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Author Juneja, R.; Thebaud, S.; Pandey, T.; Polanco, C.A.; Moseley, D.H.; Manley, M.E.; Cheng, Y.Q.; Winn, B.; Abernathy, D.L.; Hermann, R.P.; Lindsay, L. url  doi
openurl 
  Title Quasiparticle twist dynamics in non-symmorphic materials Type A1 Journal article
  Year 2021 Publication Materials Today Physics Abbreviated Journal  
  Volume 21 Issue Pages 100548  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract Quasiparticle physics underlies our understanding of the microscopic dynamical behaviors of materials that govern a vast array of properties, including structural stability, excited states and interactions, dynamical structure factors, and electron and phonon conductivities. Thus, understanding band structures and quasiparticle interactions is foundational to the study of condensed matter. Here we advance a 'twist' dynamical description of quasiparticles (including phonons and Bloch electrons) in nonsymmorphic chiral and achiral materials. Such materials often have structural complexity, strong thermal resistance, and efficient thermoelectric performance for waste heat capture and clean refrigeration technologies. The twist dynamics presented here provides a novel perspective of quasiparticle behaviors in such complex materials, in particular highlighting how non-symmorphic symmetries determine band crossings and anti-crossings, topological behaviors, quasiparticle interactions that govern transport, and observables in scattering experiments. We provide specific context via neutron scattering measurements and first-principles calculations of phonons and electrons in chiral tellurium dioxide. Building twist symmetries into the quasiparticle dynamics of non-symmorphic materials offers intuition into quasi particle behaviors, materials properties, and guides improved experimental designs to probe them. More specifically, insights into the phonon and electron quasiparticle physics presented here will enable materials design strategies to control interactions and transport for enhanced thermoelectric and thermal management applications. (C) 2021 Published by Elsevier Ltd.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000708226400009 Publication Date 2021-09-30  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2542-5293 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor Times cited Open Access (up) OpenAccess  
  Notes Approved Most recent IF: NA  
  Call Number UA @ admin @ c:irua:184040 Serial 7016  
Permanent link to this record
 

 
Author Bafekry, A.; Shahrokhi, M.; Shafique, A.; Jappor, H.R.; Fadlallah, M.M.; Stampfl, C.; Ghergherehchi, M.; Mushtaq, M.; Feghhi, S.A.H.; Gogova, D. url  doi
openurl 
  Title Semiconducting chalcogenide alloys based on the (Ge, Sn, Pb) (S, Se, Te) formula with outstanding properties : a first-principles calculation study Type A1 Journal article
  Year 2021 Publication ACS Omega Abbreviated Journal  
  Volume 6 Issue 14 Pages 9433-9441  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract Very recently, a new class of the multicationic and -anionic entropy-stabilized chalcogenide alloys based on the (Ge, Sn, Pb) (S, Se, Te) formula has been successfully fabricated and characterized experimentally [Zihao Deng et al., Chem. Mater. 32, 6070 (2020)]. Motivated by the recent experiment, herein, we perform density functional theory-based first-principles calculations in order to investigate the structural, mechanical, electronic, optical, and thermoelectric properties. The calculations of the cohesive energy and elasticity parameters indicate that the alloy is stable. Also, the mechanical study shows that the alloy has a brittle nature. The GeSnPbSSeTe alloy is a semiconductor with a direct band gap of 0.4 eV (0.3 eV using spin-orbit coupling effect). The optical analysis illustrates that the first peak of Im(epsilon) for the GeSnPbSSeTe alloy along all polarization directions is located in the visible range of the spectrum which renders it a promising material for applications in optical and electronic devices. Interestingly, we find an optically anisotropic character of this system which is highly desirable for the design of polarization-sensitive photodetectors. We have accurately predicted the thermoelectric coefficients and have calculated a large power factor value of 3.7 x 10(11) W m(-1) K-2 s(-1) for p-type. The high p-type power factor is originated from the multiple valleys near the valence band maxima. The anisotropic results of the optical and transport properties are related to the specific tetragonal alloy unit cell.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000640649500012 Publication Date 2021-03-30  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2470-1343 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor Times cited Open Access (up) OpenAccess  
  Notes Approved Most recent IF: NA  
  Call Number UA @ admin @ c:irua:178395 Serial 7017  
Permanent link to this record
 

 
Author van Duijn, F.; Osca, J.; Sorée, B. url  doi
openurl 
  Title Skyrmion elongation, duplication, and rotation by spin-transfer torque under spatially varying spin current Type A1 Journal article
  Year 2021 Publication Physical Review B Abbreviated Journal Phys Rev B  
  Volume 104 Issue 9 Pages 094426  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract The effect of the spatially varying spin current on a skyrmion is numerically investigated. It is shown that an inhomogeneous current density induces an elongation of the skyrmion. This elongation can be controlled using current pulses of different strength and duration. Long current pulses lead to a splitting that forms two replicas of the initial skyrmion while for short pulses the elongated skyrmion relaxes back to its initial circular state through rotation in the MHz-GHz frequency range. The frequency is dependent on the strength of the damping coefficient.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000704236000002 Publication Date 2021-09-21  
  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 Open Access (up) OpenAccess  
  Notes Approved Most recent IF: 3.836  
  Call Number UA @ admin @ c:irua:182467 Serial 7018  
Permanent link to this record
 

 
Author Dong, H.M.; Tao, Z.H.; Duan, Y.F.; Li, L.L.; Huang, F.; Peeters, F.M. url  doi
openurl 
  Title Substrate dependent terahertz magneto-optical properties of monolayer WS2 Type A1 Journal article
  Year 2021 Publication Optics Letters Abbreviated Journal Opt Lett  
  Volume 46 Issue 19 Pages 4892-4895  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract Terahertz (THz) magneto-optical (MO) properties of monolayer (ML) tungsten disulfide (WS2), placed on different substrates and subjected to external magnetic fields, are studied using THz time-domain spectroscopy (TDS). We find that the THz MO conductivity exhibits a nearly linear response in a weak magnetic field, while a distinctly nonlinear/oscillating behavior is found in strong magnetic fields owing to strong substrate-induced random impurity scattering and interactions. The THz MO response of ML WS2 depends sensitively on the choice of the substrates, which we trace back to electronic localization and the impact of the substrates on the Landau level (LL) spectrum. Our results provide an in-depth understanding of the THz MO properties of ML WS2/substrate systems, especially the effect of substrates, which can be utilized to realize atomically thin THz MO nano-devices. (C) 2021 Optical Society of America  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000702746400048 Publication Date 2021-09-01  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0146-9592 ISBN Additional Links UA library record; WoS full record  
  Impact Factor 3.416 Times cited 1 Open Access (up) OpenAccess  
  Notes Approved Most recent IF: 3.416  
  Call Number UA @ admin @ c:irua:182526 Serial 7023  
Permanent link to this record
 

