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Author Vanderveken, F.; Mulkers, J.; Leliaert, J.; Van Waeyenberge, B.; Sorée, B.; Zografos, O.; Ciubotaru, F.; Adelmann, C.
Title (up) Confined magnetoelastic waves in thin waveguides Type A1 Journal article
Year 2021 Publication Physical Review B Abbreviated Journal Phys Rev B
Volume 103 Issue 5 Pages 054439
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract The characteristics of confined magnetoelastic waves in nanoscale ferromagnetic magnetostrictive waveguides have been investigated by a combination of analytical and numerical calculations. The presence of both magnetostriction and inverse magnetostriction leads to the coupling between confined spin waves and elastic Lamb waves. Numerical simulations of the coupled system have been used to extract the dispersion relations of the magnetoelastic waves as well as their mode profiles.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000627548800003 Publication Date 2021-02-26
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2469-9969; 2469-9950 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.836 Times cited Open Access OpenAccess
Notes Approved Most recent IF: 3.836
Call Number UA @ admin @ c:irua:177607 Serial 6976
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Author Wang, J.; Van Pottelberge, R.; Jacobs, A.; Van Duppen, B.; Peeters, F.M.
Title (up) Confinement and edge effects on atomic collapse in graphene nanoribbons Type A1 Journal article
Year 2021 Publication Physical Review B Abbreviated Journal Phys Rev B
Volume 103 Issue 3 Pages 035426
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Atomic collapse in graphene nanoribbons behaves in a fundamentally different way as compared to monolayer graphene due to the presence of multiple energy bands and the effect of edges. For armchair nanoribbons we find that bound states gradually transform into atomic collapse states with increasing impurity charge. This is very different in zigzag nanoribbons where multiple quasi-one-dimensional bound states are found that originates from the zero-energy zigzag edge states. They are a consequence of the flat band and the electron distribution of these bound states exhibits two peaks. The lowest-energy edge state transforms from a bound state into an atomic collapse resonance and shows a distinct relocalization from the edge to the impurity position with increasing impurity charge.
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Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000610779200008 Publication Date 2021-01-22
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2469-9969; 2469-9950 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.836 Times cited 8 Open Access OpenAccess
Notes Approved Most recent IF: 3.836
Call Number UA @ admin @ c:irua:176585 Serial 6719
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Author Shafiei, M.; Fazileh, F.; Peeters, F.M.; Milošević, M.V.
Title (up) Controlling the hybridization gap and transport in a thin-film topological insulator : effect of strain, and electric and magnetic field Type A1 Journal article
Year 2022 Publication Physical review B Abbreviated Journal Phys Rev B
Volume 106 Issue 3 Pages 035119-7
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract In a thin-film topological insulator (TI), the edge states on two surfaces may couple by quantum tunneling, opening a gap known as the hybridization gap. Controlling the hybridization gap and transport has a variety of potential uses in photodetection and energy-harvesting applications. In this paper, we report the effect of strain, and electric and magnetic field, on the hybridization gap and transport in a thin Bi2Se3 film, investigated within the tight-binding theoretical framework. We demonstrate that vertical compression decreases the hybridization gap, as does tensile in-plane strain. Applying an electric field breaks the inversion symmetry and leads to a Rashba-like spin splitting proportional to the electric field, hence closing and reopening the gap. The influence of a magnetic field on thin-film TI is also discussed, starting from the role of an out-of-plane magnetic field on quantum Hall states. We further demonstrate that the hybridization gap can be controlled by an in-plane magnetic field, and that by applying a sufficiently strong field a quantum phase transition from an insulator to a semimetal can be achieved.
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Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000832277500001 Publication Date 2022-07-13
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2469-9969; 2469-9950 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.7 Times cited Open Access Not_Open_Access
Notes Approved Most recent IF: 3.7
Call Number UA @ admin @ c:irua:189515 Serial 7140
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Author De Beule, C.; Ziani, N.T.; Zarenia, M.; Partoens, B.; Trauzettel, B.
Title (up) Correlation and current anomalies in helical quantum dots Type A1 Journal article
Year 2016 Publication Physical review B Abbreviated Journal Phys Rev B
Volume 94 Issue 94 Pages 155111
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract We theoretically investigate the ground-state properties of a quantum dot defined on the surface of a strong three-dimensional time-reversal invariant topological insulator. Confinement is realized by ferromagnetic barriers and Coulomb interaction is treated numerically for up to seven electrons in the dot. Experimentally relevant intermediate interaction strengths are considered. The topological origin of the dot has several consequences: (i) spin polarization increases and the ground state exhibits quantum phase transitions at specific angular momenta as a function of interaction strength, (ii) the onset of Wigner correlations takes place mainly in one spin channel, and (iii) the ground state is characterized by a robust persistent current that changes sign as a function of the distance from the center of the dot.
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Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000385242200001 Publication Date 2016-10-07
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2469-9950;2469-9969; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.836 Times cited 3 Open Access
Notes ; We thank F. Cavaliere, F. Crepin, C. Felser, and B. Yan for interesting discussions, and S. Curreli for performing the finite-element calculation of the magnetic field in COMSOL. C.D.B. and M.Z. are supported by the Flemish Research Foundation (FWO). N.T.Z. and B.T. acknowledge financial support by the DFG (SPP1666 and SFB1170 “ToCoTronics”), the Helmholtz Foundation (VITI), and the ENB Graduate School on “Topological Insulators.” ; Approved Most recent IF: 3.836
Call Number UA @ lucian @ c:irua:137234 Serial 4351
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Author Dharma-Wardana, M.W.C.; Neilson, D.; Peeters, F.M.
