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Author Abedi, S.; Sisakht, E.T.; Hashemifar, S.J.; Cherati, N.G.; Sarsari, I.A.; Peeters, F.M. doi  openurl
  Title Prediction of novel two-dimensional Dirac nodal line semimetals in Al₂B₂ and AlB₄ monolayers Type A1 Journal article
  Year (down) 2022 Publication Nanoscale Abbreviated Journal Nanoscale  
  Volume 14 Issue 31 Pages 11270-11283  
  Keywords A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)  
  Abstract Topological semimetal phases in two-dimensional (2D) materials have gained widespread interest due to their potential applications in novel nanoscale devices. Despite the growing number of studies on 2D topological nodal lines (NLs), candidates with significant topological features that combine nontrivial topological semimetal phase with superconductivity are still rare. Herein, we predict Al2B2 and AlB4 monolayers as new 2D nonmagnetic Dirac nodal line semimetals with several novel features. Our extensive electronic structure calculations combined with analytical studies reveal that, in addition to multiple Dirac points, these 2D configurations host various highly dispersed NLs around the Fermi level, all of which are semimetal states protected by time-reversal and in-plane mirror symmetries. The most intriguing NL in Al2B2 encloses the K point and crosses the Fermi level, showing a considerable dispersion and thus providing a fresh playground to explore exotic properties in dispersive Dirac nodal lines. More strikingly, for the AlB4 monolayer, we provide the first evidence for a set of 2D nonmagnetic open type-II NLs coexisting with superconductivity at a rather high transition temperature. The coexistence of superconductivity and nontrivial band topology in AlB4 not only makes it a promising material to exhibit novel topological superconducting phases, but also a rather large energy dispersion of type-II nodal lines in this configuration may offer a platform for the realization of novel topological features in the 2D limit.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000831003900001 Publication Date 2022-06-20  
  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  
  Impact Factor 6.7 Times cited Open Access Not_Open_Access  
  Notes Approved Most recent IF: 6.7  
  Call Number UA @ admin @ c:irua:189505 Serial 7196  
Permanent link to this record
 

 
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 (down) 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 OpenAccess  
  Notes Approved Most recent IF: 3.7  
  Call Number UA @ admin @ c:irua:189671 Serial 7209  
Permanent link to this record
 

 
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 (down) 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.  
  Address  
  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 OpenAccess  
  Notes Approved Most recent IF: 3.7  
  Call Number UA @ admin @ c:irua:188614 Serial 7222  
Permanent link to this record
 

 
Author Yu, Y.; Xie, X.; Liu, X.; Li, J.; Peeters, F.M.; Li, L. url  doi
openurl 
  Title Two-dimensional semimetal states in transition metal trichlorides : a first-principles study Type A1 Journal article
  Year (down) 2022 Publication Applied physics letters Abbreviated Journal Appl Phys Lett  
  Volume 121 Issue 11 Pages 112405-112407  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract The two-dimensional (2D) transition metal trihalide (TMX3, X = Cl, Br, I) family has attracted considerable attention in recent years due to the realization of CrCl3, CrBr3, and CrI3 monolayers. Up to now, the main focus of the theoretically predicted TMX3 monolayers has been on the Chern insulator states, which can realize the quantum anomalous Hall effect. Here, using first-principles calculations, we theoretically demonstrate that the stable OsCl3 monolayer has a ferromagnetic ground state and a spin-polarized Dirac point without spin-orbit coupling (SOC), which disappears in the band structure of a Janus OsBr1.5Cl1.5 monolayer. We find that OsCl3 exhibits in-plane magnetization when SOC is included. By manipulating the magnetization direction along the C-2 symmetry axis of the OsCl3 structure, a gapless half-Dirac semimetal state with SOC can be achieved, which is different from the gapped Chern insulator state. Both semimetal states of OsCl3 monolayer without and with SOC exhibit a linear half-Dirac point (twofold degenerate) with high Fermi velocities. The achievement of the 2D semimetal state with SOC is expected to be found in other TMX3 monolayers, and we confirm it in a TiCl3 monolayer. This provides a different perspective to study the band structure with SOC of the 2D TMX3 family.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000863219400003 Publication Date 2022-09-15  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0003-6951; 1077-3118 ISBN Additional Links UA library record; WoS full record  
  Impact Factor 4 Times cited Open Access OpenAccess  
  Notes Approved Most recent IF: 4  
  Call Number UA @ admin @ c:irua:191541 Serial 7223  
Permanent link to this record
 

 
Author Magalhães Cunha, S. url  openurl
  Title Wave-packet dynamics and electronic transport properties in 2D materials Type Doctoral thesis
  Year (down) 2022 Publication Abbreviated Journal  
  Volume Issue Pages 219 p.  
  Keywords Doctoral thesis; Condensed Matter Theory (CMT)  
  Abstract This piece of work is twofold. First, the time evolution of wave-packets in 2D systems is analyzed by the Split-Operator technique in three different scenarios: in multilayer phosphorene, the transient oscillations in the time-dependent average of position and momentum were observed due to the zitterbewegung effect, and the wave packet propagates non-uniformly along the space deforming itself into an elliptical shape. These results were corroborated by the Green’s function formalism except for large values of the wave-vector and long times; in 2D semiconductor quantum wires (QWs) with anisotropic effective masses and different angle orientations with respect to the anisotropic axis. We have shown that the greater this angle, the smaller is the energy levels spacing implying in an increase of the accessible electronic states. Additionally, for non-null magnetic field, the quantum Hall edge states are significantly affected by the edge orientation. In the anisotropic case damped oscillations in the average values of velocity in both x and y directions where obtained. Theses oscillations are originated by the QW geometry but also from subwavepackets with different momentum orientations, whereas for isotropic QWs the wavepacket disperses without splitting; in the third scenario the split-operator technique was used to study the Landau levels, the wave packet trajectories and velocities of electrons in graphene at low-energy regime described by a modified Dirac equation where the momentum-operator is written in a generalized form as result of applying the position-dependent translation operator formalism (PDTO). In the second part of this thesis, the electronic and tunneling properties of α − T3 lattices were studied. Electrons in these lattices behave analogous to integer-spin Dirac Fermions. The presence of a third atomic site in the unit cell leads to a flat band in the energy spectrum, providing unique electronic and tunneling properties. The presence of a super-periodic potential and the inclusion of symmetry-breaking terms results in deviations of the atomic equivalence between the atomic sites affecting the Dirac points and the band-gap. Small deviations in the equivalence between the atomic sites and the number of barriers change the transmission properties in these lattices. Additionally, new tunneling regions are possible by adjusting the symmetry between the atomic sites and affect the omnidirectional total transmission called super-Klein tunneling observed in these lattices. We compare those results to the tunneling probabilities through regions where the energy spectrum changes from linear with a middle flat band to a hyperbolic dispersion.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos Publication Date  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN ISBN Additional Links UA library record  
  Impact Factor Times cited Open Access  
  Notes Approved Most recent IF: NA  
  Call Number UA @ admin @ c:irua:189191 Serial 7227  
Permanent link to this record
 

