Foundation (FWO-Vl) by a postdoctoral fellowship. ; Approved Most recent IF: 3.836  
  Call Number UA @ admin @ c:irua:176039 Serial 6689  
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Author Jalali, H.; Khoeini, F.; Peeters, F.M.; Neek-Amal, M. doi  openurl
  Title Hydration effects and negative dielectric constant of nano-confined water between cation intercalated MXenes Type A1 Journal article
  Year 2021 Publication Nanoscale Abbreviated Journal Nanoscale  
  Volume 13 Issue 2 Pages 922-929  
  Keywords A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)  
  Abstract Using electrochemical methods a profound enhancement of the capacitance of electric double layer capacitor electrodes was reported when water molecules are strongly confined into the two-dimensional slits of titanium carbide MXene nanosheets [A. Sugahara et al., Nat. Commun., 2019, 10, 850]. We study the effects of hydration on the dielectric properties of nanoconfined water and supercapacitance properties of the cation intercalated MXene. A model for the electric double layer capacitor is constructed where water molecules are strongly confined in two-dimensional slits of MXene. We report an abnormal dielectric constant and polarization of nano-confined water between MXene layers. We found that by decreasing the ionic radius of the intercalated cations and in a critical hydration shell radius the capacitance of the system increases significantly (similar or equal to 200 F g(-1)) which can be interpreted as a negative permittivity. This study builds a bridge between the fundamental understanding of the dielectric properties of nanoconfined water and the capability of using MXene films for supercapacitor technology, and in doing so provides a solid theoretical support for recent experiments.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000610368100035 Publication Date 2020-12-08  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue (up) Edition  
  ISSN 2040-3364 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 7.367 Times cited 3 Open Access Not_Open_Access  
  Notes ; ; Approved Most recent IF: 7.367  
  Call Number UA @ admin @ c:irua:176141 Serial 6690  
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Author Nakhaee, M.; Ketabi, S.A.; Peeters, F.M. doi  openurl
  Title Machine learning approach to constructing tight binding models for solids with application to BiTeCl Type A1 Journal article
  Year 2020 Publication Journal Of Applied Physics Abbreviated Journal J Appl Phys  
  Volume 128 Issue 21 Pages 215107  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract Finding a tight-binding (TB) model for a desired solid is always a challenge that is of great interest when, e.g., studying transport properties. A method is proposed to construct TB models for solids using machine learning (ML) techniques. The approach is based on the LCAO method in combination with Slater-Koster (SK) integrals, which are used to obtain optimal SK parameters. The lattice constant is used to generate training examples to construct a linear ML model. We successfully used this method to find a TB model for BiTeCl, where spin-orbit coupling plays an essential role in its topological behavior.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000597311900001 Publication Date 2020-12-03  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue (up) Edition  
  ISSN 0021-8979; 1089-7550 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.2 Times cited 2 Open Access  
  Notes ; This work was supported by the Methusalem program of the Flemish government and was partially supported by BOF (UAntwerpen Grant Reference No. ADPERS/BAP/RS/ 2019). We would like to thank one of the anonymous referees for assisting us in making the paper more accessible to the reader. ; Approved Most recent IF: 3.2; 2020 IF: 2.068  
  Call Number UA @ admin @ c:irua:174380 Serial 6691  
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Author Reyntjens, P.D.; Tiwari, S.; van de Put, M.L.; Sorée, B.; Vandenberghe, W.G. url  doi
openurl 
  Title Magnetic properties and critical behavior of magnetically intercalated WSe₂ : a theoretical study Type A1 Journal article
  Year 2021 Publication 2d Materials Abbreviated Journal 2D Mater  
  Volume 8 Issue 2 Pages 025009  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract Transition metal dichalcogenides, intercalated with transition metals, are studied for their potential applications as dilute magnetic semiconductors. We investigate the magnetic properties of WSe2 doped with third-row transition metals (Co, Cr, Fe, Mn, Ti and V). Using density functional theory in combination with Monte Carlo simulations, we obtain an estimate of the Curie or Neel temperature. We find that the magnetic ordering is highly dependent on the dopant type. While Ti and Cr-doped WSe2 have a ferromagnetic ground state, V, Mn, Fe and Co-doped WSe2 are antiferromagnetic in their ground state. For Fe doped WSe2, we find a high Curie-temperature of 327 K. In the case of V-doped WSe2, we find that there are two distinct magnetic phase transitions, originating from a frustrated in-plane antiferromagnetic exchange interaction and a ferromagnetic out-of-plane interaction. We calculate the formation energy and reveal that, in contrast to earlier reports, the formation energy is positive for the intercalated systems studied here. We also show that in the presence of W-vacancies, it becomes favorable for Ti, Fe, and Co to intercalate in WSe2.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000601127600001 Publication Date 2020-12-09  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue (up) Edition  
  ISSN 2053-1583 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 6.937 Times cited 1 Open Access OpenAccess  
  Notes ; The project or effort depicted was or is sponsored by the Department of Defense, Defense Threat Reduction Agency. The content of the information does not necessarily reflect the position or the policy of the federal government, and no official endorsement should be inferred. This material is based upon work supported by the National Science Foundation under Grant No. 1802166. Any opinions, findings and conclusions or recommendations expressed in this material are those of the author(s) and do not necessarily reflect the views of the National Science Foundation. This work was supported by IMEC's Industrial Affiliation Program. Peter D Reyntjens acknowledges support by the Eugene McDermott Fellowship program, under Grant Number 201806. ; Approved Most recent IF: 6.937  
  Call Number UA @ admin @ c:irua:174951 Serial 6692  
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