Title (up) Correlation functions in electron-electron and electron-hole double quantum wells : temperature, density, and barrier-width dependence Type A1 Journal article
Year 2019 Publication Physical review B Abbreviated Journal Phys Rev B
Volume 99 Issue 3 Pages 035303
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract The classical-map hypernetted-chain (CHNC) scheme, developed for treating fermion fluids at strong coupling and at finite temperatures, is applied to electron-electron and electron-hole double quantum wells. The pair-distribution functions and the local field factors needed in linear-response theory are determined for a range of temperatures, carrier densities, and barrier widths typical for experimental double-quantum-well systems in GaAs-GaAlAs. For electron-hole double quantum wells, a large enhancement in the pair-distribution functions is found for small carrier separations. The CHNC equations for electron-hole systems no longer hold at low densities where bound-state formation occurs.
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Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000455163800004 Publication Date 2019-01-08
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2469-9969; 2469-9950 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.836 Times cited 6 Open Access
Notes ; This work was partially supported by the Flemish Science Foundation (FWO-Vl). M.W.C.D.-W. acknowledges with thanks the hospitality and stimulating atmosphere of the Condensed Matter Theory group at the University of Antwerp. ; Approved Most recent IF: 3.836
Call Number UA @ admin @ c:irua:156734 Serial 5201
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Author Wang, J.; Van Pottelberge, R.; Zhao, W.-S.; Peeters, F.M.
Title (up) Coulomb impurity on a Dice lattice : atomic collapse and bound states Type A1 Journal article
Year 2022 Publication Physical review B Abbreviated Journal Phys Rev B
Volume 105 Issue 3 Pages 035427
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract The modification of the quantum states in a Dice lattice due to a Coulomb impurity are investigated. The energy-band structure of a pristine Dice lattice consists of a Dirac cone and a flat band at the Dirac point. We use the tight-binding formalism and find that the flat band states transform into a set of discrete bound states whose electron density is localized on a ring around the impurity mainly on two of the three sublattices. Its energy is proportional to the strength of the Coulomb impurity. Beyond a critical strength of the Coulomb potential atomic collapse states appear that have some similarity with those found in graphene with the difference that the flat band states contribute with an additional ringlike electron density that is spatially decoupled from the atomic collapse part. At large value of the strength of the Coulomb impurity the flat band bound states anticross with the atomic collapse states.
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Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000749375200002 Publication Date 2022-01-28
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2469-9969; 2469-9950 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.7 Times cited 1 Open Access Not_Open_Access
Notes Approved Most recent IF: 3.7
Call Number UA @ admin @ c:irua:186387 Serial 6977
Permanent link to this record
 
 
Author Tiwari, S.; Van de Put, M.L.; Sorée, B.; Vandenberghe, W.G.
Title (up) 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 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 Vargas Paredes, A.A.; Shanenko, A.A.; Vagov, A.; Milošević, M.V.; Perali, A.
Title (up) Crossband versus intraband pairing in superconductors: signatures and consequences of the interplay Type A1 Journal article
Year 2020 Publication Physical Review B Abbreviated Journal Phys Rev B
Volume 101 Issue 9 Pages 094516-94517
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract We analyze the paradigmatic competition between intraband and crossband Cooper-pair formation in twoband superconductors, neglected in most works to date. We derive the phase-sensitive gap equations and describe the crossover between the intraband-dominated and the crossband-dominated regimes, delimited by a “gapless” state. Experimental signatures of crosspairing comprise notable gap splitting in the excitation spectrum, non-BCS behavior of gaps versus temperature, as well as changes in the pairing symmetry as a function of temperature. The consequences of these findings are illustrated on the examples of MgB2 and Ba0.6K0.4Fe2As2.
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Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000522074900002 Publication Date 2020-03-27
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2469-9969; 2469-9950 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.7 Times cited 14 Open Access
Notes ; This collaborative work was fostered within the international Multi Super network on Multi-condensate Superconductivity and Superfluidity [70]. The authors thank Andrea Guidini for his help during the initial stage of this work and Laura Fanfarillo for useful discussions. This work was partially supported by the Italian MIUR through the PRIN 2015 program (Contract No. 2015C5SEJJ001) and the Research Foundation -Flanders (FWO). A.A.V.-P. acknowledges support by the joint doctoral program and by the Erasmus+ exchange between the University of Antwerp and the University of Camerino. M.V.M. gratefully acknowledges support from a Visiting Professorship at the University of Camerino. A.S. and A.V. acknowledge support from the CAPES/Print Grant, Process No. 88887.333666/ 2019-00 (Brazil) and the Russian Science Foundation Project No. 18-12-00429, respectively. ; Approved Most recent IF: 3.7; 2020 IF: 3.836
Call Number UA @ admin @ c:irua:168605 Serial 6479
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Author Takatsu, H.; Hernandez, O.; Yoshimune, W.; Prestipino, C.; Yamamoto, T.; Tassel, C.; Kobayashi, Y.; Batuk, D.; Shibata, Y.; Abakumov, A.M.; Brown, C.M.; Kageyama, H.
Title (up) Cubic lead perovskite PbMoO3 with anomalous metallic behavior Type A1 Journal article
Year 2017 Publication Physical review B Abbreviated Journal
Volume 95 Issue 15 Pages 155105
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract A previously unreported Pb-based perovskite PbMoO3 is obtained by high-pressure and high-temperature synthesis. This material crystallizes in the Pm3m cubic structure at room temperature, making it distinct from typical Pb-based perovskite oxides with a structural distortion. PbMoO3 exhibits a metallic behavior down to 0.1 K with an unusual T-sublinear dependence of the electrical resistivity. Moreover, a large specific heat is observed at low temperatures accompanied by a peak in C-P/T-3 around 10 K, in marked contrast to the isostructural metallic system SrMoO3. These transport and thermal properties for PbMoO3, taking into account anomalously large Pb atomic displacements detected through diffraction experiments, are attributed to a low-energy vibrational mode, associated with incoherent off-centering of lone-pair Pb2+ cations. We discuss the unusual behavior of the electrical resistivity in terms of a polaronlike conduction, mediated by the strong coupling between conduction electrons and optical phonons of the local low-energy vibrational mode.