 
Author Lyu, Y.-Y.; Jiang, J.; Wang, Y.-L.; Xiao, Z.-L.; Dong, S.; Chen, Q.-H.; Milošević, M.V.; Wang, H.; Divan, R.; Pearson, J.E.; Wu, P.; Peeters, F.M.; Kwok, W.-K. url  doi
openurl 
  Title Superconducting diode effect via conformal-mapped nanoholes Type A1 Journal article
  Year 2021 Publication Nature Communications Abbreviated Journal Nat Commun  
  Volume 12 Issue 1 Pages 2703  
  Keywords A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)  
  Abstract A superconducting diode is an electronic device that conducts supercurrent and exhibits zero resistance primarily for one direction of applied current. Such a dissipationless diode is a desirable unit for constructing electronic circuits with ultralow power consumption. However, realizing a superconducting diode is fundamentally and technologically challenging, as it usually requires a material structure without a centre of inversion, which is scarce among superconducting materials. Here, we demonstrate a superconducting diode achieved in a conventional superconducting film patterned with a conformal array of nanoscale holes, which breaks the spatial inversion symmetry. We showcase the superconducting diode effect through switchable and reversible rectification signals, which can be three orders of magnitude larger than that from a flux-quantum diode. The introduction of conformal potential landscapes for creating a superconducting diode is thereby proven as a convenient, tunable, yet vastly advantageous tool for superconducting electronics. This could be readily applicable to any superconducting materials, including cuprates and iron-based superconductors that have higher transition temperatures and are desirable in device applications. A superconducting diode is dissipationless and desirable for electronic circuits with ultralow power consumption, yet it remains challenging to realize it. Here, the authors achieve a superconducting diode in a conventional superconducting film patterned with a conformal array of nanoscale holes.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000658724200018 Publication Date 2021-05-11  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2041-1723 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 12.124 Times cited 23 Open Access (up) OpenAccess  
  Notes Approved Most recent IF: 12.124  
  Call Number UA @ admin @ c:irua:179611 Serial 7024  
Permanent link to this record
 

 
Author Petrov, M.; Bekaert, J.; Milošević, M.V. pdf  url
doi  openurl
  Title Superconductivity in gallenene Type A1 Journal article
  Year 2021 Publication 2d Materials Abbreviated Journal 2D Mater  
  Volume 8 Issue 3 Pages 035056  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract Among the large variety of two-dimensional (2D) materials discovered to date, elemental monolayers that host superconductivity are very rare. Using ab initio calculations we show that recently synthesized gallium monolayers, coined gallenene, are intrinsically superconducting through electron-phonon coupling. We reveal that Ga-100 gallenene, a planar monolayer isostructural with graphene, is the structurally simplest 2D superconductor to date, furthermore hosting topological edge states due to its honeycomb structure. Our anisotropic Eliashberg calculations show distinctly three-gap superconductivity in Ga-100, in contrast to the alternative buckled Ga-010 gallenene which presents a single anisotropic superconducting gap. Strikingly, the critical temperature (T ( c )) of gallenene is in the range of 7-10 K, exceeding the T ( c ) of bulk gallium from which it is exfoliated. Finally we explore chemical functionalization of gallenene with hydrogen, and report induced multigap superconductivity with an enhanced T ( c ) in the resulting gallenane compound.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000667458500001 Publication Date 2021-06-01  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2053-1583 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 6.937 Times cited 8 Open Access (up) OpenAccess  
  Notes Approved Most recent IF: 6.937  
  Call Number UA @ admin @ c:irua:179623 Serial 7025  
Permanent link to this record
 

 
Author Bafekry, A.; Shahrokhi, M.; Yagmurcukardes, M.; Gogova, D.; Ghergherehchi, M.; Akgenc, B.; Feghhi, S.A.H. pdf  url
doi  openurl
  Title Surface functionalization of the honeycomb structure of zinc antimonide (ZnSb) monolayer : a first-principles study Type A1 Journal article
  Year 2021 Publication Surface Science Abbreviated Journal Surf Sci  
  Volume 707 Issue Pages 121796  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract Structural, electronic, optic and vibrational properties of Zinc antimonide (ZnSb) monolayers and their func-tionalized (semi-fluorinated and fully chlorinated) structures are investigated by means of the first-principles calculations. The phonon dispersion curves reveal the presence of imaginary frequencies and thus confirm the dynamical instability of ZnSb monolayer. The calculated electronic band structure corroborates the metallic character with fully-relativistic calculations. Moreover, we analyze the surface functionalization effect on the structural, vibrational, and electronic properties of the pristine ZnSb monolayer. The semi-fluorinated and fully-chlorinated ZnSb monolayers are shown to be dynamically stable in contrast to the ZnSb monolayer. At the same time, semi-fluorination and fully-chlorination of ZnSb monolayer could effectively modulate the metallic elec-tronic properties of pristine ZnSb. In addition, a magnetic metal to a nonmagnetic semiconductor transition with a band gap of 1 eV is achieved via fluorination, whereas a transition to a semiconducting state with 1.4 eV band gap is found via chlorination of the ZnSb monolayer. According to the optical properties analysis, the first ab-sorption peaks of the fluorinated-and chlorinated-ZnSb monolayers along the in-plane polarization are placed in the infrared range of spectrum, while they are in the middle ultraviolet for the out-of-plane polarization. Interestingly, the optically anisotropic behavior of these novel monolayers along the in-plane polarizations is highly desirable for design of polarization-sensitive photodetectors. The results of the calculations clearly proved that the tunable electronic properties of the ZnSb monolayer can be realized by chemical functionalization for application in the next generation nanoelectronic devices.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000626633500001 Publication Date 2020-12-31  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0039-6028 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 2.062 Times cited Open Access (up) OpenAccess  
  Notes Approved Most recent IF: 2.062  
  Call Number UA @ admin @ c:irua:177623 Serial 7026  
Permanent link to this record
 