 
Author Cai, J.; Griffin, E.; Guarochico-Moreira, V.H.; Barry, D.; Xin, B.; Yagmurcukardes, M.; Zhang, S.; Geim, A.K.; Peeters, F.M.; Lozada-Hidalgo, M. url  doi
openurl 
  Title Wien effect in interfacial water dissociation through proton-permeable graphene electrodes Type A1 Journal article
  Year (down) 2022 Publication Nature communications Abbreviated Journal Nat Commun  
  Volume 13 Issue 1 Pages 5776-5777  
  Keywords A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)  
  Abstract Strong electric fields can accelerate molecular dissociation reactions. The phenomenon known as the Wien effect was previously observed using high-voltage electrolysis cells that produced fields of about 10(7) V m(-1), sufficient to accelerate the dissociation of weakly bound molecules (e.g., organics and weak electrolytes). The observation of the Wien effect for the common case of water dissociation (H2O reversible arrow H+ + OH-) has remained elusive. Here we study the dissociation of interfacial water adjacent to proton-permeable graphene electrodes and observe strong acceleration of the reaction in fields reaching above 10(8) V m(-1). The use of graphene electrodes allows measuring the proton currents arising exclusively from the dissociation of interfacial water, while the electric field driving the reaction is monitored through the carrier density induced in graphene by the same field. The observed exponential increase in proton currents is in quantitative agreement with Onsager's theory. Our results also demonstrate that graphene electrodes can be valuable for the investigation of various interfacial phenomena involving proton transport.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000862552600012 Publication Date 2022-10-01  
  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 16.6 Times cited 3 Open Access OpenAccess  
  Notes Approved Most recent IF: 16.6  
  Call Number UA @ admin @ c:irua:191575 Serial 7228  
Permanent link to this record
 

 
Author McNaughton, B.; Pinto, N.; Perali, A.; Milošević, M.V. url  doi
openurl 
  Title Causes and consequences of ordering and dynamic phases of confined vortex rows in superconducting nanostripes Type A1 Journal article
  Year (down) 2022 Publication Nanomaterials Abbreviated Journal Nanomaterials-Basel  
  Volume 12 Issue 22 Pages 4043-18  
  Keywords A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)  
  Abstract Understanding the behaviour of vortices under nanoscale confinement in superconducting circuits is important for the development of superconducting electronics and quantum technologies. Using numerical simulations based on the Ginzburg-Landau theory for non-homogeneous superconductivity in the presence of magnetic fields, we detail how lateral confinement organises vortices in a long superconducting nanostripe, presenting a phase diagram of vortex configurations as a function of the stripe width and magnetic field. We discuss why the average vortex density is reduced and reveal that confinement influences vortex dynamics in the dissipative regime under sourced electrical current, mapping out transitions between asynchronous and synchronous vortex rows crossing the nanostripe as the current is varied. Synchronous crossings are of particular interest, since they cause single-mode modulations in the voltage drop along the stripe in a high (typically GHz to THz) frequency range.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000887683200001 Publication Date 2022-11-18  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2079-4991 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 5.3 Times cited 2 Open Access OpenAccess  
  Notes Approved Most recent IF: 5.3  
  Call Number UA @ admin @ c:irua:192731 Serial 7286  
Permanent link to this record
 

 
Author Bellizotti Souza, J.C.; Vizarim, N.P.; Reichhardt, C.J.O.; Reichhardt, C.; Venegas, P.A. url  doi
openurl 
  Title Clogging, diode and collective effects of skyrmions in funnel geometries Type A1 Journal article
  Year (down) 2022 Publication New journal of physics Abbreviated Journal New J Phys  
  Volume 24 Issue 10 Pages 103030-14  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract Using a particle-based model, we examine the collective dynamics of skyrmions interacting with a funnel potential under dc driving as the skyrmion density and relative strength of the Magnus and damping terms are varied. For driving in the easy direction, we find that increasing the skyrmion density reduces the average skyrmion velocity due to jamming of skyrmions near the funnel opening, while the Magnus force causes skyrmions to accumulate on one side of the funnel array. For driving in the hard direction, there is a critical skyrmion density below which the skyrmions become trapped. Above this critical value, a clogging effect appears with multiple depinning and repinning states where the skyrmions can rearrange into different clogged configurations, while at higher drives, the velocity-force curves become continuous. When skyrmions pile up near the funnel opening, the effective size of the opening is reduced and the passage of other skyrmions is blocked by the repulsive skyrmion-skyrmion interactions. We observe a strong diode effect in which the critical depinning force is higher and the velocity response is smaller for hard direction driving. As the ratio of Magnus force to dissipative term is varied, the skyrmion velocity varies in a non-linear and non-monotonic way due to the pile up of skyrmions on one side of the funnels. At high Magnus forces, the clogging effect for hard direction driving is diminished.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000873333400001 Publication Date 2022-10-04  
  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 3.3 Times cited Open Access OpenAccess  
  Notes Approved Most recent IF: 3.3  
  Call Number UA @ admin @ c:irua:192178 Serial 7287  
Permanent link to this record
 

