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Author (down) Mirzakhani, M.; Zarenia, M.; Vasilopoulos, P.; Ketabi, S.A.; Peeters, F.M. url  doi
openurl 
  Title Landau levels in biased graphene structures with monolayer-bilayer interfaces Type A1 Journal article
  Year 2017 Publication Physical review B Abbreviated Journal Phys Rev B  
  Volume 96 Issue 12 Pages 125430  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract The electron energy spectrum in monolayer-bilayer-monolayer and in bilayer-monolayer-bilayer graphene structures is investigated and the effects of a perpendicular magnetic field and electric bias are studied. Different types of monolayer-bilayer interfaces are considered as zigzag (ZZ) or armchair (AC) junctions which modify considerably the bulk Landau levels (LLs) when the spectra are plotted as a function of the center coordinate of the cyclotron orbit. Far away from the two interfaces, one obtains the well-known LLs for extended monolayer or bilayer graphene. The LL structure changes significantly at the two interfaces or junctions where the valley degeneracy is lifted for both types of junctions, especially when the distance between them is approximately equal to the magnetic length. Varying the nonuniform bias and the width of this junction-to-junction region in either structure strongly influence the resulting spectra. Significant differences exist between ZZ and AC junctions in both structures. The densities of states (DOSs) for unbiased structures are symmetric in energy whereas those for biased structures are asymmetric. An external bias creates interface LLs in the gaps between the LLs of the unbiased system in which the DOS can be quite small. Such a pattern of LLs can be probed by scanning tunneling microscopy.  
  Address  
  Corporate Author Thesis  
  Publisher American Physical Society Place of Publication New York, N.Y Editor  
  Language Wos 000411321800003 Publication Date 2017-09-21  
  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 6 Open Access  
  Notes ; This work was supported by the BOF-UA (Bijzonder Onderzoeks Fonds), the Canadian NSERC through Grant No. OGP0121756 (P.V.), and the Methusalem Program of the Flemish Government. ; Approved Most recent IF: 3.836  
  Call Number UA @ lucian @ c:irua:146746 Serial 4787  
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Author (down) Mirzakhani, M.; Zarenia, M.; Ketabi, S.A.; da Costa, D.R.; Peeters, F.M. url  doi
openurl 
  Title Energy levels of hybrid monolayer-bilayer graphene quantum dots Type A1 Journal article
  Year 2016 Publication Physical review B Abbreviated Journal Phys Rev B  
  Volume 93 Issue 93 Pages 165410  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract Often real samples of graphene consist of islands of both monolayer and bilayer graphene. Bound states in such hybrid quantum dots are investigated for (i) a circular single-layer graphene quantum dot surrounded by an infinite bilayer graphene sheet and (ii) a circular bilayer graphene quantum dot surrounded by an infinite single-layer graphene. Using the continuum model and applying zigzag boundary conditions at the single-layer-bilayer graphene interface, we obtain analytical results for the energy levels and the corresponding wave spinors. Their dependence on perpendicular magnetic and electric fields are studied for both types of quantum dots. The energy levels exhibit characteristics of interface states, and we find anticrossings and closing of the energy gap in the presence of a bias potential.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000373572700004 Publication Date 2016-04-09  
  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 26 Open Access  
  Notes ; This work was supported by the Fonds Wetenschappelijk Onderzoek (FWO)-CNPq project between Flanders and Brazil and the Brazilian Science Without Borders program. ; Approved Most recent IF: 3.836  
  Call Number UA @ lucian @ c:irua:133261 Serial 4174  
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Author (down) Mirzakhani, M.; Zarenia, M.; da Costa, D.R.; Ketabi, S.A.; Peeters, F.M. url  doi
openurl 
  Title Energy levels of ABC-stacked trilayer graphene quantum dots with infinite-mass boundary conditions Type A1 Journal article
  Year 2016 Publication Physical review B Abbreviated Journal Phys Rev B  
  Volume 94 Issue 94 Pages 165423  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract Using the continuum model, we investigate the confined states and the corresponding wave functions of ABC-stacked trilayer graphene (TLG) quantum dots (QDs). First, a general infinite-mass boundary condition is derived and applied to calculate the electron and hole energy levels of a circular QD in both the absence and presence of a perpendicular magnetic field. Our analytical results for the energy spectra agree with those obtained by using the tight-binding model, where a TLG QD is surrounded by a staggered potential. Our findings show that (i) the energy spectrum exhibits intervalley symmetry E-K(e)(m) = -E-K'(h)(m) for the electron (e) and hole (h) states, where m is the angular momentum quantum number, (ii) the zero-energy Landau level (LL) is formed by the magnetic states with m <= 0 for both Dirac valleys, that is different from monolayer and bilayer graphene QD with infinite-mass potential in which only one of the cones contributes, and (iii) groups of three quantum Hall edge states in the tight-binding magnetic spectrum approach the zero LL, which results from the layer symmetry in TLG QDs.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000386168000011 Publication Date 2016-10-19  