 
Author Faraji, M.; Bafekry, A.; Fadlallah, M.M.; Molaei, F.; Hieu, N.N.; Qian, P.; Ghergherehchi, M.; Gogova, D. url  doi
openurl 
  Title Surface modification of titanium carbide MXene monolayers (Ti₂C and Ti₃C₂) via chalcogenide and halogenide atoms Type A1 Journal article
  Year 2021 Publication Physical Chemistry Chemical Physics Abbreviated Journal Phys Chem Chem Phys  
  Volume 23 Issue 28 Pages 15319-15328  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract Inspired by the recent successful growth of Ti2C and Ti3C2 monolayers, here, we investigate the structural, electronic, and mechanical properties of functionalized Ti2C and Ti3C2 monolayers by means of density functional theory calculations. The results reveal that monolayers of Ti2C and Ti3C2 are dynamically stable metals. Phonon band dispersion calculations demonstrate that two-surface functionalization of Ti2C and Ti(3)C(2)via chalcogenides (S, Se, and Te), halides (F, Cl, Br, and I), and oxygen atoms results in dynamically stable novel functionalized monolayer materials. Electronic band dispersions and density of states calculations reveal that all functionalized monolayer structures preserve the metallic nature of both Ti2C and Ti3C2 except Ti2C-O-2, which possesses the behavior of an indirect semiconductor via full-surface oxygen passivation. In addition, it is shown that although halide passivated Ti3C2 structures are still metallic, there exist multiple Dirac-like cones around the Fermi energy level, which indicates that semi-metallic behavior can be obtained upon external effects by tuning the energy of the Dirac cones. In addition, the computed linear-elastic parameters prove that functionalization is a powerful tool in tuning the mechanical properties of stiff monolayers of bare Ti2C and Ti3C2. Our study discloses that the electronic and structural properties of Ti2C and Ti3C2 MXene monolayers are suitable for surface modification, which is highly desirable for material property engineering and device integration.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000672406800001 Publication Date 2021-06-23  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1463-9076; 1463-9084 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 4.123 Times cited Open Access (up) OpenAccess  
  Notes Approved Most recent IF: 4.123  
  Call Number UA @ admin @ c:irua:179809 Serial 7027  
Permanent link to this record
 

 
Author Man, L.F.; Xu, W.; Xiao, Y.M.; Wen, H.; Ding, L.; Van Duppen, B.; Peeters, F.M. url  doi
openurl 
  Title Terahertz magneto-optical properties of graphene hydrodynamic electron liquid Type A1 Journal article
  Year 2021 Publication Physical Review B Abbreviated Journal Phys Rev B  
  Volume 104 Issue 12 Pages 125420  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract The discovery of the hydrodynamic electron liquid (HEL) in graphene [D. Bandurin et al., Science 351, 1055 (2016) and J. Crossno et al., Science 351, 1058 (2016)] has marked the birth of the solid-state HEL which can be probed near room temperature in a table-top setup. Here we examine the terahertz (THz) magneto-optical (MO) properties of a graphene HEL. Considering the case where the magnetic length l(B) = root h/eB is comparable to the mean-free path l(ee) for electron-electron interaction in graphene, the MO conductivities are obtained by taking a momentum balance equation approach on the basis of the Boltzmann equation. We find that when l(B) similar to l(ee), the viscous effect in a HEL can weaken significantly the THz MO effects such as cyclotron resonance and Faraday rotation. The upper hybrid and cyclotron resonance magnetoplasmon modes omega(+/-) are also obtained through the RPA dielectric function. The magnetoplasmons of graphene HEL at large wave-vector regime are affected by the viscous effect, and results in red-shifts of the magnetoplasmon frequencies. We predict that the viscosity in graphene HEL can affect strongly the magneto-optical and magnetoplasmonic properties, which can be verified experimentally.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000704419300004 Publication Date 2021-09-15  
  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 1 Open Access (up) OpenAccess  
  Notes Approved Most recent IF: 3.836  
  Call Number UA @ admin @ c:irua:182518 Serial 7029  
Permanent link to this record
 

 
Author Bizindavyi, J.; Verhulst, A.S.; Sorée, B.; Vandenberghe, W.G. url  doi
openurl 
  Title Thermodynamic equilibrium theory revealing increased hysteresis in ferroelectric field-effect transistors with free charge accumulation Type A1 Journal article
  Year 2021 Publication Communications Physics Abbreviated Journal  
  Volume 4 Issue 1 Pages 86  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract At the core of the theoretical framework of the ferroelectric field-effect transistor (FeFET) is the thermodynamic principle that one can determine the equilibrium behavior of ferroelectric (FERRO) systems using the appropriate thermodynamic potential. In literature, it is often implicitly assumed, without formal justification, that the Gibbs free energy is the appropriate potential and that the impact of free charge accumulation can be neglected. In this Article, we first formally demonstrate that the Grand Potential is the appropriate thermodynamic potential to analyze the equilibrium behavior of perfectly coherent and uniform FERRO-systems. We demonstrate that the Grand Potential only reduces to the Gibbs free energy for perfectly non-conductive FERRO-systems. Consequently, the Grand Potential is always required for free charge-conducting FERRO-systems. We demonstrate that free charge accumulation at the FERRO interface increases the hysteretic device characteristics. Lastly, a theoretical best-case upper limit for the interface defect density D-FI is identified. The ferroelectric field-effect transistor, which has attracted much attention for application as both a highly energy-efficient logic device and a non-volatile memory device, has often been studied within the framework of equilibrium thermodynamics. Here, the authors theoretically demonstrate the importance of utilizing the correct thermodynamic potential and investigate the impact of free charge accumulation on the equilibrium performance of ferroelectric-based systems.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000645913400001 Publication Date 2021-04-30  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2399-3650 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor Times cited Open Access (up) OpenAccess  
  Notes Approved Most recent IF: NA  
  Call Number UA @ admin @ c:irua:179005 Serial 7031  
Permanent link to this record
 