 
Author Gurel, T.; Altunay, Y.A.; Bulut, P.; Yildirim, S.; Sevik, C. url  doi
openurl 
  Title Comprehensive investigation of the extremely low lattice thermal conductivity and thermoelectric properties of BaIn₂Te₄ Type A1 Journal article
  Year (down) 2022 Publication Physical review B Abbreviated Journal Phys Rev B  
  Volume 106 Issue 19 Pages 195204-195210  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract Recently, an extremely low lattice thermal conductivity value has been reported for the alkali-based telluride material BaIn2Te4. The value is comparable with low-thermal conductivity metal chalcogenides, and the glass limit is highly intriguing. Therefore, to shed light on this issue, we performed first-principles phonon thermal transport calculations. We predicted highly anisotropic lattice thermal conductivity along different directions via the solution of the linearized phonon Boltzmann transport equation. More importantly, we determined several different factors as the main sources of the predicted ultralow lattice thermal conductivity of this crystal, such as the strong interactions between low-frequency optical phonons and acoustic phonons, small phonon group velocities, and lattice anharmonicity indicated by large negative mode Gruneisen parameters. Along with thermal transport calculations, we also investigated the electronic transport properties by accurately calculating the scattering mechanisms, namely the acoustic deformation potential, ionized impurity, and polar optical scatterings. The inclusion of spin-orbit coupling (SOC) for electronic structure is found to strongly affect the p-type Seebeck coefficients. Finally, we calculated the thermoelectric properties accurately, and the optimal ZT value of p-type doping, which originated from high Seebeck coefficients, was predicted to exceed unity after 700 K and have a direction averaged value of 1.63 (1.76 in the y-direction) at 1000 K around 2 x 1020 cm-3 hole concentration. For n-type doping, a ZT around 3.2 x 1019 cm-3 concentration was predicted to be a direction-averaged value of 1.40 (1.76 in the z-direction) at 1000 K, mostly originating from its high electron mobility. With the experimental evidence of high thermal stability, we showed that the BaIn2Te4 compound has the potential to be a promising mid- to high-temperature thermoelectric material for both p-type and n-type systems with appropriate doping.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000918954800001 Publication Date 2022-11-21  
  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 3.7 Times cited Open Access OpenAccess  
  Notes Approved Most recent IF: 3.7  
  Call Number UA @ admin @ c:irua:194384 Serial 7290  
Permanent link to this record
 

 
Author Gobato, Y.G.; de Brito, C.S.; Chaves, A.; Prosnikov, M.A.; Wozniak, T.; Guo, S.; Barcelos, I.D.; Milošević, M.V.; Withers, F.; Christianen, P.C.M. pdf  url
doi  openurl
  Title Distinctive g-factor of Moire-confined excitons in van der Waals heterostructures Type A1 Journal article
  Year (down) 2022 Publication Nano letters Abbreviated Journal Nano Lett  
  Volume 22 Issue 21 Pages 8641-8641  
  Keywords A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)  
  Abstract We investigated the valley Zeeman splitting of excitonic peaks in the microphotoluminescence (mu PL) spectra of high-quality hBN/WS2/MoSe2/hBN heterostructures under perpendicular magnetic fields up to 20 T. We identify two neutral exciton peaks in the mu PL spectra; the lower-energy peak exhibits a reduced g-factor relative to that of the higher energy peak and much lower than the recently reported values for interlayer excitons in other van der Waals (vdW) heterostructures. We provide evidence that such a discernible g-factor stems from the spatial confinement of the exciton in the potential landscape created by the moire pattern due to lattice mismatch or interlayer twist in heterobilayers. This renders magneto-mu PL an important tool to reach a deeper understanding of the effect of moire patterns on excitonic confinement in vdW heterostructures.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000877287800001 Publication Date 2022-10-24  
  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 3 Open Access OpenAccess  
  Notes Approved Most recent IF: 10.8  
  Call Number UA @ admin @ c:irua:192166 Serial 7298  
Permanent link to this record
 

 
Author Lazarevic, N.; Baum, A.; Milosavljevic, A.; Peis, L.; Stumberger, R.; Bekaert, J.; Solajic, A.; Pesic, J.; Wang, A.; Scepanovic, M.; Abeykoon, A.M.M.; Milošević, M.V.; Petrovic, C.; Popovic, Z.V.; Hackl, R. url  doi
openurl 
  Title Evolution of lattice, spin, and charge properties across the phase diagram of Fe1-xSx Type A1 Journal article
  Year (down) 2022 Publication Physical review B Abbreviated Journal Phys Rev B  
  Volume 106 Issue 9 Pages 094510-94519  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract A Raman scattering study covering the entire substitution range of the FeSe1-xSx solid solution is presented. Data were taken as a function of sulfur concentration x for 0 <= x <= 1, of temperature and of scattering symmetry. All types of excitations including phonons, spins, and charges are analyzed in detail. It is observed that the energy and width of the iron-related B-1g phonon mode vary continuously across the entire range of sulfur substitution. The A(1g) chalcogenide mode disappears above x = 0.23 and reappears at a much higher energy for x = 0.69. In a similar way the spectral features appearing at finite doping in A(1g) symmetry vary discontinuously. The magnetic excitation centered at approximately 500 cm(-1) disappears above x = 0.23 where the A(1g) lattice excitations exhibit a discontinuous change in energy. The low-energy mode associated with fluctuations displays maximal intensity at the nematostructural transition and thus tracks the phase boundary.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000917933500004 Publication Date 2022-09-19  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2469-9969; 2469-9950 ISBN Additional Links UA library record; WoS full record  
  Impact Factor 3.7 Times cited Open Access OpenAccess  
  Notes Approved Most recent IF: 3.7  
  Call Number UA @ admin @ c:irua:194397 Serial 7304  
Permanent link to this record
 