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Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000440605700001 Publication Date 2017-04-04
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2469-9969; 2469-9950 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor Times cited Open Access
Notes Approved no
Call Number UA @ admin @ c:irua:167288 Serial 7743
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Author Claes, J.; Partoens, B.; Lamoen, D.
Title (up) Decoupled DFT-1/2 method for defect excitation energies Type A1 Journal Article
Year 2023 Publication Physical Review B Abbreviated Journal Phys. Rev. B
Volume 108 Issue 12 Pages 125306
Keywords A1 Journal Article; Condensed Matter Theory (CMT) ;
Abstract The DFT-1/2 method is a band-gap correction with GW precision at a density functional theory (DFT) computational cost. The method was also extended to correct the gap between defect levels, allowing for the calculation of optical transitions. However, this method fails when the atomic character of the occupied and unoccupied defect levels is similar as we illustrate by two examples, the tetrahedral hydrogen interstitial and the negatively charged vacancy in diamond. We solve this problem by decoupling the effect of the occupied and unoccupied defect levels and call this the decoupled DFT-1/2 method for defects.
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Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 001089302800003 Publication Date 2023-09-25
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2469-9950 ISBN Additional Links UA library record; WoS full record
Impact Factor 3.7 Times cited Open Access Not_Open_Access
Notes This work was supported by the FWO (Research Foundation-Flanders), Project No. G0D1721N. This work was performed in part using HPC resources from the VSC (Flemish Supercomputer Center) and the HPC infrastructure of the University of Antwerp (CalcUA), both funded by the FWO-Vlaanderen and the Flemish Government department EWI (Economie, Wetenschap & Innovatie). Approved Most recent IF: 3.7; 2023 IF: 3.836
Call Number CMT @ cmt @c:irua:201287 Serial 8976
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Author Menezes, R.M.; Mulkers, J.; de Souza Silva, C.C.; Milošević, M.V.
Title (up) Deflection of ferromagnetic and antiferromagnetic skyrmions at heterochiral interfaces Type A1 Journal article
Year 2019 Publication Physical review B Abbreviated Journal Phys Rev B
Volume 99 Issue 10 Pages 104409
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Devising magnetic nanostructures with spatially heterogeneous Dzyaloshinskii-Moriya interaction (DMI) is a promising pathway toward advanced confinement and control of magnetic skyrmions in potential devices. Here we discuss theoretically how a skyrmion interacts with a heterochiral interface using micromagnetic simulations and analytic arguments. We show that a heterochiral interface deflects the trajectory of ferromagnetic (FM) skyrmions, and that the extent of such deflection is tuned by the applied spin-polarized current and the difference in DMI across the interface. Further, we show that this deflection is characteristic of the FM skyrmion, and it is completely absent in the antiferromagnetic (AFM) case. In turn, we reveal that the AFM skyrmion achieves much higher velocities than its FM counterpart, yet experiences far stronger confinement in nanoengineered heterochiral tracks, which reinforces AFM skyrmions as a favorable choice for skyrmion-based devices.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000460720600005 Publication Date 2019-03-07
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2469-9969; 2469-9950 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.836 Times cited 19 Open Access
Notes ; This work was supported by the Research Foundation-Flanders (FWO-Vlaanderen) and Brazilian Agencies FACEPE under Grant No. APQ-0198-1.05/14, CAPES and CNPq. ; Approved Most recent IF: 3.836
Call Number UA @ admin @ c:irua:158557 Serial 5203
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Author Kuo, C.-T.; Lin, S.-C.; Ghiringhelli, G.; Peng, Y.; De Luca, G.M.; Di Castro, D.; Betto, D.; Gehlmann, M.; Wijnands, T.; Huijben, M.; Meyer-Ilse, J.; Gullikson, E.; Kortright, J.B.; Vailionis, A.; Gauquelin, N.; Verbeeck, J.; Gerber, T.; Balestrino, G.; Brookes, N.B.; Braicovich, L.; Fadley, C.S.
Title (up) Depth-resolved resonant inelastic x-ray scattering at a superconductor/half-metallic-ferromagnet interface through standing wave excitation Type A1 Journal article
Year 2018 Publication Physical review B Abbreviated Journal Phys Rev B
Volume 98 Issue 23 Pages 235146
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract We demonstrate that combining standing wave (SW) excitation with resonant inelastic x-ray scattering (RIXS) can lead to depth resolution and interface sensitivity for studying orbital and magnetic excitations in correlated oxide heterostructures. SW-RIXS has been applied to multilayer heterostructures consisting of a superconductor La1.85Sr0.15CuO4 (LSCO) and a half-metallic ferromagnet La0.67Sr0.33MnO3 (LSMO). Easily observable SW effects on the RIXS excitations were found in these LSCO/LSMO multilayers. In addition, we observe different depth distribution of the RIXS excitations. The magnetic excitations are found to arise from the LSCO/LSMO interfaces, and there is also a suggestion that one of the dd excitations comes from the interfaces. SW-RIXS measurements of correlated-oxide and other multilayer heterostructures should provide unique layer-resolved insights concerning their orbital and magnetic excitations, as well as a challenge for RIXS theory to specifically deal with interface effects.
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Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000454160800004 Publication Date 2018-12-21
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2469-9969; 2469-9950 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.836 Times cited 5 Open Access
Notes 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: 3.836
Call Number UA @ admin @ c:irua:156784 Serial 5363
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Author Nakhaee, M.; Ketabi, S.A.; Peeters, F.M.