 
Author Abdulov, N.A.; Bacchetta, A.; Baranov, S.; Martinez, A.B.; Bertone, V.; Bissolotti, C.; Candelise, V.; Banos, L.I.E.; Bury, M.; Connor, P.L.S.; Favart, L.; Guzman, F.; Hautmann, F.; Hentschinski, M.; Jung, H.; Keersmaekers, L.; Kotikov, A.; Kusina, A.; Kutak, K.; Lelek, A.; Lidrych, J.; Lipatov, A.; Lykasov, G.; Malyshev, M.; Mendizabal, M.; Prestel, S.; Barzani, S.S.; Sapeta, S.; Schmitz, M.; Signori, A.; Sorrentino, G.; Monfared, S.T.; van Hameren, A.; van Kampen, A.M.; Vanden Bemden, M.; Vladimirov, A.; Wang, Q.; Yang, H. url  doi
openurl 
  Title TMDlib2 and TMDplotter : a platform for 3D hadron structure studies Type A1 Journal article
  Year 2021 Publication European Physical Journal C Abbreviated Journal Eur Phys J C  
  Volume 81 Issue 8 Pages 752  
  Keywords A1 Journal article; Particle Physics Group; Condensed Matter Theory (CMT)  
  Abstract A common library, TMDlib2, for Transverse-Momentum-Dependent distributions (TMDs) and unintegrated parton distributions (uPDFs) is described, which allows for easy access of commonly used TMDs and uPDFs, providing a three-dimensional (3D) picture of the partonic structure of hadrons. The tool TMDplotter allows for web-based plotting of distributions implemented in TMDlib2, together with collinear pdfs as available in LHAPDF.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000687163700004 Publication Date 2021-08-20  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1434-6044; 1434-6052 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 5.331 Times cited Open Access (up) OpenAccess  
  Notes Approved Most recent IF: 5.331  
  Call Number UA @ admin @ c:irua:181762 Serial 7032  
Permanent link to this record
 

 
Author Chen, Q.; Guo, A.-M.; Liu, J.; Peeters, F.M.; Sun, Q.-F. url  doi
openurl 
  Title Topological phase transitions and Majorana zero modes in DNA double helix coupled to s-wave superconductors Type A1 Journal article
  Year 2021 Publication New Journal Of Physics Abbreviated Journal New J Phys  
  Volume 23 Issue 9 Pages 093047  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract Topological properties of a double-stranded DNA (dsDNA) proximity-coupled by an s-wave superconductor are investigated, in which the energy spectra and the differential conductance are calculated within the framework of tight-binding approximation. Our results indicate that this dsDNA-superconductor system hosts Majorana zero modes (MZMs) when the Zeeman field is perpendicular to the helix axis, whereas no MZM could be observed when the Zeeman field is parallel to the helix axis, in sharp contrast to previous studies on nanowires including single-stranded DNA. In particular, two topological phase transitions could take place in the dsDNA-superconductor system by changing the Zeeman field, one from a topological trivial phase to a topological nontrivial phase with one pair of MZMs in small Zeeman field regime, and the other from a phase with one pair of MZMs to a phase with two pairs of MZMs by further increasing the Zeeman field. In the presence of a gate field normal to the helix axis, the topological nontrivial phase with two pairs of MZMs can transform into the phase with one pair of MZMs. The topological phase with one pair of MZMs is more stable and robust against Anderson disorder.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000702122000001 Publication Date 2021-09-15  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1367-2630 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.786 Times cited 4 Open Access (up) OpenAccess  
  Notes Approved Most recent IF: 3.786  
  Call Number UA @ admin @ c:irua:182597 Serial 7033  
Permanent link to this record
 

 
Author McLachlan, G.; Majdak, P.; Reijniers, J.; Peremans, H. url  doi
openurl 
  Title Towards modelling active sound localisation based on Bayesian inference in a static environment Type A1 Journal article
  Year 2021 Publication Acta Acustica Abbreviated Journal  
  Volume 5 Issue Pages 45  
  Keywords A1 Journal article; Engineering Management (ENM); Condensed Matter Theory (CMT)  
  Abstract Over the decades, Bayesian statistical inference has become a staple technique for modelling human multisensory perception. Many studies have successfully shown how sensory and prior information can be combined to optimally interpret our environment. Because of the multiple sound localisation cues available in the binaural signal, sound localisation models based on Bayesian inference are a promising way of explaining behavioural human data. An interesting aspect is the consideration of dynamic localisation cues obtained through self-motion. Here we provide a review of the recent developments in modelling dynamic sound localisation with a particular focus on Bayesian inference. Further, we describe a theoretical Bayesian framework capable to model dynamic and active listening situations in humans in a static auditory environment. In order to demonstrate its potential in future implementations, we provide results from two examples of simplified versions of that framework.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000709050000001 Publication Date 2021-10-21  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor Times cited Open Access (up) OpenAccess  
  Notes Approved Most recent IF: NA  
  Call Number UA @ admin @ c:irua:182453 Serial 7035  
Permanent link to this record
 

 
Author Lavor, I.R.; Chaves, A.; Peeters, F.M.; Van Duppen, B. pdf  url
doi  openurl
  Title Tunable coupling of terahertz Dirac plasmons and phonons in transition metal dichalcogenide-based van der Waals heterostructures Type A1 Journal article
  Year 2021 Publication 2d Materials Abbreviated Journal 2D Mater  
  Volume Issue Pages 015018  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract Dirac plasmons in graphene hybridize with phonons of transition metal dichalcogenides (TMDs) when the materials are combined in so-called van der Waals heterostructures (vdWh), thus forming surface plasmon-phonon polaritons (SPPPs). The extend to which these modes are coupled depends on the TMD composition and structure, but also on the plasmons' properties. By performing realistic simulations that account for the contribution of each layer of the vdWh separately, we calculate how the strength of plasmon-phonon coupling depends on the number and composition of TMD layers, on the graphene Fermi energy and the specific phonon mode. From this, we present a semiclassical theory that is capable of capturing all relevant characteristics of the SPPPs. We find that it is possible to realize both strong and ultra-strong coupling regimes by tuning graphene's Fermi energy and changing TMD layer number.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000722020100001 Publication Date 2021-11-08  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2053-1583 ISBN Additional Links UA library record; WoS full record  
  Impact Factor 6.937 Times cited Open Access (up) OpenAccess  
  Notes Approved Most recent IF: 6.937  
  Call Number UA @ admin @ c:irua:183053 Serial 7036  
Permanent link to this record
 