 
Author Jiang, J.; Milošević, M.V.; Wang, Y.-L.; Xiao, Z.-L.; Peeters, F.M.; Chen, Q.-H. url  doi
openurl 
  Title Field-free superconducting diode in a magnetically nanostructured superconductor Type A1 Journal article
  Year (down) 2022 Publication Physical review applied Abbreviated Journal Phys Rev Appl  
  Volume 18 Issue 3 Pages 034064-34069  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract A strong superconducting diode effect (SDE) is revealed in a thin superconducting film periodically nanostructured with magnetic dots. The SDE is caused by the current-activated dissipation mitigated by vortex-antivortex pairs (VAPs), which periodically nucleate under the dots, move and annihilate in the superconductor-eventually driving the system to the high-resistive state. Inversing the polarity of the applied current destimulates the nucleation of VAPs, the system remains superconducting up to far larger currents, leading to the pronounced diodic response. Our dissipative Ginzburg-Landau simulations detail the involved processes, and provide reliable geometric and parametric ranges for the experimental realiza-tion of such a nonvolatile superconducting diode, which operates in the absence of any applied magnetic field while being fluxonic by design.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000870234200001 Publication Date 2022-09-23  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2331-7019 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 4.6 Times cited 2 Open Access OpenAccess  
  Notes Approved Most recent IF: 4.6  
  Call Number UA @ admin @ c:irua:191539 Serial 7307  
Permanent link to this record
 

 
Author Zhou, Z.; Tan, Y.; Yang, Q.; Bera, A.; Xiong, Z.; Yagmurcukardes, M.; Kim, M.; Zou, Y.; Wang, G.; Mishchenko, A.; Timokhin, I.; Wang, C.; Wang, H.; Yang, C.; Lu, Y.; Boya, R.; Liao, H.; Haigh, S.; Liu, H.; Peeters, F.M.; Li, Y.; Geim, A.K.; Hu, S. url  doi
openurl 
  Title Gas permeation through graphdiyne-based nanoporous membranes Type A1 Journal article
  Year (down) 2022 Publication Nature communications Abbreviated Journal Nat Commun  
  Volume 13 Issue 1 Pages 4031-4036  
  Keywords A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)  
  Abstract Nanoporous membranes based on two dimensional materials are predicted to provide highly selective gas transport in combination with extreme permeance. Here we investigate membranes made from multilayer graphdiyne, a graphene-like crystal with a larger unit cell. Despite being nearly a hundred of nanometers thick, the membranes allow fast, Knudsen-type permeation of light gases such as helium and hydrogen whereas heavy noble gases like xenon exhibit strongly suppressed flows. Using isotope and cryogenic temperature measurements, the seemingly conflicting characteristics are explained by a high density of straight-through holes (direct porosity of similar to 0.1%), in which heavy atoms are adsorbed on the walls, partially blocking Knudsen flows. Our work offers important insights into intricate transport mechanisms playing a role at nanoscale.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000918423100001 Publication Date 2022-07-12  
  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 16.6 Times cited 10 Open Access OpenAccess  
  Notes Approved Most recent IF: 16.6  
  Call Number UA @ admin @ c:irua:194402 Serial 7308  
Permanent link to this record
 

 
Author Yorulmaz, U.; Šabani, D.; Yagmurcukardes, M.; Sevik, C.; Milošević, M.V. pdf  doi
openurl 
  Title High-throughput analysis of tetragonal transition metal Xenes Type A1 Journal article
  Year (down) 2022 Publication Physical chemistry, chemical physics Abbreviated Journal Phys Chem Chem Phys  
  Volume 24 Issue 48 Pages 29406-29412  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract We report a high-throughput first-principles characterization of the structural, mechanical, electronic, and vibrational properties of tetragonal single-layer transition metal Xenes (t-TMXs). Our calculations revealed 22 dynamically, mechanically and chemically stable structures among the 96 possible free-standing layers present in the t-TMX family. As a fingerprint for their structural identification, we identified four characteristic Raman active phonon modes, namely three in-plane and one out-of-plane optical branches, with various intensities and frequencies depending on the material in question. Spin-polarized electronic calculations demonstrated that anti-ferromagnetic (AFM) metals, ferromagnetic (FM) metals, AFM semiconductors, and non-magnetic semiconductor materials exist within this family, evidencing the potential of t-TMXs for further use in multifunctional heterostructures.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000892446100001 Publication Date 2022-11-30  
  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 1 Open Access Not_Open_Access  
  Notes Approved Most recent IF: 3.3  
  Call Number UA @ admin @ c:irua:192762 Serial 7310  
Permanent link to this record
 

 
Author Deylgat, E.; Chen, E.; Fischetti, M.V.; Sorée, B.; Vandenberghe, W.G. pdf  doi
openurl 
  Title Image-force barrier lowering in top- and side-contacted two-dimensional materials Type A1 Journal article
  Year (down) 2022 Publication Solid state electronics Abbreviated Journal Solid State Electron  
  Volume 198 Issue Pages 108458-4  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract We compare the image-force barrier lowering (IFBL) and calculate the resulting contact resistance for four different metal-dielectric-two-dimensional (2D) material configurations. We analyze edge contacts in three different geometries (a homogeneous dielectric throughout, including the 2D layer; a homogeneous dielectric surrounding the 2D layer, both ungated and back gated) and also a top-contact assuming a homogeneous dielectric. The image potential energy of each configuration is determined and added to the Schottky energy barrier which is calculated assuming a textbook Schottky potential. For each configuration, the contact resistivity is calculated using the WKB approximation and the effective mass approximation using either SiO2 or HfO2 as the surrounding dielectric. We obtain the lowest contact resistance of 1 k Omega mu m by n-type doping an edge contacted transition metal-dichalcogenide (TMD) monolayer, sandwiched between SiO2 dielectric, with similar to 1012 cm-2 donor atoms. When this optimal configuration is used, the contact resistance is lowered by a factor of 50 compared to the situation when the IFBL is not considered.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000876289800003 Publication Date 2022-09-22  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0038-1101 ISBN Additional Links UA library record; WoS full record  
  Impact Factor 1.7 Times cited Open Access Not_Open_Access  
  Notes Approved Most recent IF: 1.7  
  Call Number UA @ admin @ c:irua:191556 Serial 7312  
Permanent link to this record
 