Title (up) Dirac nodal line in bilayer borophene : tight-binding model and low-energy effective Hamiltonian Type A1 Journal article
Year 2018 Publication Physical review B Abbreviated Journal Phys Rev B
Volume 98 Issue 11 Pages 115413
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Bilayer hexagonal borophene, which is bound together through pillars, is a novel topological semimetal. Using density functional theory, we investigate its electronic band structure and show that it is a Dirac material which exhibits a nodal line. A tight-binding model was constructed based on the Slater-Koster approach, which accurately models the electronic spectrum. We constructed an effective four-band model Hamiltonian to describe the spectrum near the nodal line. This Hamiltonian can be used as a new platform to study the new properties of nodal line semimetals. We found that the nodal line is created by edge states and is very robust against perturbations and impurities. Breaking symmetries can split the nodal line, but cannot open a gap.
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Corporate Author Thesis
Publisher American Physical Society Place of Publication New York, N.Y Editor
Language Wos 000443916200007 Publication Date 2018-09-06
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2469-9969; 2469-9950 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.836 Times cited 19 Open Access
Notes ; This work was supported by the Methusalem program of the Flemish government and the graphene FLAG-ERA project TRANS-2D-TMD. ; Approved Most recent IF: 3.836
Call Number UA @ lucian @ c:irua:153649UA @ admin @ c:irua:153649 Serial 5090
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Author Kleibert, A.; Balan, A.; Yanes, R.; Derlet, P.M.; Vaz, C.A.F.; Timm, M.; Fraile Rodríguez, A.; Béché, A.; Verbeeck, J.; Dhaka, R.S.; Radovic, M.; Nowak, U.; Nolting, F.
Title (up) Direct observation of enhanced magnetism in individual size- and shape-selected 3d transition metal nanoparticles Type A1 Journal article
Year 2017 Publication Physical review B Abbreviated Journal Phys Rev B
Volume 95 Issue 95 Pages 195404
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract Magnetic nanoparticles are critical building blocks for future technologies ranging from nanomedicine to spintronics. Many related applications require nanoparticles with tailored magnetic properties. However, despite significant efforts undertaken towards this goal, a broad and poorly understood dispersion of magnetic properties is reported, even within monodisperse samples of the canonical ferromagnetic 3d transition metals. We address this issue by investigating the magnetism of a large number of size- and shape-selected, individual nanoparticles of Fe, Co, and Ni using a unique set of complementary characterization techniques. At room temperature, only superparamagnetic behavior is observed in our experiments for all Ni nanoparticles within the investigated sizes, which range from 8 to 20 nm. However, Fe and Co nanoparticles can exist in two distinct magnetic states at any size in this range: (i) a superparamagnetic state, as expected from the bulk and surface anisotropies known for the respective materials and as observed for Ni, and (ii) a state with unexpected stable magnetization at room temperature. This striking state is assigned to significant modifications of the magnetic properties arising from metastable lattice defects in the core of the nanoparticles, as concluded by calculations and atomic structural characterization. Also related with the structural defects, we find that the magnetic state of Fe and Co nanoparticles can be tuned by thermal treatment enabling one to tailor their magnetic properties for applications. This paper demonstrates the importance of complementary single particle investigations for a better understanding of nanoparticle magnetism and for full exploration of their potential for applications.
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Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000400665300002 Publication Date 2017-05-05
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2469-9950 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.836 Times cited 21 Open Access OpenAccess
Notes We thank A. Weber, R. Schelldorfer, and J. Krbanjevic (Paul Scherrer Institut) for technical assistance. This paper was supported by the Swiss Nanoscience Institute, University of Basel. A.F.R. acknowledges support from the MICIIN “Ramón y Cajal” Programme. A.B. and J.V. acknowledge funding from the European Union under the European Research Council (ERC) Starting Grant No. 278510 VORTEX and under a contract for Integrated Infrastructure Initiative ESTEEM2 No. 312483. R.Y. and U.N. thank the Deutsche Forschungsgemeinschaft for financial support via Sonderforschungsbereich 1214. Part of this work was performed at the Surface/Interface: Microscopy (SIM) beamline of the Swiss Light Source, Paul Scherrer Institut, Villigen, Switzerland. Approved Most recent IF: 3.836
Call Number EMAT @ emat @ c:irua:143634UA @ admin @ c:irua:143634 Serial 4575
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Author Bacaksiz, C.; Šabani, D.; Menezes, R.M.; Milošević, M.V.
Title (up) Distinctive magnetic properties of CrI3 and CrBr3 monolayers caused by spin-orbit coupling Type A1 Journal article
Year 2021 Publication Physical Review B Abbreviated Journal Phys Rev B
Volume 103 Issue 12 Pages 125418
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract After the discovery of magnetism in monolayer CrI3, the magnetic properties of different 2D materials from the chromium-trihalide family are intuitively assumed to be similar, yielding magnetic anisotropy from the spin-orbit coupling on halide ligands. Here we reveal significant differences between the CrI3 and CrBr3 magnetic monolayers in their magnetic anisotropy, resulting Curie temperature, hysteresis in external magnetic field, and evolution of magnetism with strain, all predominantly attributed to distinctly different interplay of atomic contributions to spin-orbit coupling in two materials.
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Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000646179300003 Publication Date 2021-03-17
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2469-9950 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.836 Times cited 18 Open Access OpenAccess
Notes Fonds Wetenschappelijk Onderzoek; Universiteit Antwerpen; Approved Most recent IF: 3.836
Call Number CMT @ cmt @c:irua:177506 Serial 6756
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Author Conti, S.; Van der Donck, M.; Perali, A.; Peeters, F.M.; Neilson, D.