 
Author Bafekry, A.; Faraji, M.; Fadlallah, M.M.; Khatibani, A.B.; Ziabari, A. abdolahzadeh; Ghergherehchi, M.; Nedaei, S.; Shayesteh, S.F.; Gogova, D. pdf  url
doi  openurl
  Title Tunable electronic and magnetic properties of MoSi₂N₄ monolayer via vacancy defects, atomic adsorption and atomic doping Type A1 Journal article
  Year 2021 Publication Applied Surface Science Abbreviated Journal Appl Surf Sci  
  Volume 559 Issue Pages 149862  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract The two dimensional MoSi2N4 (MSN) monolayer exhibiting rich physical and chemical properties was synthesized for the first time last year. We have used the spin-polarized density functional theory to study the effect of different types of point defects on the structural, electronic, and magnetic properties of the MSN monolayer. Adsorbed, substitutionally doped (at different lattice sites), and some kind of vacancies have been considered as point defects. The computational results show all defects studied decrease the MSN monolayer band gap. We found out the H-, O-, and P-doped MSN are n-type conductors. The arsenic-doped MSN, and MSN with vacancy defects have a magnetic moment. The MSN with a Si vacancy defect is a half-metallic which is favorable for spintronic applications, while the MSN with a single N vacancy or double vacancy (N + S) defects are metallic, i. e., beneficial as spin filters and chemical sensors.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000655645300001 Publication Date 2021-05-01  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0169-4332 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.387 Times cited Open Access (up) OpenAccess  
  Notes Approved Most recent IF: 3.387  
  Call Number UA @ admin @ c:irua:179098 Serial 7038  
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Author Bafekry, A.; Karbasizadeh, S.; Stampfl, C.; Faraji, M.; Hoat, D.M.; Sarsari, I.A.; Feghhi, S.A.H.; Ghergherehchi, M. url  doi
openurl 
  Title Two-dimensional Janus semiconductor BiTeCl and BiTeBr monolayers : a first-principles study on their tunable electronic properties via an electric field and mechanical strain Type A1 Journal article
  Year 2021 Publication Physical Chemistry Chemical Physics Abbreviated Journal Phys Chem Chem Phys  
  Volume 23 Issue 28 Pages 15216-15223  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract Motivated by the recent successful synthesis of highly crystalline ultrathin BiTeCl and BiTeBr layered sheets [Debarati Hajra et al., ACS Nano, 2020, 14, 15626], herein for the first time, we carry out a comprehensive study on the structural and electronic properties of BiTeCl and BiTeBr Janus monolayers using density functional theory (DFT) calculations. Different structural and electronic parameters including the lattice constant, bond lengths, layer thickness in the z-direction, different interatomic angles, work function, charge density difference, cohesive energy and Rashba coefficients are determined to acquire a deep understanding of these monolayers. The calculations show good stability of the studied single layers. BiTeCl and BiTeBr monolayers are semiconductors with electronic bandgaps of 0.83 and 0.80 eV, respectively. The results also show that the semiconductor-metal transformation can be induced by increasing the number of layers. In addition, the engineering of the electronic structure is also studied by applying an electric field, and mechanical uniaxial and biaxial strain. The results show a significant change of the bandgaps and that an indirect-direct band-gap transition can be induced. This study highlights the positive prospect for the application of BiTeCl and BiTeBr layered sheets in novel electronic and energy conversion systems.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000670553900001 Publication Date 2021-06-16  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1463-9076; 1463-9084 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 4.123 Times cited Open Access (up) OpenAccess  
  Notes Approved Most recent IF: 4.123  
  Call Number UA @ admin @ c:irua:179827 Serial 7042  
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Author Chaves, A.; Covaci, L.; Peeters, F.M.; Milošević, M.V. url  doi
openurl 
  Title Topologically protected moiré exciton at a twist-boundary in a van der Waals heterostructure Type A1 Journal article
  Year 2022 Publication 2D materials Abbreviated Journal 2D Mater  
  Volume 9 Issue 2 Pages 025012  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)  
  Abstract A twin boundary in one of the layers of a twisted van der Waals heterostructure separates regions with near opposite inter-layer twist angles. In a MoS<sub>2</sub>/WSe<sub>2</sub>bilayer, the regions with<inline-formula><tex-math><?CDATA $Rh^h$?></tex-math><math overflow=“scroll”><msubsup><mi>R</mi><mi>h</mi><mi>h</mi></msubsup></math><inline-graphic href=“tdmac529dieqn1.gif” type=“simple” /></inline-formula>and<inline-formula><tex-math><?CDATA $Rh^X$?></tex-math><math overflow=“scroll”><msubsup><mi>R</mi><mi>h</mi><mi>X</mi></msubsup></math><inline-graphic href=“tdmac529dieqn2.gif” type=“simple” /></inline-formula>stacking registry that defined the sub-lattices of the moiré honeycomb pattern would be mirror-reflected across such a twist boundary. In that case, we demonstrate that topologically protected chiral moiré exciton states are confined at the twist boundary. These are one-dimensional and uni-directional excitons with opposite velocities for excitons composed by electronic states with opposite valley/spin character, enabling intrinsic, guided, and far reaching valley-polarized exciton currents.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000760518100001 Publication Date 2022-04-01  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2053-1583 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 5.5 Times cited Open Access (up) OpenAccess  
  Notes Fonds Wetenschappelijk Onderzoek; Conselho Nacional de Desenvolvimento Científico e Tecnológico, PQ ; Approved Most recent IF: 5.5  
  Call Number CMT @ cmt @c:irua:187124 Serial 7046  
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Author Menezes, R.M.; Šabani, D.; Bacaksiz, C.; de Souza Silva, C.C.; Milošević, M.V. url  doi
openurl 
  Title Tailoring high-frequency magnonics in monolayer chromium trihalides Type A1 Journal article
  Year 2022 Publication 2D materials Abbreviated Journal 2D Mater  
  Volume 9 Issue 2 Pages 025021  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract Monolayer chromium-trihalides, the archetypal two-dimensional (2D) magnetic materials, are readily suggested as a promising platform for high-frequency magnonics. Here we detail the spin-wave properties of monolayer CrBr<sub>3</sub>and CrI<sub>3</sub>, using spin-dynamics simulations parametrized from the first principles. We reveal that spin-wave dispersion can be tuned in a broad range of frequencies by strain, paving the way towards flexo-magnonic applications. We further show that ever-present halide vacancies in these monolayers host sufficiently strong Dzyaloshinskii-Moriya interaction to scatter spin-waves, which promotes design of spin-wave guides by defect engineering. Finally we discuss the spectra of spin-waves propagating across a moiré-periodic modulation of magnetic parameters in a van der Waals heterobilayer, and show that the nanoscale moiré periodicities in such samples are ideal for realization of a magnonic crystal in the terahertz frequency range. Recalling the additional tunability of magnetic 2D materials by electronic gating, our results situate these systems among the front-runners for prospective high-frequency magnonic applications.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000771735500001 Publication Date 2022-04-01  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2053-1583 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 5.5 Times cited Open Access (up) OpenAccess  
  Notes Fundação de Amparo à Ciência e Tecnologia do Estado de Pernambuco; Special Research Funds of the University of Antwerp; Conselho Nacional de Desenvolvimento Científico e Tecnológico; Fonds Wetenschappelijk Onderzoek; Coordenação de Aperfeiçoamento de Pessoal de Nível Superior; Approved Most recent IF: 5.5  
  Call Number CMT @ cmt @c:irua:187125 Serial 7048  
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Author Achari, A.; Bekaert, J.; Sreepal, V.; Orekhov, A.; Kumaravadivel, P.; Kim, M.; Gauquelin, N.; Pillai, P.B.; Verbeeck, J.; Peeters, F.M.; Geim, A.K.; Milošević, M.V.; Nair, R.R. url  doi
openurl 
  Title Alternating superconducting and charge density wave monolayers within bulk 6R-TaS₂ Type A1 Journal article
  Year 2022 Publication Nano letters Abbreviated Journal Nano Lett  
  Volume 22 Issue 15 Pages 6268-6275  
  Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)  
  Abstract Van der Waals (vdW) heterostructures continue to attract intense interest as a route of designing materials with novel properties that cannot be found in nature. Unfortunately, this approach is currently limited to only a few layers that can be stacked on top of each other. Here, we report a bulk vdW material consisting of superconducting 1H TaS2 monolayers interlayered with 1T TaS2 monolayers displaying charge density waves (CDW). This bulk vdW heterostructure is created by phase transition of 1T-TaS2 to 6R at 800 degrees C in an inert atmosphere. Its superconducting transition (T-c) is found at 2.6 K, exceeding the T-c of the bulk 2H phase. Using first-principles calculations, we argue that the coexistence of superconductivity and CDW within 6R-TaS2 stems from amalgamation of the properties of adjacent 1H and 1T monolayers, where the former dominates the superconducting state and the latter the CDW behavior.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000831832100001 Publication Date 2022-07-20  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1530-6984 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 10.8 Times cited 8 Open Access (up) OpenAccess  
  Notes This work was supported by the Royal Society, the Leverhulme Trust (PLP-2018-220), the Engineering and Physical Sciences Research Council (EP/N005082/1), and European Research Council (contract 679689). The authors acknowledge the use of the facilities at the Henry Royce Institute and associated support services. J.B. is a postdoctoral fellow of Research Foundation-Flanders (FWO-Vlaanderen). Computational resources were provided by the VSC (Flemish Supercomputer Center), funded by the FWO and the Flemish Governmentdepartment EWI. This work was also performed under a transnational access provision funded by the European Union under the Horizon 2020 programme within a contract for Integrating Activities for Advanced Communities No 823717 − ESTEEM3; esteem3reported; esteem3jra Approved Most recent IF: 10.8  
  Call Number UA @ admin @ c:irua:189495 Serial 7077  
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Author Zhang, H.Y.; Xiao, Y.M.; N. Li, Q.; Ding, L.; Van Duppen, B.; Xu, W.; Peeters, F.M. url  doi
openurl 
  Title Anisotropic and tunable optical conductivity of a two-dimensional semi-Dirac system in the presence of elliptically polarized radiation Type A1 Journal article
  Year 2022 Publication Physical review B Abbreviated Journal Phys Rev B  