  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 was supported by the Flemish Science Foundation (FWO-Vl), the Brazilian Council for Research (CNPq), the Science without Borders program, PRONEX/FUNCAP, and CAPES foundation. ; Approved Most recent IF: 3.836  
  Call Number UA @ lucian @ c:irua:138174 Serial 4353  
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Author (down) Mirzakhani, M.; Peeters, F.M.; Zarenia, M. url  doi
openurl 
  Title Circular quantum dots in twisted bilayer graphene Type A1 Journal article
  Year 2020 Publication Physical Review B Abbreviated Journal Phys Rev B  
  Volume 101 Issue 7 Pages 075413  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract Within a tight-binding approach, we investigate the effect of twisting angle on the energy levels of circular bilayer graphene (BLG) quantum dots (QDs) in both the absence and presence of a perpendicular magnetic field. The QDs are defined by an infinite-mass potential, so that the specific edge effects are not present. In the absence of magnetic field (or when the magnetic length is larger than the moire length), we show that the low-energy states in twisted BLG QDs are completely affected by the formation of moire patterns, with a strong localization at AA-stacked regions. When magnetic field increases, the energy gap of an untwisted BLG QD closes with the edge states, localized at the boundaries between the AA- and AB-stacked spots in a twisted BLG QD. Our observation of the spatial localization of the electrons in twisted BLG QDs can be experimentally probed by low-bias scanning tunneling microscopy measurements.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000512772200004 Publication Date 2020-02-13  
  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 19 Open Access  
  Notes ; We gratefully acknowledge discussions with I. Snyman. M.Z. acknowledges support from the U.S. Department of Energy (Office of Science) under Grant No. DE-FG0205ER46203. ; Approved Most recent IF: 3.7; 2020 IF: 3.836  
  Call Number UA @ admin @ c:irua:166493 Serial 6470  
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Author (down) Mirzakhani, M.; da Costa, D.R.; Peeters, F.M. url  doi
openurl 
  Title Isolated and hybrid bilayer graphene quantum rings Type A1 Journal article
  Year 2022 Publication Physical review B Abbreviated Journal Phys Rev B  
  Volume 105 Issue 11 Pages 115430-11  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract Using the continuum model, we investigate the electronic properties of two types of bilayer graphene (BLG) quantum ring (QR) geometries: (i) An isolated BLG QR and (ii) a monolayer graphene (MLG) with a QR put on top of an infinite graphene sheet (hybrid BLG QR). Solving the Dirac-Weyl equation in the presence of a perpendicular magnetic field and applying the infinite mass boundary condition at the ring boundaries, we obtain analytical results for the energy levels and corresponding wave spinors for both structures. In the case of isolated BLG QR, we observe a sizable and magnetically tunable band gap which agrees with the tight-binding transport simulations. Our analytical results also show the intervalley symmetry EeK (m) = ???EK??? h (m) between the electron (e) and the hole (h) states (m is the angular momentum quantum number) for the energy spectrum of the isolated BLG QR. The presence of interface boundary in a hybrid BLG QR modifies drastically the energy levels as compared with that of an isolated BLG QR. Its energy levels are tunable from MLG dot to isolated BLG QR and to MLG Landau energy levels as the magnetic field is varied. Our predictions can be verified experimentally using different techniques such as by magnetotransport measurements.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000801209300006 Publication Date 2022-03-28  
  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 4 Open Access OpenAccess  
  Notes Approved Most recent IF: 3.7  
  Call Number UA @ admin @ c:irua:188703 Serial 7175  
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Author (down) Miranda, L.P.; Milovanović, S.P.; Filho, R.N.C.; Peeters, F.M. url  doi
openurl 
  Title Hall and bend resistance of a phosphorene Hall bar Type A1 Journal article
  Year 2021 Publication Physical Review B Abbreviated Journal Phys Rev B  
  Volume 104 Issue 3 Pages 035401  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract The dependence of the Hall and bend resistances on a perpendicular magnetic field and on vacancy defects in a four-terminal phosphorene single layer Hall bar is investigated. A tight-binding model in combination with the Landauer-Buttiker formalism is used to calculate the energy spectrum, the lead-to-lead transmissions, and the Hall and bend resistances of the system. It is shown that the terminals with zigzag edge orientation are responsible for the absence of quantized plateaus in the Hall resistance and peaks in the longitudinal resistance. A negative bend resistance in the ballistic regime is found due to the presence of high- and low-energy transport modes in the armchair and zigzag terminals, respectively. The system density of states, with single vacancy defects, shows that the presence of in-gap states is proportional to the number of vacancies. Quantized plateaus in the Hall resistance are only formed in a sufficiently clean system. The effects of different kinds of vacancies where the plateaus are destroyed and a diffusive regime appears in the bend resistance are investigated.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000669002000003 Publication Date 2021-07-01  