Title (up) Doping-dependent switch from one- to two-component superfluidity in coupled electron-hole van der Waals heterostructures Type A1 Journal article
Year 2020 Publication Physical Review B Abbreviated Journal Phys Rev B
Volume 101 Issue 22 Pages 220504-220506
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract The hunt for high-temperature superfluidity has received new impetus from the discovery of atomically thin stable materials. Electron-hole superfluidity in coupled MoSe2-WSe2 monolayers is investigated using a mean-field multiband model that includes band splitting caused by strong spin-orbit coupling. This splitting leads to a large energy misalignment of the electron and hole bands which is strongly modified by interchanging the doping of the monolayers. The choice of doping determines if the superfluidity is tunable from one to two components.
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Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000538941900002 Publication Date 2020-06-09
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2469-9969; 2469-9950 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.7 Times cited 11 Open Access
Notes ; This work was partially supported by the Fonds Wetenschappelijk Onderzoek (FWO-Vl), the Methusalem Foundation, and the FLAG-ERA project TRANS2DTMD. We thank A. R. Hamilton and A. Vargas-Paredes for useful discussions. ; Approved Most recent IF: 3.7; 2020 IF: 3.836
Call Number UA @ admin @ c:irua:170201 Serial 6489
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Author Zebrowski, D.P.; Peeters, F.M.; Szafran, B.
Title (up) Double quantum dots defined in bilayer graphene Type A1 Journal article
Year 2017 Publication Physical review B Abbreviated Journal Phys Rev B
Volume 96 Issue 3 Pages 035434
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Artificial molecular states of double quantum dots defined in bilayer graphene are studied with the atomistic tight-binding method and its low-energy continuum approximation. We indicate that the extended electron wave functions have opposite parities on sublattices of the layers and that the ground-state wave-function components change from bonding to antibonding with the interdot distance. In the weak-coupling limit, the one most relevant for quantum dots defined electrostatically, the signatures of the interdot coupling include, for the two-electron ground state, formation of states with symmetric or antisymmetric spatial wave functions split by the exchange energy. In the high-energy part of the spectrum the states with both electrons in the same dot are found with the splitting of energy levels corresponding to simultaneous tunneling of the electron pair from one dot to the other.
Address
Corporate Author Thesis
Publisher American Physical Society Place of Publication New York, N.Y Editor
Language Wos 000406284200005 Publication Date 2017-07-26
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2469-9969; 2469-9950 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.836 Times cited 6 Open Access
Notes ; ; Approved Most recent IF: 3.836
Call Number UA @ lucian @ c:irua:145758 Serial 4739
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Author Mulkers, J.; Hals, K.M.D.; Leliaert, J.; Milošević, M.V.; Van Waeyenberge, B.; Everschor-Sitte, K.
Title (up) Effect of boundary-induced chirality on magnetic textures in thin films Type A1 Journal article
Year 2018 Publication Physical review B Abbreviated Journal Phys Rev B
Volume 98 Issue 6 Pages 064429
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract In the quest for miniaturizing magnetic devices, the effects of boundaries and surfaces become increasingly important. Here we show how the recently predicted boundary-induced Dzyaloshinskii-Moriya interaction (DMI) affects the magnetization of ferromagnetic films with a C-infinity v symmetry and a perpendicular magnetic anisotropy. For an otherwise uniformly magnetized film, we find a surface twist when the magnetization in the bulk is canted by an in-plane external field. This twist at the surfaces caused by the boundary-induced DMI differs from the common canting caused by internal DMI observed at the edges of a chiral magnet. Furthermore, we find that the surface twist due to the boundary-induced DMI strongly affects the width of the domain wall at the surfaces. We also find that the skyrmion radius increases in the depth of the film, with the average size of the skyrmion increasing with boundary-induced DMI. This increase suggests that the boundary-induced DMI contributes to the stability of the skyrmion.
Address
Corporate Author Thesis
Publisher American Physical Society Place of Publication New York, N.Y Editor
Language Wos 000443394600004 Publication Date 2018-08-31
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2469-9969; 2469-9950 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.836 Times cited 9 Open Access
Notes ; The authors thank Matthias Sitte and Andre Thiaville for fruitful discussions. This work was supported by the Fonds Wetenschappelijk Onderzoek (FWO-Vlaanderen) through Project No. G098917N and the German Research Foundation (DFG) under the Project No. EV 196/2-1. J.L. is supported by the Ghent University Special Research Fund with a BOF postdoctoral fellowship. ; Approved Most recent IF: 3.836
Call Number UA @ lucian @ c:irua:153706UA @ admin @ c:irua:153706 Serial 5093
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Author Roy, P.; Torun, E.; de Groot, R.A.
Title (up) Effect of doping and elastic properties in (Mn,Fe)2(Si,P) Type A1 Journal article
Year 2016 Publication Physical review B Abbreviated Journal Phys Rev B
Volume 93 Issue 93 Pages 094110
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Mixed magnetism (the coexistence of strong and weak magnetism in one material) is regarded as the origin of the giant magnetocaloric effect (GMCE). A good example is (Mn,Fe)(2)(Si,P), which is established as one of the best magnetocaloric materials available. Tuning the material properties are essential for optimizing its performance, and a straightforward way to do that is by doping. In this article, an ab initio electronic structure method was used to calculate the structure and magnetic properties of 3d-transition-metal-doped (Mn,Fe)(2)(Si,P) materials for magnetocaloric applications (transition metals are Cr, Co, Mn, Ni, Cu). For a steady performance, the material should be mechanically stable. A detailed analysis of the elastic constants shows that the mechanical stability of the (Mn,Fe)(2)(Si,P) system increases significantly by doping with boron without affecting the magnetic properties. Insights of the influence of doping enable future studies to understand and predict bettermagnetocaloric materials.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000372712100001 Publication Date 2016-03-25
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2469-9950;2469-9969; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.836 Times cited 9 Open Access
Notes ; This work is part of an Industrial Partnership Programme (IPP I28) of Fundamenteel Onderzoek der Materie (FOM) (The Netherlands) and co-financed by BASF New Business. The authors would like to thank Phuong Thao Nguyen and Dr. Gilles A. de Wijs for very useful discussions. ; Approved Most recent IF: 3.836
Call Number UA @ lucian @ c:irua:133192 Serial 4164
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Author Pascucci, F.; Conti, S.; Perali, A.; Tempère, J.; Neilson, D.