  Volume 105 Issue 11 Pages 115423-115429  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract We investigate the effect of ellipticity ratio of the polarized radiation field on optoelectronic properties of a two-dimensional (2D) semi-Dirac (SD) system. The optical conductivity is calculated within the energy balance equation approach derived from the semiclassical Boltzmann equation. We find that there exists the anisotropic optical absorption induced via both the intra-and interband electronic transition channels in the perpendicular xx and yy directions. Furthermore, we examine the effects of the ellipticity ratio, the temperature, the carrier density, and the band-gap parameter on the optical conductivity of the 2D SD system placed in transverse and vertical directions, respectively. It is shown that the ellipticity ratio, temperature, carrier density, and band-gap parameter can play the important roles in tuning the strength, peak position, and shape of the optical conductivity spectrum. The results obtained from this study indicate that the 2D SD system can be a promising anisotropic and tunable optical and optoelectronic material for applications in innovative 2D optical and optoelectronic devices, which are active in the infrared and terahertz bandwidths.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000802810700002 Publication Date 2022-03-22  
  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 3.7 Times cited 1 Open Access (up) OpenAccess  
  Notes Approved Most recent IF: 3.7  
  Call Number UA @ admin @ c:irua:188660 Serial 7125  
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Author Gogoi, A.; Neyts, E.C.; Milošević, M.V.; Peeters, F.M. pdf  url
doi  openurl
  Title Arresting aqueous swelling of layered graphene-oxide membranes with H3O+ and OH- ions Type A1 Journal article
  Year 2022 Publication ACS applied materials and interfaces Abbreviated Journal Acs Appl Mater Inter  
  Volume 14 Issue 30 Pages 34946-34954  
  Keywords A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract Over the past decade, graphene oxide (GO) has emerged as a promising membrane material with superior separation performance and intriguing mechanical/chemical stability. However, its practical implementation remains very challenging primarily because of its undesirable swelling in an aqueous environment. Here, we demonstrated that dissociation of water molecules into H3O+ and OH- ions inside the interlayer gallery of a layered GO membrane can strongly affect its stability and performance. We reveal that H3O+ and OH- ions form clusters inside the GO laminates that impede the permeance of water and salt ions through the membrane. Dynamics of those clusters is sensitive to an external ac electric field, which can be used to tailor the membrane performance. The presence of H3O+ and OH- ions also leads to increased stability of the hydrogen bond (H-bond) network among the water molecules and the GO layers, which further reduces water permeance through the membrane, while crucially imparting stability to the layered GO membrane against undesirable swelling. KEYWORDS: layered graphene-oxide membrane, aqueous stability, H3O+ and OH- ions, external electric field, molecular dynamics  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000835946500001 Publication Date 2022-07-25  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1944-8244 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 9.5 Times cited 1 Open Access (up) OpenAccess  
  Notes Approved Most recent IF: 9.5  
  Call Number UA @ admin @ c:irua:189467 Serial 7127  
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Author Shafiei, M.; Fazileh, F.; Peeters, F.M.; Milošević, M.V. url  doi
openurl 
  Title Axion insulator states in a topological insulator proximitized to magnetic insulators : a tight-binding characterization Type A1 Journal article
  Year 2022 Publication Physical review materials Abbreviated Journal  
  Volume 6 Issue 7 Pages 074205-74208  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract The recent discovery of axion states in materials such as antiferromagnetic topological insulators has boosted investigations of the magnetoelectric response in topological insulators and their promise towards realizing dissipationless topological electronics. In this paper, we develop a tight-binding methodology to explore the emergence of axion states in Bi2Se3 in proximity to magnetic insulators on the top and bottom surfaces. The topological protection of the surface states is lifted by a time-reversal-breaking perturbation due to the proximity of a magnetic insulator, and a gap is opened on the surfaces, giving rise to half-quantized Hall conductance and a zero Hall plateau-evidencing an axion insulator state. We developed a real-space tight-binding Hamiltonian for Bi2Se3 using first-principles data. Transport properties of the system were obtained within the Landauer-Buttiker formalism, and we discuss the creation of axion states through Hall conductance and a zero Hall plateau at the surfaces, as a function of proximitized magnetization and corresponding potentials at the surfaces, as well as the thickness of the topological insulator.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000832387000006 Publication Date 2022-07-21  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2475-9953 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.4 Times cited Open Access (up) OpenAccess  
  Notes Approved Most recent IF: 3.4  
  Call Number UA @ admin @ c:irua:189498 Serial 7130  
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Author Bekaert, J.; Sevik, C.; Milošević, M.V. url  doi
openurl 
  Title Enhancing superconductivity in MXenes through hydrogenation Type A1 Journal article
  Year 2022 Publication Nanoscale Abbreviated Journal Nanoscale  
  Volume 14 Issue 27 Pages 9918-9924  
  Keywords A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)  
  Abstract Two-dimensional transition metal carbides and nitrides (MXenes) are an emerging class of atomically-thin superconductors, whose characteristics are highly prone to tailoring by surface functionalization. Here we explore the use of hydrogen adatoms to enhance phonon-mediated superconductivity in MXenes, based on first-principles calculations combined with Eliashberg theory. We first demonstrate the stability of three different structural models of hydrogenated Mo- and W-based MXenes. Particularly high critical temperatures of over 30 K are obtained for hydrogenated Mo2N and W2N. Several mechanisms responsible for the enhanced electron-phonon coupling are uncovered, namely (i) hydrogen-induced changes in the phonon spectrum of the host MXene, (ii) emerging hydrogen-based phonon modes, and (iii) charge transfer from hydrogen to the MXene layer, boosting the density of states at the Fermi level. Finally, we demonstrate that hydrogen adatoms are moreover able to induce superconductivity in MXenes that are not superconducting in pristine form, such as Nb2C.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000820350600001 Publication Date 2022-06-27  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2040-3364; 2040-3372 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 6.7 Times cited 2 Open Access (up) OpenAccess  
  Notes Approved Most recent IF: 6.7  
  Call Number UA @ admin @ c:irua:189580 Serial 7155  
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Author Demirkol, Ö.; Sevik, C.; Demiroğlu, I. url  doi
openurl 
  Title First principles assessment of the phase stability and transition mechanisms of designated crystal structures of pristine and Janus transition metal dichalcogenides Type A1 Journal article
  Year 2022 Publication Physical chemistry, chemical physics Abbreviated Journal Phys Chem Chem Phys  
  Volume 24 Issue 12 Pages 7430-7441  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract Two-dimensional Transition Metal Dichalcogenides (TMDs) possessing extraordinary physical properties at reduced dimensionality have attracted interest due to their promise in electronic and optical device applications. However, TMD monolayers can show a broad range of different properties depending on their crystal phase; for example, H phases are usually semiconductors, while the T phases are metallic. Thus, controlling phase transitions has become critical for device applications. In this study, the energetically low-lying crystal structures of pristine and Janus TMDs are investigated by using ab initio Nudged Elastic Band and molecular dynamics simulations to provide a general explanation for their phase stability and transition properties. Across all materials investigated, the T phase is found to be the least stable and the H phase is the most stable except for WTe2, while the T' and T '' phases change places according to the TMD material. The transition energy barriers are found to be large enough to hint that even the higher energy phases are unlikely to undergo a phase transition to a more stable phase if they can be achieved except for the least stable T phase, which has zero barrier towards the T ' phase. Indeed, in molecular dynamics simulations the thermodynamically least stable T phase transformed into the T ' phase spontaneously while in general no other phase transition was observed up to 2100 K for the other three phases. Thus, the examined T ', T '' and H phases were shown to be mostly stable and do not readily transform into another phase. Furthermore, so-called mixed phase calculations considered in our study explain the experimentally observed lateral hybrid structures and point out that the coexistence of different phases is strongly stable against phase transitions. Indeed, stable complex structures such as metal-semiconductor-metal architectures, which have immense potential to be used in future device applications, are also possible based on our investigation.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000766791000001 Publication Date 2022-02-23  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1463-9076; 1463-9084 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.3 Times cited Open Access (up) OpenAccess  
  Notes Approved Most recent IF: 3.3  
  Call Number UA @ admin @ c:irua:187184 Serial 7164  
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Author Faraji, F.; Neek-Amal, M.; Neyts, E.C.; Peeters, F.M. url  doi
openurl 
  Title Indentation of graphene nano-bubbles Type A1 Journal article
  Year 2022 Publication Nanoscale Abbreviated Journal Nanoscale  
  Volume 14 Issue 15 Pages 5876-5883  
  Keywords A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract Molecular dynamics simulations are used to investigate the effect of an AFM tip when indenting graphene nano bubbles filled by a noble gas (i.e. He, Ne and Ar) up to the breaking point. The failure points resemble those of viral shells as described by the Foppl-von Karman (FvK) dimensionless number defined in the context of elasticity theory of thin shells. At room temperature, He gas inside the bubbles is found to be in the liquid state while Ne and Ar atoms are in the solid state although the pressure inside the nano bubble is below the melting pressure of the bulk. The trapped gases are under higher hydrostatic pressure at low temperatures than at room temperature.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000776763000001 Publication Date 2022-03-30  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2040-3364; 2040-3372 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 6.7 Times cited Open Access (up) OpenAccess  
  Notes Approved Most recent IF: 6.7  
  Call Number UA @ admin @ c:irua:187924 Serial 7171  
Permanent link to this record
 