 
Author Pascucci, F.; Conti, S.; Neilson, D.; Tempère, J.; Perali, A. url  doi
openurl 
  Title Josephson effect as a signature of electron-hole superfluidity in bilayers of van der Waals heterostructures Type A1 Journal article
  Year (down) 2022 Publication Physical review B Abbreviated Journal Phys Rev B  
  Volume 106 Issue 22 Pages L220503-6  
  Keywords A1 Journal article; Theory of quantum systems and complex systems; Condensed Matter Theory (CMT)  
  Abstract We investigate a Josephson junction in an electron-hole superfluid in a double-layer transition metal dichalco-genide heterostructure. The observation of a critical tunneling current is a clear signature of superfluidity. In addition, we find the BCS-BEC crossover physics in the narrow barrier region controls the critical current across the entire system. The corresponding critical velocity, which is measurable in this system, has a maximum when the excitations pass from bosonic to fermionic. Remarkably, this occurs for the density at the boundary of the BEC to BCS-BEC crossover regime determined from the condensate fraction. This provides, in a semiconductor system, an experimental way to determine the position of this boundary.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000903924400007 Publication Date  
  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 OpenAccess  
  Notes Approved Most recent IF: 3.7  
  Call Number UA @ admin @ c:irua:193402 Serial 7316  
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Author Nulens, L.; Dausy, H.; Wyszynski, M.J.; Raes, B.; Van Bael, M.J.; Milošević, M.V.; Van de Vondel, J. url  doi
openurl 
  Title Metastable states and hidden phase slips in nanobridge SQUIDs Type A1 Journal article
  Year (down) 2022 Publication Physical review B Abbreviated Journal Phys Rev B  
  Volume 106 Issue 13 Pages 134518-134519  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract We fabricated an asymmetric nanoscale SQUID consisting of one nanobridge weak link and one Dayem bridge weak link. The current phase relation of these particular weak links is characterized by multivaluedness and linearity. While the latter is responsible for a particular magnetic field dependence of the critical current (so-called vorticity diamonds), the former enables the possibility of different vorticity states (phase winding numbers) existing at one magnetic field value. In experiments the observed critical current value is stochastic in nature, does not necessarily coincide with the current associated with the lowest energy state and critically depends on the measurement conditions. In this paper, we unravel the origin of the observed metastability as a result of the phase dynamics happening during the freezing process and while sweeping the current. Moreover, we employ special measurement protocols to prepare the desired vorticity state and identify the (hidden) phase slip dynamics ruling the detected state of these nanodevices. In order to gain insights into the dynamics of the condensate and, more specifically the hidden phase slips, we performed time-dependent Ginzburg-Landau simulations.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000904657300007 Publication Date 2022-10-31  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2469-9969; 2469-9950 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.7 Times cited 1 Open Access OpenAccess  
  Notes Approved Most recent IF: 3.7  
  Call Number UA @ admin @ c:irua:193393 Serial 7321  
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Author Han, S.; Tang, C.S.; Li, L.; Liu, Y.; Liu, H.; Gou, J.; Wu, J.; Zhou, D.; Yang, P.; Diao, C.; Ji, J.; Bao, J.; Zhang, L.; Zhao, M.; Milošević, M.V.; Guo, Y.; Tian, L.; Breese, M.B.H.; Cao, G.; Cai, C.; Wee, A.T.S.; Yin, X. pdf  url
doi  openurl
  Title Orbital-hybridization-driven charge density wave transition in CsV₃Sb₅ kagome superconductor Type A1 Journal article
  Year (down) 2022 Publication Advanced materials Abbreviated Journal Adv Mater  
  Volume Issue Pages 1-9  
  Keywords A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)  
  Abstract Owing to its inherent non-trivial geometry, the unique structural motif of the recently discovered kagome topological superconductor AV(3)Sb(5) (A = K, Rb, Cs) is an ideal host of diverse topologically non-trivial phenomena, including giant anomalous Hall conductivity, topological charge order, charge density wave (CDW), and unconventional superconductivity. Despite possessing a normal-state CDW order in the form of topological chiral charge order and diverse superconducting gaps structures, it remains unclear how fundamental atomic-level properties and many-body effects including Fermi surface nesting, electron-phonon coupling, and orbital hybridization contribute to these symmetry-breaking phenomena. Here, the direct participation of the V3d-Sb5p orbital hybridization in mediating the CDW phase transition in CsV3Sb5 is reported. The combination of temperature-dependent X-ray absorption and first-principles studies clearly indicates the inverse Star-of-David structure as the preferred reconstruction in the low-temperature CDW phase. The results highlight the critical role that Sb orbitals play and establish orbital hybridization as the direct mediator of the CDW states and structural transition dynamics in kagome unconventional superconductors. This is a significant step toward the fundamental understanding and control of the emerging correlated phases from the kagome lattice through the orbital interactions and provides promising approaches to novel regimes in unconventional orders and topology.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000903664200001 Publication Date 2022-12-05  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0935-9648 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 29.4 Times cited 1 Open Access OpenAccess  
  Notes Approved Most recent IF: 29.4  
  Call Number UA @ admin @ c:irua:193500 Serial 7328  
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Author Pandey, T.; Du, M.-H.; Parker, D.S.; Lindsay, L. pdf  doi
openurl 
  Title Origin of ultralow phonon transport and strong anharmonicity in lead-free halide perovskites Type A1 Journal article
  Year (down) 2022 Publication Materials Today Physics Abbreviated Journal  
  Volume 28 Issue Pages 100881-10  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract All-inorganic lead-free halide double perovskites offer a promising avenue toward non-toxic, stable optoelec-tronic materials, properties that are missing in their prominent lead-containing counterparts. Their large ther-mopowers and high carrier mobilities also make them promising for thermoelectric applications. Here, we present a first-principles study of the lattice vibrations and thermal transport behaviors of Cs2SnI6 and gamma-CsSnI3, two prototypical compounds in this materials class. We show that conventional static zero temperature density functional theory (DFT) calculations severely underestimate the lattice thermal conductivities (kappa l) of these compounds, indicating the importance of dynamical effects. By calculating anharmonic renormalized phonon dispersions, we show that some optic phonons significantly harden with increasing temperature (T), which reduces the scattering of heat carrying phonons and enhances calculated kappa l values when compared with standard zero temperature DFT. Furthermore, we demonstrate that coherence contributions to kappa l, arising from wave like phonon tunneling, are important in both compounds. Overall, calculated kappa l with temperature-dependent inter-atomic force constants, built from particle and coherence contributions, are in good agreement with available measured data, for both magnitude and temperature dependence. Large anharmonicity combined with low phonon group velocities yield ultralow kappa l values, with room temperature values of 0.26 W/m-K and 0.72 W/m-K predicted for Cs2SnI6 and gamma-CsSnI3, respectively. We further show that the lattice dynamics of these compounds are highly anharmonic, largely mediated by rotation of the SnI6 octahedra and localized modes originating from Cs rattling motion. These thermal characteristics combined with their previously computed excellent electronic properties make these perovskites promising candidates for optoelectronic and room temperature thermoelectric applications.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000876484300002 Publication Date 2022-10-10  
  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 11.5 Times cited Open Access Not_Open_Access  
  Notes Approved Most recent IF: 11.5  
  Call Number UA @ admin @ c:irua:192139 Serial 7329  
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Author Cai, J.; Griffin, E.; Guarochico-Moreira, V.; Barry, D.; Xin, B.; Huang, S.; Geim, A.K.; Peeters, F.M.; Lozada-Hidalgo, M. url  doi
openurl 
  Title Photoaccelerated water dissociation across one-atom-thick electrodes Type A1 Journal article
  Year (down) 2022 Publication Nano letters Abbreviated Journal Nano Lett  
  Volume 22 Issue 23 Pages 9566-9570  
  Keywords A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)  
  Abstract Recent experiments demonstrated that interfacial water dissociation (H2O ⇆ H+ + OH-) could be accelerated exponentially by an electric field applied to graphene electrodes, a phenomenon related to the Wien effect. Here we report an order-of-magnitude acceleration of the interfacial water dissociation reaction under visible-light illumination. This process is accompanied by spatial separation of protons and hydroxide ions across one-atom-thick graphene and enhanced by strong interfacial electric fields. The found photoeffect is attributed to the combination of graphene's perfect selectivity with respect to protons, which prevents proton-hydroxide recombination, and to proton transport acceleration by the Wien effect, which occurs in synchrony with the water dissociation reaction. Our findings provide fundamental insights into ion dynamics near atomically thin proton-selective interfaces and suggest that strong interfacial fields can enhance and tune very fast ionic processes, which is of relevance for applications in photocatalysis and designing reconfigurable materials.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000892112200001 Publication Date 2022-11-30  
  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 Open Access OpenAccess  
  Notes Approved Most recent IF: 10.8  
  Call Number UA @ admin @ c:irua:192759 Serial 7330  
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Author Reichhardt, C.; Reichhardt, C.J.O.; Milošević, M.V. url  doi
openurl 
  Title Statics and dynamics of skyrmions interacting with disorder and nanostructures Type A1 Journal article
  Year (down) 2022 Publication Reviews of modern physics Abbreviated Journal Rev Mod Phys  
  Volume 94 Issue 3 Pages 035005-35061  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract Magnetic skyrmions are topologically stable nanoscale particlelike objects that were discovered in 2009. Since that time, intense research interest in the field has led to the identification of numerous compounds that support skyrmions over a range of conditions spanning from cryogenic to room temperatures. Skyrmions can be set into motion under various types of driving, and the combination of their size, stability, and dynamics makes them ideal candidates for numerous applications. At the same time, skyrmions represent a new class of system in which the energy scales of the skyrmion-skyrmion interactions, sample disorder, temperature, and drive can compete. A growing body of work indicates that the static and dynamic states of skyrmions can be influenced strongly by pinning or disorder in the sample; thus, an understanding of such effects is essential for the eventual use of skyrmions in applications. The current state of knowledge regarding individual skyrmions and skyrmion assemblies interacting with quenched disorder or pinning is reviewed. The microscopic mechanisms for skyrmion pinning, including the repulsive and attractive interactions that can arise from impurities, grain boundaries, or nanostructures, are outlined. This is followed by descriptions of depinning phenomena, sliding states over disorder, the effect of pinning on the skyrmion Hall angle, the competition between thermal and pinning effects, the control of skyrmion motion using ordered potential landscapes such as one-or two-dimensional periodic asymmetric substrates, the creation of skyrmion diodes, and skyrmion ratchet effects. Highlighted are the distinctions arising from internal modes and the strong gyrotropic or Magnus forces that cause the dynamical states of skyrmions to differ from those of other systems with pinning, such as vortices in type-II superconductors, charge density waves, or colloidal particles. Throughout this review future directions and open questions related to the and in are also discussed.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000861559900001 Publication Date 2022-09-20  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0034-6861; 1539-0756 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 44.1 Times cited 12 Open Access OpenAccess  
  Notes Approved Most recent IF: 44.1  
  Call Number UA @ admin @ c:irua:191507 Serial 7339  
Permanent link to this record
 