Title (up) Effects of intralayer correlations on electron-hole double-layer superfluidity Type A1 Journal article
Year 2024 Publication Physical review B Abbreviated Journal
Volume 109 Issue 9 Pages 094512-94515
Keywords A1 Journal article; Theory of quantum systems and complex systems; Condensed Matter Theory (CMT)
Abstract We investigate the intralayer correlations acting within the layers in a superfluid system of electron -hole spatially separated layers. In this system, superfluidity is predicted to be almost exclusively confined to the Bose-Einstein condensate (BEC) and crossover regimes where the electron -hole pairs are well localized. In this case, Hartree-Fock is an excellent approximation for the intralayer correlations. We find in the BEC regime that the effect of the intralayer correlations on superfluid properties is negligible but in the BCS-BEC crossover regime the superfluid gap is significantly weakened by the intralayer correlations. This is caused by the intralayer correlations boosting the number of low -energy particle -hole excitations that drive the screening. We further find that the intralayer correlations suppress the predicted phenomenon in which the average pair size passes through a minimum as the crossover regime is traversed.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 001199662600001 Publication Date 2024-03-18
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2469-9969; 2469-9950 ISBN Additional Links UA library record; WoS full record
Impact Factor Times cited Open Access
Notes Approved no
Call Number UA @ admin @ c:irua:205476 Serial 9145
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Author Mulkers, J.; Van Waeyenberge, B.; Milošević, M.V.
Title (up) Effects of spatially engineered Dzyaloshinskii-Moriya interaction in ferromagnetic films Type A1 Journal article
Year 2017 Publication Physical review B Abbreviated Journal Phys Rev B
Volume 95 Issue 95 Pages 144401
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract The Dzyaloshinskii-Moriya interaction (DMI) is a chiral interaction that favors formation of domain walls. Recent experiments and ab initio calculations show that there are multiple ways to modify the strength of the interfacially induced DMI in thin ferromagnetic films with perpendicular magnetic anisotropy. In this paper we reveal theoretically the effects of spatially varied DMI on the magnetic state in thin films. In such heterochiral 2D structures we report several emergent phenomena, ranging from the equilibrium spin canting at the interface between regions with different DMI, over particularly strong confinement of domain walls and skyrmions within high-DMI tracks, to advanced applications such as domain tailoring nearly at will, design of magnonic waveguides, and much improved skyrmion racetrack memory.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000399382100003 Publication Date 2017-04-03
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2469-9950 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.836 Times cited 60 Open Access
Notes Fonds Wetenschappelijk Onderzoek, G098917N ; Approved Most recent IF: 3.836
Call Number CMT @ cmt @ c:irua:141917 Serial 4534
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Author Neek-Amal, M.; Rashidi, R.; Nair, R.R.; Neilson, D.; Peeters, F.M.
Title (up) Electric-field-induced emergent electrical connectivity in graphene oxide Type A1 Journal article
Year 2019 Publication Physical review B Abbreviated Journal Phys Rev B
Volume 99 Issue 11 Pages 115425
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Understanding the appearance of local electrical connectivity in liquid filled layered graphene oxide subjected to an external electric field is important to design electrically controlled smart permeable devices and also to gain insight into the physics behind electrical effects on confined water permeation. Motivated by recent experiments [K. G. Zhou et al. Nature (London) 559, 236 (2018)], we introduce a new model with random percolating paths for electrical connectivity in micron thick water filled layered graphene oxide, which mimics parallel resistors connected across the top and bottom electrodes. We find that a strong nonuniform radial electric field of the order similar to 10-50 mV/nm can be induced between layers depending on the current flow through the formed conducting paths. The maxima of the induced fields are not necessarily close to the electrodes and may be localized in the middle region of the layered material. The emergence of electrical connectivity and the associated electrical effects have a strong influence on the surrounding fluid in terms of ionization and wetting which subsequently determines the permeation properties.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000461960100001 Publication Date 2019-03-19
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2469-9969; 2469-9950 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.836 Times cited 3 Open Access
Notes ; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem program. ; Approved Most recent IF: 3.836
Call Number UA @ admin @ c:irua:158534 Serial 5206
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Author Fernandez, M.S.; Peeters, F.M.; Neek-Amal, M.
Title (up) Electric-field-induced structural changes in water confined between two graphene layers Type A1 Journal article
Year 2016 Publication Physical review B Abbreviated Journal Phys Rev B
Volume 94 Issue 4 Pages 045436
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract An external electric field changes the physical properties of polar liquids due to the reorientation of their permanent dipoles. Using molecular dynamics simulations, we predict that an in-plane electric field applied parallel to the channel polarizes water molecules which are confined between two graphene layers, resulting in distinct ferroelectricity and electrical hysteresis. We found that electric fields alter the in-plane order of the hydrogen bonds: Reversing the electric field does not restore the system to the nonpolar initial state, instead a residual dipole moment remains in the system. The square-rhombic structure of 2D ice is transformed into two rhombic-rhombic structures. Our study provides insights into the ferroelectric state of water when confined in nanochannels and shows how this can be tuned by an electric field.