 
Author 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 Open Access (up) OpenAccess  
  Notes Approved Most recent IF: 3.7  
  Call Number UA @ admin @ c:irua:188703 Serial 7175  
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Author Moura, V.N.; Dantas, D.S.; Farias, G.A.; Chaves, A.; Milošević, M.V. url  doi
openurl 
  Title Latent superconductivity at parallel interfaces in a superlattice dominated by another collective quantum phase Type A1 Journal article
  Year 2022 Publication Physical review B Abbreviated Journal Phys Rev B  
  Volume 106 Issue 1 Pages 014516-10  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract We theoretically examine behavior of superconductivity at parallel interfaces separating the domains of another dominant collective excitation, such as charge density waves or spin density waves. Due to their competitive coupling in a two-component Ginzburg-Landau model, suppression of the dominant order parameter at the interfacial planes allows for nucleation of the (hidden) superconducting order parameter at those planes. In such a case, we demonstrate how the number of the parallel interfacial planes and the distance between them are linked to the number and the size of the emerging superconducting gaps in the system, as well as the versatility and temperature evolution of the possible superconducting phases. These findings bear relevance to a broad selection of known layered superconducting materials, as well as to further design of artificial (e.g., oxide) superlattices, where the interplay between competing order parameters paves the way towards otherwise unattainable superconducting states, some with enhanced superconducting critical temperature.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000834346000004 Publication Date 2022-07-22  
  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  
  Impact Factor 3.7 Times cited Open Access (up) OpenAccess  
  Notes Approved Most recent IF: 3.7  
  Call Number UA @ admin @ c:irua:189520 Serial 7179  
Permanent link to this record
 