  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 2 Open Access OpenAccess  
  Notes Approved Most recent IF: 3.836  
  Call Number UA @ admin @ c:irua:179704 Serial 6997  
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Author (down) Milton Pereira, J.; Peeters, F.M.; Vasilopoulos, P. url  doi
openurl 
  Title Landau levels and oscillator strength in a biased bilayer of graphene Type A1 Journal article
  Year 2007 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B  
  Volume 76 Issue 11 Pages 115419,1-8  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Lancaster, Pa Editor  
  Language Wos 000249786400110 Publication Date 2007-09-14  
  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 91 Open Access  
  Notes Approved Most recent IF: 3.836; 2007 IF: 3.172  
  Call Number UA @ lucian @ c:irua:65694 Serial 1772  
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Author (down) Milton Pereira, J.; Peeters, F.M.; Vasilopoulos, P. url  doi
openurl 
  Title Magnetic interface states in graphene-based quantum wires Type A1 Journal article
  Year 2007 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B  
  Volume 75 Issue 12 Pages 125433,1-7  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Lancaster, Pa Editor  
  Language Wos 000245330200110 Publication Date 2007-03-30  
  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 35 Open Access  
  Notes Approved Most recent IF: 3.836; 2007 IF: 3.172  
  Call Number UA @ lucian @ c:irua:64295 Serial 1882  
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Author (down) Milton Pereira, J.; Mlinar, V.; Peeters, F.M.; Vasilopoulos, P. url  doi
openurl 
  Title Confined states and direction-dependent transmission in graphene quantum wells Type A1 Journal article
  Year 2006 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B  
  Volume 74 Issue 4 Pages 045424,1-5  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Lancaster, Pa Editor  
  Language Wos 000239426800116 Publication Date 2006-07-25  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1098-0121;1550-235X; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.836 Times cited 212 Open Access  
  Notes Approved Most recent IF: 3.836; 2006 IF: 3.107  
  Call Number UA @ lucian @ c:irua:60091 Serial 484  
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Author (down) 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.  
  Address  
  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 Edition  
  ISSN 2469-9969; 2469-9950 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.7 Times cited 27 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 (down) Milošević, M.V.; Yampolskii, S.V.; Peeters, F.M. doi  openurl
  Title Magnetic pinning of vortices in a superconducting film: the (anti)vortex-magnetic dipole interaction energy in the London approximation Type A1 Journal article
  Year 2002 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B  
  Volume 66 Issue Pages 174519,1-13  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Lancaster, Pa Editor  
  Language Wos 000179611700103 Publication Date 2002-11-26  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0163-1829;1095-3795; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.836 Times cited 76 Open Access  
  Notes Approved Most recent IF: 3.836; 2002 IF: NA  
  Call Number UA @ lucian @ c:irua:44982 Serial 1887  
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Author (down) Milošević, M.V.; Yampolskii, S.V.; Peeters, F.M. doi  openurl
  Title Vortex structure of thin mesoscopic disks in the presence of an inhomogeneous magnetic field Type A1 Journal article
  Year 2002 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B  
  Volume 66 Issue Pages 024515,1-19  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Lancaster, Pa Editor  
  Language Wos 000177338400110 Publication Date 2002-07-28  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0163-1829;1095-3795; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.836 Times cited 54 Open Access  
  Notes Approved Most recent IF: 3.836; 2002 IF: NA  
  Call Number UA @ lucian @ c:irua:44981 Serial 3895  
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Author (down) Milošević, M.V.; Peeters, F.M. url  doi
openurl 
  Title Interaction between a superconducting vortex and an out-of-plane magnetized ferromagnetic disk: influence of the magnet geometry Type A1 Journal article
  Year 2003 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B  
  Volume 68 Issue Pages 094510,1-12  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Lancaster, Pa Editor  