Address
Corporate Author Thesis
Publisher American Physical Society Place of Publication New York, N.Y Editor
Language Wos 000381485200005 Publication Date 2016-07-27
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2469-9969; 2469-9950 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.836 Times cited 31 Open Access
Notes ; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem foundation of the Flemish government. ; Approved Most recent IF: 3.836
Call Number UA @ lucian @ c:irua:144684 Serial 4649
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Author Van Pottelberge, R.; Van Duppen, B.; Peeters, F.M.
Title (up) Electrical dipole on gapped graphene : bound states and atomic collapse Type A1 Journal article
Year 2018 Publication Physical review B Abbreviated Journal Phys Rev B
Volume 98 Issue 16 Pages 165420
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract We investigate the energy spectrum, wave functions, and local density of states of an electrical dipole placed on a sheet of gapped graphene as function of the charge strength Z alpha for different sizes of the dipole and for different regularization parameters. The dipole is modeled as consisting of a positive and negative charge. Bound states are found within the gap region with some energy levels that anticross and others that cross as function of the impurity strength Z alpha. The anticrossings are more pronounced and move to higher charges Z alpha when the length of the dipole decreases. These energy levels turn into atomic collapse states when they enter the positive (or negative) energy continuum. A smooth transition from the single-impurity behavior to the dipole one is observed: The states diving towards the continuum in the single-impurity case are gradually replaced by a series of anticrossings that represent a continuation of the diving states in the single-impurity case. By studying the local density of states at the edge of the dipole we show how the series of anticrossings persist in the positive and negative continuum.
Address
Corporate Author Thesis
Publisher American Physical Society Place of Publication New York, N.Y Editor
Language Wos 000447302700010 Publication Date 2018-10-23
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2469-9969; 2469-9950 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.836 Times cited 8 Open Access
Notes ; We thank Matthias Van der Donck for fruitful discussions. This work was supported by the Research Foundation of Flanders (FWO-V1) through an aspirant research grant for R.V.P. and a postdoctoral grant for B.V.D. ; Approved Most recent IF: 3.836
Call Number UA @ lucian @ c:irua:154728UA @ admin @ c:irua:154728 Serial 5094
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Author Nogaret, A.; Lambert, N.J.; Peeters, F.M.
Title (up) Electrically induced spin resonance fluorescence : 2 : fluorescence spectra Type A1 Journal article
Year 2007 Publication Physical Review B Abbreviated Journal Phys Rev B
Volume 76 Issue 7 Pages
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract We model the fluorescence spectra of planar spin oscillators to find conditions that maximize spin resonance fluorescence. Spin oscillators perform Rabi oscillations under the effect of a periodic effective magnetic field caused by the winding motion of an electron in a gradient of magnetic field. We show that, despite the weak coupling of the spin magnetic dipole to the vacuum, spin oscillators excited by a direct current output a few nanowatts of microwave power, which is comparable to the best microwave sources. The large quantum efficiency relies on the combination of two effects. On the one hand, the spontaneous emission rate is enhanced by the synchronization of spin oscillators, which interact through the microwave field that they emit. On the other hand, the huge Rabi frequencies experienced by spin oscillators promote spins into upper levels of Zeeman transitions, from which a radiative cascade is triggered. We demonstrate different regimes of fluorescence which correspond to different values of the Rabi period relative to the spontaneous decay time and to the oscillator dwell time in the gradient of magnetic field. We investigate the device parameters which make these regimes experimentally accessible and find conditions that optimize microwave output. We find that microwave emission is centered around the cutoff frequency of spin oscillators. This has the advantage that the peak emission frequency may be tuned from zero continuously up to a few hundred gigahertz using an electrostatic gate. Quite remarkably for a spintronics effect, electrically induced spin resonance fluorescence does not require the injection of a spin polarized current. In fact, we show that microwave spectra are mostly independent of the incoming spin polarization except for magnetic waveguides which are shorter than a certain critical length, which we will specify.
Address
Corporate Author Thesis
Publisher Place of Publication Lancaster, Pa Editor
Language Wos 000249155300092 Publication Date 2007-08-09
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1098-0121;1550-235X; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.836 Times cited 8 Open Access
Notes Approved Most recent IF: 3.836; 2007 IF: 3.172
Call Number UA @ lucian @ c:irua:66118 Serial 898
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Author Abdullah, H.M.; da Costa, D.R.; Bahlouli, H.; Chaves, A.; Peeters, F.M.; Van Duppen, B.
Title (up) Electron collimation at van der Waals domain walls in bilayer graphene Type A1 Journal article
Year 2019 Publication Physical review B Abbreviated Journal Phys Rev B
Volume 100 Issue 4 Pages 045137
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract We show that a domain wall separating single-layer graphene and AA-stacked bilayer graphene (AA-BLG) can be used to generate highly collimated electron beams which can be steered by a magnetic field. Two distinct configurations are studied, namely, locally delaminated AA-BLG and terminated AA-BLG whose terminal edge types are assumed to be either zigzag or armchair. We investigate the electron scattering using semiclassical dynamics and verify the results independently with wave-packet dynamics simulations. We find that the proposed system supports two distinct types of collimated beams that correspond to the lower and upper cones in AA-BLG. Our computational results also reveal that collimation is robust against the number of layers connected to AA-BLG and terminal edges.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000477892800005 Publication Date 2019-07-29
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2469-9969; 2469-9950 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.836 Times cited 10 Open Access
Notes ; H.M.A. and H.B. acknowledge the support of King Fahd University of Petroleum and Minerals under research group Project No. RG181001. D.R.C and A.C. were financially supported by the Brazilian Council for Research (CNPq) and CAPES foundation. B.V.D. is supported by a postdoctoral fellowship by the Research Foundation Flanders (FWO-Vl). ; Approved Most recent IF: 3.836
Call Number UA @ admin @ c:irua:161887 Serial 5410
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Author Ceyhan, E.; Yagmurcukardes, M.; Peeters, F.M.; Sahin, H.