 
Author Seyedmohammadzadeh, M.; Sevik, C.; Guelseren, O. url  doi
openurl 
  Title Two-dimensional heterostructures formed by graphenelike ZnO and MgO monolayers for optoelectronic applications Type A1 Journal article
  Year (down) 2022 Publication Physical review materials Abbreviated Journal  
  Volume 6 Issue 10 Pages 104004-104013  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract Two-dimensional heterostructures are an emerging class of materials for novel applications because of extensive engineering potential by tailoring intriguing properties of different layers as well as the ones arising from their interface. A systematic investigation of mechanical, electronic, and optical properties of possible heterostructures formed by bilayer structures graphenelike ZnO and MgO monolayers is presented. Different functionality of each layer makes these heterostructures very appealing for device applications. ZnO layer is convenient for electron transport in these structures, while MgO layer improves electron collection. At the outset, all of the four possible stacking configurations across the heterostructure are mechanically stable. In addition, stability analysis using phonon dispersion reveals that the AB stacking formed by placing the Mg atom on top of the O atom of the ZnO layer is also dynamically stable at zero temperature. Henceforth, we have investigated the optical properties of these stable heterostructures by applying many-body perturbation theory within the framework of GW approximation and solving the Bethe-Salpeter equation. It is demonstrated that strong excitonic effects reduce the optical band gap to the visible light spectrum range. These results show that this new two-dimensional form of ZnO/MgO heterostructures open an avenue for novel optoelectronic device applications.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000877514900005 Publication Date 2022-10-24  
  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 OpenAccess  
  Notes Approved Most recent IF: 3.4  
  Call Number UA @ admin @ c:irua:192167 Serial 7346  
Permanent link to this record
 