  Language Wos 000185717600091 Publication Date 2003-09-18  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0163-1829;1095-3795; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.836 Times cited 55 Open Access  
  Notes Approved Most recent IF: 3.836; 2003 IF: NA  
  Call Number UA @ lucian @ c:irua:44985 Serial 1681  
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Author (down) Milošević, M.V.; Peeters, F.M. doi  openurl
  Title Superconducting Wigner vortex molecule near a magnetic disk Type A1 Journal article
  Year 2003 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B  
  Volume 68 Issue Pages 024509,1-4  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Lancaster, Pa Editor  
  Language Wos 000185229500079 Publication Date 2003-07-19  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0163-1829;1095-3795; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.836 Times cited 69 Open Access  
  Notes Approved Most recent IF: 3.836; 2003 IF: NA  
  Call Number UA @ lucian @ c:irua:44983 Serial 3370  
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Author (down) Milošević, M.V.; Peeters, F.M. url  doi
openurl 
  Title Vortex pinning in a superconducting film due to in-plane magnetized ferromagnets of different shapes: th London approximation Type A1 Journal article
  Year 2004 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B  
  Volume 69 Issue Pages 104522,1-10  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Lancaster, Pa Editor  
  Language Wos 000220813500094 Publication Date 2004-03-25  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1098-0121;1550-235X; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.836 Times cited 36 Open Access  
  Notes Approved Most recent IF: 3.836; 2004 IF: 3.075  
  Call Number UA @ lucian @ c:irua:44986 Serial 3880  
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Author (down) Milošević, M.V.; Berdiyorov, G.R.; Peeters, F.M. url  doi
openurl 
  Title Stabilized vortex-antivortex molecules in a superconducting microdisk with a magnetic nanodot on top Type A1 Journal article
  Year 2007 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B  
  Volume 75 Issue 5 Pages 052502,1-4  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Lancaster, Pa Editor  
  Language Wos 000244532600020 Publication Date 2007-03-01  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1098-0121;1550-235X; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.836 Times cited 15 Open Access  
  Notes Approved Most recent IF: 3.836; 2007 IF: 3.172  
  Call Number UA @ lucian @ c:irua:63790 Serial 3141  
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Author (down) Milants, K.; Hendrickx, P.; Verheyden, J.; Barancira, T.; Deweerd, W.; Pattyn, H.; Bukshpan, S.; Vermeiren, F.; Van Tendeloo, G. openurl 
  Title 133Xe(Cs) Mössbauer measurements on Ar, Ne, Kr, Xe, Rb, and Cs inclusions in W and Mo Type A1 Journal article
  Year 1997 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B  
  Volume 55 Issue 5 Pages 2831-2839  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)  
  Abstract  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Lancaster, Pa Editor  
  Language Wos A1997WG88600034 Publication Date 0000-00-00  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1098-0121; 0163-1829 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.836 Times cited 2 Open Access  
  Notes Approved Most recent IF: 3.836; 1997 IF: NA  
  Call Number UA @ lucian @ c:irua:21422 Serial 3512  
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Author (down) Mijin, S.D.; Baum, A.; Bekaert, J.; Solajic, A.; Pesic, J.; Liu, Y.; He, G.; Milošević, M.V.; Petrovic, C.; Popovic, Z., V; Hackl, R.; Lazarevic, N. url  doi
openurl 
  Title Probing charge density wave phases and the Mott transition in 1T-TaS₂I by inelastic light scattering Type A1 Journal article
  Year 2021 Publication Physical Review B Abbreviated Journal Phys Rev B  
  Volume 103 Issue 24 Pages 245133  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract We present a polarization-resolved, high-resolution Raman scattering study of the three consecutive charge density wave (CDW) regimes in 1T-TaS2 single crystals, supported by ab initio calculations. Our analysis of the spectra within the low-temperature commensurate (C-CDW) regime shows P (3) over bar symmetry of the system, thus excluding the previously proposed triclinic stacking of the “star-of-David” structure, and promoting trigonal or hexagonal stacking instead. The spectra of the high-temperature incommensurate (IC-CDW) phase directly project the phonon density of states due to the breaking of the translational invariance, supplemented by sizable electron-phonon coupling. Between 200 and 352 K, our Raman spectra show contributions from both the IC-CDW and the C-CDW phases, indicating their coexistence in the so-called nearly commensurate (NC-CDW) phase. The temperature dependence of the symmetry-resolved Raman conductivity indicates the stepwise reduction of the density of states in the CDW phases, followed by a Mott transition within the C-CDW phase. We determine the size of the Mott gap to be Omega(gap) approximate to 170-190 meV, and track its temperature dependence.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000664450500002 Publication Date 2021-06-22  
  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 4 Open Access OpenAccess  