Title (up) 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 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 Han, F.W.; Xu, W.; Li, L.L.; Zhang, C.; Dong, H.M.; Peeters, F.M.
Title (up) Electronic and transport properties of n-type monolayer black phosphorus at low temperatures Type A1 Journal article
Year 2017 Publication Physical review B Abbreviated Journal Phys Rev B
Volume 95 Issue 95 Pages 115436
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract We present a detailed theoretical study of the electronic and transport properties of monolayer black phosphorus (BP). This study is motivated by recent experimental activities in investigating n-type few-layer BP systems. The electron density of states, the screening length, and the low-temperature electron mobility are calculated for monolayer BP (MLBP). In particular, the electron transport mobilities along the armchair and zigzag directions are examined on the basis of the momentum-balance equation derived from a semiclassical Boltzmann equation. The anisotropic electron mobilities in MLBP along different directions are demonstrated where the electron-impurity scattering is considered. Furthermore, we compare the results obtained from two electronic band structures of MLBP and find that the simplified model can describe quite rightly the electronic and transport properties of MLBP. This study is relevant to the application of few-layer BP based electronic systems as advanced electronic devices.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000399140700012 Publication Date 2017-03-27
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2469-9950 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.836 Times cited 12 Open Access
Notes National Natural Science Foundation of China, 11574319 11304316 11304317 11604380 ; Ministry of Science and Technology of the People's Republic of China, 2011YQ130018 ; Chinese Academy of Sciences; Approved Most recent IF: 3.836
Call Number CMT @ cmt @ c:irua:142431 Serial 4564
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Author Yagmurcukardes, M.; Peeters, F.M.; Sahin, H.
Title (up) Electronic and vibrational properties of PbI2: From bulk to monolayer Type A1 Journal article
Year 2018 Publication Physical review B Abbreviated Journal Phys Rev B
Volume 98 Issue 8 Pages 085431
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Using first-principles calculations, we study the dependence of the electronic and vibrational properties of multilayered PbI2 crystals on the number of layers and focus on the electronic-band structure and the Raman spectrum. Electronic-band structure calculations reveal that the direct or indirect semiconducting behavior of PbI2 is strongly influenced by the number of layers. We find that at 3L thickness there is a direct-to-indirect band gap transition (from bulk-to-monolayer). It is shown that in the Raman spectrum two prominent peaks, A(1g) and E-g, exhibit phonon hardening with an increasing number of layers due to the interlayer van der Waals interaction. Moreover, the Raman activity of the A(1g) mode significantly increases with an increasing number of layers due to the enhanced out-of-plane dielectric constant in the few-layer case. We further characterize rigid-layer vibrations of low-frequency interlayer shear (C) and breathing (LB) modes in few-layer PbI2. A reduced monatomic (linear) chain model (LCM) provides a fairly accurate picture of the number of layers dependence of the low-frequency modes and it is shown also to be a powerful tool to study the interlayer coupling strength in layered PbI2.
Address
Corporate Author Thesis
Publisher American Physical Society Place of Publication New York, N.Y Editor
Language Wos 000442667200008 Publication Date 2018-08-24
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2469-9969; 2469-9950 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.836 Times cited 41 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 Scientific and Technological Research Council of Turkey (TUBITAK) under Project No. 117F095. Part of this work was supported by FLAG-ERA project TRANS-2D-TMD. ; Approved Most recent IF: 3.836
Call Number UA @ lucian @ c:irua:153716UA @ admin @ c:irua:153716 Serial 5097
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Author Li, L.L.; Moldovan, D.; Xu, W.; Peeters, F.M.
Title (up) Electronic properties of bilayer phosphorene quantum dots in the presence of perpendicular electric and magnetic fields Type A1 Journal article
Year 2017 Publication Physical review B Abbreviated Journal Phys Rev B
Volume 96 Issue 15 Pages 155425
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Using the tight-binding approach, we investigate the electronic properties of bilayer phosphorene (BLP) quantum dots (QDs) in the presence of perpendicular electric and magnetic fields. Since BLP consists of two coupled phosphorene layers, it is of interest to examine the layer-dependent electronic properties of BLP QDs, such as the electronic distributions over the two layers and the so-produced layer-polarization features, and to see how these properties are affected by the magnetic field and the bias potential. We find that in the absence of a bias potential only edge states are layer polarized while the bulk states are not, and the layer-polarization degree (LPD) of the unbiased edge states increases with increasing magnetic field. However, in the presence of a bias potential both the edge and bulk states are layer polarized, and the LPD of the bulk (edge) states depends strongly (weakly) on the interplay of the bias potential and the interlayer coupling. At high magnetic fields, applying a bias potential renders the bulk electrons in a BLP QD to be mainly distributed over the top or bottom layer, resulting in layer-polarized bulk Landau levels (LLs). In the presence of a large bias potential that can drive a semiconductor-to-semimetal transition in BLP, these bulk LLs exhibit different magnetic-field dependences, i.e., the zeroth LLs exhibit a linearlike dependence on the magnetic field while the other LLs exhibit a square-root-like dependence.
Address
Corporate Author Thesis
Publisher American Physical Society Place of Publication New York, N.Y Editor
Language Wos 000412699800005 Publication Date 2017-10-10
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2469-9969; 2469-9950 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.836 Times cited 28 Open Access
Notes ; This work was financially supported by the Flemish Science Foundation (FWO-Vl), the National Natural Science Foundation of China (Grant No. 11574319), and the Chinese Academy of Sciences. ; Approved Most recent IF: 3.836
Call Number UA @ lucian @ c:irua:146686 Serial 4782
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