 
Author Blundo, E.; Faria, P.E., Jr.; Surrente, A.; Pettinari, G.; Prosnikov, M.A.; Olkowska-Pucko, K.; Zollner, K.; Wozniak, T.; Chaves, A.; Kazimierczuk, T.; Felici, M.; Babinski, A.; Molas, M.R.; Christianen, P.C.M.; Fabian, J.; Polimeni, A. url  doi
openurl 
  Title Strain-Induced Exciton Hybridization in WS2 Monolayers Unveiled by Zeeman-Splitting Measurements Type A1 Journal article
  Year (down) 2022 Publication Physical review letters Abbreviated Journal  
  Volume 129 Issue 6 Pages 067402  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract Mechanical deformations and ensuing strain are routinely exploited to tune the band gap energy and to enhance the functionalities of two-dimensional crystals. In this Letter, we show that strain leads also to a strong modification of the exciton magnetic moment in WS2 monolayers. Zeeman-splitting measurements under magnetic fields up to 28.5 T were performed on single, one-layer-thick WS2 microbubbles. The strain of the bubbles causes a hybridization of k-space direct and indirect excitons resulting in a sizable decrease in the modulus of they factor of the ground-state exciton. These findings indicate that strain may have major effects on the way the valley number of excitons can be used to process binary information in two-dimensional crystals.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000842367600007 Publication Date 2022-08-04  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0031-9007; 1079-7114 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor Times cited Open Access OpenAccess  
  Notes Approved no  
  Call Number UA @ admin @ c:irua:198538 Serial 8936  
Permanent link to this record
 

 
Author Foumani, A.A.; Forster, D.J.; Ghorbanfekr, H.; Weber, R.; Graf, T.; Niknam, A.R. pdf  doi
openurl 
  Title Atomistic simulation of ultra-short pulsed laser ablation of metals with single and double pulses : an investigation of the re-deposition phenomenon Type A1 Journal article
  Year (down) 2021 Publication Applied Surface Science Abbreviated Journal Appl Surf Sci  
  Volume 537 Issue Pages 147775  
  Keywords A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract The demand for higher throughput in the processing of materials with ultra-short pulsed lasers has motivated studies on the use of double pulses (DP). It has been observed in such studies that at relatively high time delays between the two pulses, the ablated volume is lower than that for a single pulse (SP). This has been attributed to the shielding of the second pulse and the re-deposition of the material removed by the first pulse. The investigation of re-deposition in copper with the aid of atomistic simulations is the main objective of this study. Nevertheless, a computational investigation of SP-ablation and experimental measurement of the SP-ablation depths and threshold fluence are also covered. The applied computational apparatus comprises a combination of molecular dynamics with the two-temperature model and the Helmholtz wave equation. The analysis of the simulation results shows that the derived quantities like the SP-ablation threshold fluence and the ratio of DP ablation depth to SP-ablation depth are in agreement with the experimental values. An important finding of this study is that the characteristics of the re-deposition process are highly dependent on the fluence.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000582798700006 Publication Date 2020-09-13  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0169-4332 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.387 Times cited 2 Open Access Not_Open_Access  
  Notes ; The authors thank the Center for High-Performance Computing at Shahid Beheshti University of Iran (SARMAD) for making available the computational resources required for this work. ; Approved Most recent IF: 3.387  
  Call Number UA @ admin @ c:irua:174299 Serial 6683  
Permanent link to this record
 