  Notes Approved Most recent IF: 3.836  
  Call Number UA @ admin @ c:irua:179664 Serial 7015  
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Author (down) Michotte, S.; Mátéfi-Tempfli, S.; Piraux, L.; Vodolazov, D.Y.; Peeters, F.M. url  doi
openurl 
  Title Condition for the occurrence of phase slip centers in superconducting nanowires under applied current or voltage Type A1 Journal article
  Year 2004 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B  
  Volume 69 Issue Pages 094512,1-12  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Lancaster, Pa Editor  
  Language Wos 000220812800111 Publication Date 2004-03-18  
  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 61 Open Access  
  Notes Approved Most recent IF: 3.836; 2004 IF: 3.075  
  Call Number UA @ lucian @ c:irua:69383 Serial 475  
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Author (down) Michel, K.H.; Verberck, B. url  doi
openurl 
  Title Phonon dispersions and piezoelectricity in bulk and multilayers of hexagonal boron nitride Type A1 Journal article
  Year 2011 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B  
  Volume 83 Issue 11 Pages 115328-115328,14  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract A unified theory of phonon dispersions and piezoelectricity in bulk and multilayers of hexagonal boron nitride (h-BN) is derived. The dynamical matrix is calculated on the basis of an empirical force constant model of intralayer valence and interlayer van der Waals interactions. Coulomb interactions are calculated by Ewalds method, adapted for the three-dimensional (3D) and the multilayer case. The deformation of the ionic charge distribution with long-wave lattice displacements is taken into account. Special attention is devoted to the nonanalytic long-range Coulomb contribution to the dynamical matrix which is different for the 3D crystal and the multilayer case. Consequently there is a splitting of the transverse optical (TO) and longitudinal optical (LO) phonon branches of E1u symmetry and a discontinuity of the A2u branch at the Γ point in 3D h-BN. No such splitting and discontinuity at Γ are present in multilayer crystals with a finite number N of layers. There a diverging bundle of N overbending optical phonon branches emerges from Γ. Borns long-wave theory is applied and extended for the study of piezoelectricity in layered crystals. While 3D h-BN and h-BN multilayers with an even number of layers (symmetry D6h) are not piezoelectric, multilayers with an uneven number of Nu layers (symmetry D3h) are piezoelectric; the piezoelectric coefficient e1,11 is inversely proportional to Nu.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000288783700005 Publication Date 2011-03-24  
  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 82 Open Access  
  Notes ; Discussions with G. Heger, B. Partoens, and F. M. Peeters are gratefully acknowledged. This work has been supported by the Flemish Science Foundation (FWO-V1) and the Bijzonder Onderzoeksfonds, Universiteit Antwerpen (BOF-UA). ; Approved Most recent IF: 3.836; 2011 IF: 3.691  
  Call Number UA @ lucian @ c:irua:89602 Serial 2603  
Permanent link to this record
 

 
Author (down) Michel, K.H.; Verberck, B. url  doi
openurl 
  Title Theory of elastic and piezoelectric effects in two-dimensional hexagonal boron nitride Type A1 Journal article
  Year 2009 Publication Physical review : B : solid state Abbreviated Journal Phys Rev B  
  Volume 80 Issue 22 Pages 224301,1-224301,10  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract Starting from an empirical force constant model of valence interactions and calculating by Ewalds method the ion-ion force constants, we derive the dynamical matrix for a monolayer crystal of hexagonal boron nitride (h-BN). The phonon dispersion relations are calculated. The interplay between valence and Coulomb forces is discussed. It is shown by analytical methods that the longitudinal and the transverse optical (LO and TO) phonon branches for in-plane motion are degenerate at the Γ point of the Brillouin zone. Away from Γ, the LO branch exhibits pronounced overbending. It is found that the nonanalytic Coulomb contribution to the dynamical matrix causes a linear increase of the LO branch with increasing wave vector starting at Γ. This effect is general for two-dimensional (2D) ionic crystals. Performing a long-wavelength expansion of the dynamical matrix, we use Borns perturbation method to calculate the elastic constants (tension coefficients). Since the crystal is noncentrosymmetric, internal displacements due to relative shifts between the two sublattices (B and N) contribute to the elastic constants. These internal displacements are responsible for piezoelectric and dielectric phenomena. The piezoelectric stress constant and the dielectric susceptibility of 2D h-BN are calculated.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Lancaster, Pa Editor  
  Language Wos 000273228500045 Publication Date 2009-12-21  
  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 96 Open Access  
  Notes Approved Most recent IF: 3.836; 2009 IF: 3.475  
  Call Number UA @ lucian @ c:irua:80576 Serial 3616  
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Author (down) Michel, K.H.; Verberck, B. url  doi
openurl 