 
Author Vanderveken, F.; Tyberkevych, V.; Talmelli, G.; Sorée, B.; Ciubotaru, F.; Adelmann, C. url  doi
openurl 
  Title Lumped circuit model for inductive antenna spin-wave transducers Type A1 Journal article
  Year 2022 Publication Scientific reports Abbreviated Journal Sci Rep-Uk  
  Volume 12 Issue 1 Pages 3796-13  
  Keywords A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)  
  Abstract We derive a lumped circuit model for inductive antenna spin-wave transducers in the vicinity of a ferromagnetic medium. The model considers the antenna's Ohmic resistance, its inductance, as well as the additional inductance due to the excitation of ferromagnetic resonance or spin waves in the ferromagnetic medium. As an example, the additional inductance is discussed for a wire antenna on top of a ferromagnetic waveguide, a structure that is characteristic for many magnonic devices and experiments. The model is used to assess the scaling properties and the energy efficiency of inductive antennas. Issues related to scaling antenna transducers to the nanoscale and possible solutions are also addressed.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000826474600050 Publication Date 2022-03-08  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2045-2322 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 4.6 Times cited Open Access (up) OpenAccess  
  Notes Approved Most recent IF: 4.6  
  Call Number UA @ admin @ c:irua:190001 Serial 7180  
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Author Vizarim, N.P.; Souza, J.C.B.; Reichhardt, C.J.O.; Reichhardt, C.; Milošević, M.V.; Venegas, P.A. url  doi
openurl 
  Title Soliton motion in skyrmion chains : stabilization and guidance by nanoengineered pinning Type A1 Journal article
  Year 2022 Publication Physical review B Abbreviated Journal Phys Rev B  
  Volume 105 Issue 22 Pages 224409-224412  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract Using a particle-based model we examine the depinning motion of solitons in skyrmion chains in quasi -onedimensional (1D) and two-dimensional (2D) systems containing embedded 1D interfaces. The solitons take the form of a particle or hole in a commensurate chain of skyrmions. Under an applied drive, just above a critical depinning threshold, the soliton moves with a skyrmion Hall angle of zero. For higher drives, the entire chain depins, and in a 2D system we observe that both the solitons and chain move at zero skyrmion Hall angle and then transition to a finite skyrmion Hall angle as the drive increases. In a 2D system with a 1D interface that is at an angle to the driving direction, there can be a reversal of the sign of the skyrmion Hall angle from positive to negative. Our results suggest that solitons in skyrmion systems could be used as information carriers in racetrack geometries that would avoid the drawbacks of finite skyrmion Hall angles. The soliton states become mobile at significantly lower drives than the depinning transition of the skyrmion chains themselves.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000823038900004 Publication Date 2022-06-16  
  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 2 Open Access (up) OpenAccess  
  Notes Approved Most recent IF: 3.7  
  Call Number UA @ admin @ c:irua:189671 Serial 7209  
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Author Cunha, S.M.; da Costa, D.R.; Pereira, J.M., Jr.; Costa Filho, R.N.; Van Duppen, B.; Peeters, F.M. url  doi
openurl 
  Title Tunneling properties in α-T₃ lattices : effects of symmetry-breaking terms Type A1 Journal article
  Year 2022 Publication Physical review B Abbreviated Journal Phys Rev B  
  Volume 105 Issue 16 Pages 165402-165414  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract The alpha-T3 lattice model interpolates a honeycomb (graphene-like) lattice and a T3 (also known as dice) lattice via the parameter alpha. These lattices are made up of three atoms per unit cell. This gives rise to an additional dispersionless flat band touching the conduction and valence bands. Electrons in this model are analogous to Dirac fermions with an enlarged pseudospin, which provides unusual tunneling features like omnidirectional Klein tunneling, also called super-Klein tunneling (SKT). However, it is unknown how small deviations in the equivalence between the atomic sites, i.e., variations in the alpha parameter, and the number of tunnel barriers changes the transmission properties. Moreover, it is interesting to learn how tunneling occurs through regions where the energy spectrum changes from linear with a middle flat band to a hyperbolic dispersion. In this paper we investigate these properties, its dependence on the number of square barriers and the alpha parameter for either gapped and gapless cases. Furthermore, we compare these results to the case where electrons tunnel from a region with linear dispersion to a region with a bandgap. In the latter case, contrary to tunneling through a potential barrier, the SKT is no longer observed. Finally, we find specific cases where transmission is allowed due to a symmetry breaking of sublattice equivalence.  
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  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000805195200001 Publication Date 2022-04-01  
  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 3.7 Times cited Open Access (up) OpenAccess  
  Notes Approved Most recent IF: 3.7  
  Call Number UA @ admin @ c:irua:188614 Serial 7222  
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