 
Author Tiwari, S.; Van de Put, M.L.; Sorée, B.; Vandenberghe, W.G. url  doi
openurl 
  Title Critical behavior of the ferromagnets CrI₃, CrBr₃, and CrGeTe₃ and the antiferromagnet FeCl₂ : a detailed first-principles study Type A1 Journal article
  Year (down) 2021 Publication Physical Review B Abbreviated Journal Phys Rev B  
  Volume 103 Issue 1 Pages 014432  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract We calculate the Curie temperature of layered ferromagnets, chromium tri-iodide (CrI3), chromium tri-bromide (CrBr3), chromium germanium tri-telluride (CrGeTe3), and the Ned temperature of a layered antiferromagnet iron di-chloride (FeCl2), using first-principles density functional theory calculations and Monte Carlo simulations. We develop a computational method to model the magnetic interactions in layered magnetic materials and calculate their critical temperature. We provide a unified method to obtain the magnetic exchange parameters (J) for an effective Heisenberg Hamiltonian from first principles, taking into account both the magnetic ansiotropy as well as the out-of-plane interactions. We obtain the magnetic phase change behavior, in particular the critical temperature, from the susceptibility and the specific-heat, calculated using the three-dimensional Monte Carlo (METROPOLIS) algorithm. The calculated Curie temperatures for ferromagnetic materials (CrI3, CrBr3, and CrGeTe3), match well with experimental values. We show that the interlayer interaction in bulk CrI3 with R (3) over bar stacking is significantly stronger than the C2/m stacking, in line with experimental observations. We show that the strong interlayer interaction in R (3) over bar CrI3 results in a competition between the in-plane and the out-of-plane magnetic easy axes. Finally, we calculate the Ned temperature of FeCl2 to be 47 +/- 8 K and show that the magnetic phase transition in FeCl2 occurs in two steps with a high-temperature intralayer ferromagnetic phase transition and a low-temperature interlayer antiferromagnetic phase transition.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000609012000002 Publication Date 2021-01-20  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2469-9969; 2469-9950 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.836 Times cited Open Access OpenAccess  
  Notes ; The project or effort depicted was or is sponsored by the Department of Defense, Defense Threat Reduction Agency Grant No. HDTRA1-18-1-0018. The content of the information does not necessarily reflect the position or the policy of the federal government, and no official endorsement should be inferred. This work was supported by imec's Industrial Affiliation Program. ; Approved Most recent IF: 3.836  
  Call Number UA @ admin @ c:irua:176081 Serial 6686  
Permanent link to this record
 

 
Author Lavor, I.R.; da Costa, D.R.; Chaves, A.; Sena, S.H.R.; Farias, G.A.; Van Duppen, B.; Peeters, F.M. pdf  url
doi  openurl
  Title Effect of zitterbewegung on the propagation of wave packets in ABC-stacked multilayer graphene : an analytical and computational approach Type A1 Journal article
  Year (down) 2021 Publication Journal Of Physics-Condensed Matter Abbreviated Journal J Phys-Condens Mat  
  Volume 33 Issue 9 Pages 095503  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract The time evolution of a low-energy two-dimensional Gaussian wave packet in ABC-stacked n-layer graphene (ABC-NLG) is investigated. Expectation values of the position (x, y) of center-of-mass and the total probability densities of the wave packet are calculated analytically using the Green's function method. These results are confirmed using an alternative numerical method based on the split-operator technique within the Dirac approach for ABC-NLG, which additionally allows to include external fields and potentials. The main features of the zitterbewegung (trembling motion) of wave packets in graphene are demonstrated and are found to depend not only on the wave packet width and initial pseudospin polarization, but also on the number of layers. Moreover, the analytical and numerical methods proposed here allow to investigate wave packet dynamics in graphene systems with an arbitrary number of layers and arbitrary potential landscapes.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000599465000001 Publication Date 2020-11-25  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0953-8984 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 2.649 Times cited 3 Open Access OpenAccess  
  Notes ; Discussions with D J P de Sousa and J M Pereira Jr are gratefully acknowledged. This work was financially supported by the Brazilian Council for Research (CNPq), under the PQ and PRONEX/FUNCAP programs, and by CAPES. One of us (BVD) is supported by the FWO-Vl. DRC is supported by CNPq Grant Nos. 310019/2018-4 and 437067/2018-1. ; Approved Most recent IF: 2.649  
  Call Number UA @ admin @ c:irua:174953 Serial 6687  
Permanent link to this record
 

 
Author Bafekry, A.; Yagmurcukardes, M.; Shahrokhi, M.; Ghergherehchi, M.; Kim, D.; Mortazavi, B. pdf  doi
openurl 
  Title Electro-optical and mechanical properties of Zinc antimonide (ZnSb) monolayer and bilayer : a first-principles study Type A1 Journal article
  Year (down) 2021 Publication Applied Surface Science Abbreviated Journal Appl Surf Sci  
  Volume 540 Issue 1 Pages 148289  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract Latest synthesis of ZnSb monolayer, encouraged us to conduct density functional theory (DFT) simulations in order to study the structural, magnetic, electronic/optical and mechanical features of the sp2-hybridized honeycomb ZnSb monolayer (ML-ZnSb) and bilayer (BL-ZnSb). Our structural optimizations reveal that ML-ZnSb is an anisotropic hexagonal structure while BL-ZnSb is composed of shifted ZnSb layers which are covalently binded. ML-ZnSb is found to be a ferromagnetic metal, in contrast BL-ZnSb has a non-magnetic indirect band gap semiconducting ground state. For the in-plane polarization, first absorption peak of ML-ZnSb and BL-ZnSb confirm the absorbance of the light within the infrared domain wand visible range, respectively. Moreover, our results reveal that the layer-layer chemical bonding in BL-ZnSb significantly enhances the mechanical response of ML-ZnSb whose in-plane stiness is the smallest among all 2D materials (2DM). Notably, the strong in-plane anisotropy of ML-ZnSb in its stiness reduces in BL-ZnSb.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000599883200005 Publication Date 2020-11-09  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0169-4332 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.387 Times cited 1 Open Access Not_Open_Access  
  Notes ; This work was supported by the National Research Foundation of Korea (NRF) grant funded by the Korea government (MSIT) (NRF-2017R1A2B2011989). Computational resources were provided by the Flemish Supercomputer Center (VSC). M.Y. is supported by the Flemish Science Foundation (FWO-Vl) by a postdoctoral fellowship. B.M. and X. Z. appreciate the funding by the Deutsche Forschungsgemeinschaft (DFG, German Research Foundation) under Germanys Excellence Strategy within the Cluster of Excellence PhoenixD (EXC 2122, Project ID 390833453). ; Approved Most recent IF: 3.387  
  Call Number UA @ admin @ c:irua:174956 Serial 6688  
Permanent link to this record
 

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