  Title Theory of rigid-plane phonon modes in layered crystals Type A1 Journal article
  Year 2012 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B  
  Volume 85 Issue 9 Pages 094303-094303,11  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract The lattice dynamics of low-frequency rigid-plane modes in metallic (graphene multilayers, GML) and in insulating (hexagonal boron-nitride multilayers, BNML) layered crystals is investigated. The frequencies of shearing and compression (stretching) modes depend on the layer number N and are presented in the form of fan diagrams. The results for GML and BNML are very similar. In both cases, only the interactions (van der Waals and Coulomb) between nearest-neighbor planes are effective, while the interactions between more distant planes are screened. A comparison with recent Raman scattering results on low-frequency shear modes in GML [Tan et al., Nat. Mater., in press, doi: 10.1038/nmat3245, (2012)] is made. Relations with the low-lying rigid-plane phonon dispersions in the bulk materials are established. Master curves, which connect the fan diagram frequencies for any given N, are derived. Static and dynamic thermal correlation functions for rigid-layer shear and compression modes are calculated. The results might be of use for the interpretation of friction force experiments on multilayer crystals.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000301646000006 Publication Date 2012-03-19  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1098-0121;1550-235X; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.836 Times cited 38 Open Access  
  Notes ; The authors are indebted to J. Maultzsch for bringing Ref. 20 to their attention. They thank D. Lamoen, F.M. Peeters, B. Trauzettel, and C. Van Haesendonck for useful discussions. This work has been financially supported by the Research Foundation Flanders (FWO). ; Approved Most recent IF: 3.836; 2012 IF: 3.767  
  Call Number UA @ lucian @ c:irua:97787 Serial 3619  
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Author (down) Michel, K.H.; Verberck, B. url  doi
openurl 
  Title Theory of the evolution of phonon spectra and elastic constants from graphene to graphite Type A1 Journal article
  Year 2008 Publication Physical review : B : solid state Abbreviated Journal Phys Rev B  
  Volume 78 Issue 8 Pages 085424,1-085424,17  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract We present a unified theory of the phonon dispersions and elastic properties of graphene, graphite, and graphene multilayer systems. Starting from a fifth-nearest-neighbor force-constant model derived from full in-plane phonon dispersions of graphite [Mohr et al., Phys. Rev. B 76, 035439 (2007)], we use Born's long-wave method to calculate the tension and bending coefficients of graphene. Extending the model by interplanar interactions, we study the phonon dispersions and the elastic constants of graphite, and the phonon spectra of graphene multilayers. We find that the inner displacement terms due to sublattice shifts between inequivalent C atoms are quantitatively important in determining the elastomechanical properties of graphene and of graphite. The overall agreement between theory and experiment is very satisfactory. We investigate the evolution from graphene to graphite by studying the increase in the rigid plane optical mode as a function of the number of layers N. At N=10 the graphite value B2g1127 cm−1 is attained within a few percent.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Lancaster, Pa Editor  
  Language Wos 000259406900106 Publication Date 2008-08-21  
  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 72 Open Access  
  Notes Approved Most recent IF: 3.836; 2008 IF: 3.322  
  Call Number UA @ lucian @ c:irua:76527 Serial 3622  
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Author (down) Michel, K.H.; Scuracchio, P.; Peeters, F.M. url  doi
openurl 
  Title Sound waves and flexural mode dynamics in two-dimensional crystals Type A1 Journal article
  Year 2017 Publication Physical review B Abbreviated Journal Phys Rev B  
  Volume 96 Issue 9 Pages 094302  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract Starting from a Hamiltonian with anharmonic coupling between in-plane acoustic displacements and outof-plane (flexural) modes, we derived coupled equations of motion for in-plane displacements correlations and flexural mode density fluctuations. Linear response theory and time-dependent thermal Green's functions techniques are applied in order to obtain different response functions. As external perturbations we allow for stresses and thermal heat sources. The displacement correlations are described by a Dyson equation where the flexural density distribution enters as an additional perturbation. The flexural density distribution satisfies a kinetic equation where the in-plane lattice displacements act as a perturbation. In the hydrodynamic limit this system of coupled equations is at the basis of a unified description of elastic and thermal phenomena, such as isothermal versus adiabatic sound motion and thermal conductivity versus second sound. The general theory is formulated in view of application to graphene, two-dimensional h-BN, and 2H-transition metal dichalcogenides and oxides.  
  Address  
  Corporate Author Thesis  
  Publisher American Physical Society Place of Publication New York, N.Y Editor  
  Language Wos 000409246200003 Publication Date 2017-09-05  
  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 supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem program. ; Approved Most recent IF: 3.836  
  Call Number UA @ lucian @ c:irua:145630 Serial 4751  
Permanent link to this record
 

 
Author (down) Michel, K.H.; Costamagna; Peeters, F.M. url  doi
openurl 
  Title Theory of anharmonic phonons in two-dimensional crystals Type A1 Journal article
  Year 2015 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B  
  Volume 91 Issue 91 Pages 134302  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract Anharmonic effects in an atomic monolayer thin crystal with honeycomb lattice structure are investigated by analytical and numerical lattice dynamical methods. Starting from a semiempirical model for anharmonic couplings of third and fourth orders, we study the in-plane and out-of-plane (flexural) mode components of the generalized wave vector dependent Gruneisen parameters, the thermal tension and the thermal expansion coefficients as a function of temperature and crystal size. From the resonances of the displacement-displacement correlation functions, we obtain the renormalization and decay rate of in-plane and flexural phonons as a function of temperature, wave vector, and crystal size in the classical and in the quantum regime. Quantitative results are presented for graphene. There, we find that the transition temperature T-alpha from negative to positive thermal expansion is lowered with smaller system size. Renormalization of the flexural mode has the opposite effect and leads to values of T-alpha approximate to 300 K for systems of macroscopic size. Extensive numerical analysis throughout the Brillouin zone explores various decay and scattering channels. The relative importance of normal and umklapp processes is investigated. The work is complementary to crystalline membrane theory and computational studies of anharmonic effects in two-dimensional crystals.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Lancaster, Pa Editor  
  Language Wos 000353031000001 Publication Date 2015-04-17  
  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 38 Open Access  
  Notes ; We thank B. Verberck, D. Lamoen, and A. Dobry for useful comments. We acknowledge funding from the FWO (Belgium)-MINCyT (Argentina) collaborative research project. This work is supported by the EuroGRAPHENE project CONGRAN. ; Approved Most recent IF: 3.836; 2015 IF: 3.736  
  Call Number UA @ lucian @ c:irua:132512 Serial 4263  
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Author (down) Michel, K.H.; Çakir, D.; Sevik, C.; Peeters, F.M. url  doi
openurl 
  Title Piezoelectricity in two-dimensional materials : comparative study between lattice dynamics and ab initio calculations Type A1 Journal article
  Year 2017 Publication Physical review B Abbreviated Journal Phys Rev B  
  Volume 95 Issue 95 Pages 125415  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract The elastic constant C-11 and piezoelectric stress constant e(1),(11) of two-dimensional (2D) dielectric materials comprising h-BN, 2H-MoS2, and other transition-metal dichalcogenides and dioxides are calculated using lattice dynamical theory. The results are compared with corresponding quantities obtained with ab initio calculations. We identify the difference between clamped-ion and relaxed-ion contributions with the dependence on inner strains which are due to the relative displacements of the ions in the unit cell. Lattice dynamics allows us to express the inner-strain contributions in terms of microscopic quantities such as effective ionic charges and optoacoustical couplings, which allows us to clarify differences in the piezoelectric behavior between h-BN and MoS2. Trends in the different microscopic quantities as functions of atomic composition are discussed.  
  Address  
  Corporate Author Thesis  
  Publisher American Physical Society Place of Publication New York, N.Y Editor  
  Language Wos 000396013400005 Publication Date 2017-03-11  
  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 29 Open Access  
  Notes ; The authors acknowledge useful discussions with L. Wirtz and A. Molina-Sanchez. This work was supported by the Methusalem program and the Fonds voor Wetenschappelijk Onderzoek-Vlaanderen. Computational resources were provided by HPC infrastructure of the University of Antwerp (CalcUA), a division of the Flemish Supercomputer Center (VSC), which is funded by the Hercules foundation. ; Approved Most recent IF: 3.836  
  Call Number UA @ lucian @ c:irua:142444 Serial 4603  
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Author (down) Menezes, R.M.; Neto, J.F.S.; de Souza Silva, C.C.; Milošević, M.V. url  doi
openurl 
  Title Manipulation of magnetic skyrmions by superconducting vortices in ferromagnet-superconductor heterostructures Type A1 Journal article
  Year 2019 Publication Physical review B Abbreviated Journal Phys Rev B  
  Volume 100 Issue 1 Pages 014431  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract Dynamics of magnetic skyrmions in hybrid ferromagnetic films harbors interesting physical phenomena and holds promise for technological applications. In this work, we discuss the behavior of magnetic skyrmions when coupled to superconducting vortices in a ferromagnet-superconductor heterostructure. We use numerical simulations and analytic arguments within London and Thiele formalisms to reveal broader possibilities for manipulating the skyrmion-vortex dynamic correlations in the hybrid system, that are not possible in its separated constituents. We explore the thresholds of particular dynamic phases, and quantify the phase diagram as a function of the relevant material parameters, applied current, and induced magnetic torques. Finally, we demonstrate the broad and precise tunability of the skyrmion Hall angle in the presence of vortices, with respect to currents applied to either or both the superconductor and the ferromagnet within the heterostructure.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000477883500004 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 17 Open Access  
  Notes ; This work was supported by the Research Foundation – Flanders (FWO-Vlaanderen) and Brazilian Agencies Fundacao de Amparo a Ciencia e Tecnologia do Estado de Pernambuco (FACEPE, under Grant No. APQ-0198-1.05/14), Coordenacao de Aperfeicoamento de Pessoal de Nivel Superior (CAPES), and Conselho Nacional de Desenvolvimento Cientifico e Tecnologico (CNPq). ; Approved Most recent IF: 3.836  
  Call Number UA @ admin @ c:irua:161890 Serial 5421  
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Author (down) Menezes, R.M.; Mulkers, J.; de Souza Silva, C.C.; Milošević, M.V. url  doi
openurl 
  Title 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 (down) Menezes, R.M.; de Souza Silva, C.C.; Milošević, M.V. url  doi
openurl 
  Title Spin textures in chiral magnetic monolayers with suppressed nearest-neighbor exchange Type A1 Journal article
  Year 2020 Publication Physical Review B Abbreviated Journal Phys Rev B  
  Volume 101 Issue 21 Pages 214429-9  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract High tunability of two-dimensional magnetic materials (by strain, gating, heterostructuring, or otherwise) provides unique conditions for studying versatile magnetic properties and controlling emergent magnetic phases. Expanding the scope of achievable magnetic phenomena in such materials is important for both fundamental and technological advances. Here we perform atomistic spin-dynamics simulations to explore the (chiral) magnetic phases of atomic monolayers in the limit of suppressed first-neighbors exchange interaction. We report the rich phase diagram of exotic magnetic configurations, obtained for both square and honeycomb lattice symmetries, comprising coexistence of ferromagnetic and antiferromagnetic spin cycloids, as well as multiple types of magnetic skyrmions. We perform a minimum-energy path analysis for the skyrmion collapse to evaluate the stability of such topological objects and reveal that magnetic monolayers could be good candidates to host the antiferromagnetic skyrmions that are experimentally evasive to date.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000540910100002 Publication Date 2020-06-18  
  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; WoS citing articles  
  Impact Factor 3.7 Times cited 1 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: 3.7; 2020 IF: 3.836  
  Call Number UA @ admin @ c:irua:170176 Serial 6610  
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Author (down) Mees, M.J.; Pourtois, G.; Neyts, E.C.; Thijsse, B.J.; Stesmans, A. url  doi
openurl 
  Title Uniform-acceptance force-bias Monte Carlo method with time scale to study solid-state diffusion Type A1 Journal article
  Year 2012 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B  
  Volume 85 Issue 13 Pages 134301-134301,9  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract Monte Carlo (MC) methods have a long-standing history as partners of molecular dynamics (MD) to simulate the evolution of materials at the atomic scale. Among these techniques, the uniform-acceptance force-bias Monte Carlo (UFMC) method [ G. Dereli Mol. Simul. 8 351 (1992)] has recently attracted attention [ M. Timonova et al. Phys. Rev. B 81 144107 (2010)] thanks to its apparent capacity of being able to simulate physical processes in a reduced number of iterations compared to classical MD methods. The origin of this efficiency remains, however, unclear. In this work we derive a UFMC method starting from basic thermodynamic principles, which leads to an intuitive and unambiguous formalism. The approach includes a statistically relevant time step per Monte Carlo iteration, showing a significant speed-up compared to MD simulations. This time-stamped force-bias Monte Carlo (tfMC) formalism is tested on both simple one-dimensional and three-dimensional systems. Both test-cases give excellent results in agreement with analytical solutions and literature reports. The inclusion of a time scale, the simplicity of the method, and the enhancement of the time step compared to classical MD methods make this method very appealing for studying the dynamics of many-particle systems.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000302290500001 Publication Date 2012-04-03  
  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 31 Open Access  
  Notes Approved Most recent IF: 3.836; 2012 IF: 3.767  
  Call Number UA @ lucian @ c:irua:97160 Serial 3809  
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