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Author Osca, J.; Sorée, B. doi  openurl
  Title Torque field and skyrmion motion by spin transfer torque in a quasi-2D interface in presence of strong spin-orbit interaction Type A1 Journal article
  Year 2021 Publication Journal Of Applied Physics Abbreviated Journal J Appl Phys  
  Volume 130 Issue 13 Pages 133903  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract We investigate the torque field and skyrmion motion at an interface between a ferromagnet hosting a skyrmion and a material with a strong spin-orbit interaction. We analyze both semiconductor materials and topological insulators using a Hamiltonian model that includes a linear term. The spin torque-inducing current is considered to flow in the single band limit; therefore, a quantum model of current is used. Skyrmion motion due to spin transfer torque proves to be more difficult in the presence of a spin-orbit interaction in the case where only interface in-plane currents are present. However, edge effects in narrow nanowires can be used to drive the skyrmion motion and to exert a limited control on its motion direction. We also show the differences and similarities between torque fields due to electric current in the many and single band limits. Published under an exclusive license by AIP Publishing.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000755090400003 Publication Date 2021-10-07  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0021-8979; 1089-7550 ISBN Additional Links (down) UA library record; WoS full record; WoS citing articles  
  Impact Factor 2.068 Times cited Open Access Not_Open_Access  
  Notes Approved Most recent IF: 2.068  
  Call Number UA @ admin @ c:irua:186452 Serial 7034  
Permanent link to this record
 

 
Author Hassani, H.; Partoens, B.; Bousquet, E.; Ghosez, P. doi  openurl
  Title First-principles study of lattice dynamical properties of the room-temperature P2₁/n and ground-state P2₁/c phases of WO₃ Type A1 Journal article
  Year 2022 Publication Physical review B Abbreviated Journal Phys Rev B  
  Volume 105 Issue 1 Pages 014107  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract Using first-principles density functional theory, we investigate the dynamical properties of the roomtemperature P21/n and ground-state P21/c phases of WO3. As a preliminary step, we assess the validity of various standard and hybrid functionals, concluding that the best description is achieved with the B1-WC hybrid functional while a reliable description can also be provided using the standard LDA functional. We also carefully rediscuss the structure and energetics of all experimentally observed and a few hypothetical metastable phases in order to provide deeper insight into the unusual sequence of phase transition of WO3 with temperature. Then, we provide a comprehensive theoretical study of the lattice dynamical properties of the P21/n and P21/c phases, reporting zone-center phonons, infrared and Raman spectra, as well as the full phonon dispersion curves, which attest to the dynamical stability of both phases. We carefully discuss the spectra, explaining the physical origin of their main features and evolution from one phase to another. We reveal a systematic connection between the dynamical and structural properties of WO3, highlighting that the number of peaks in the high-frequency range of the Raman spectrum appears as a fingerprint of the number of antipolar distortions that are present in the structure and a practical way to discriminate between the different phases.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000747398100004 Publication Date 2022-01-24  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2469-9969; 2469-9950 ISBN Additional Links (down) UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.7 Times cited 5 Open Access Not_Open_Access  
  Notes Approved Most recent IF: 3.7  
  Call Number UA @ admin @ c:irua:186388 Serial 6994  
Permanent link to this record
 

 
Author Wang, J.; Van Pottelberge, R.; Zhao, W.-S.; Peeters, F.M. doi  openurl
  Title Coulomb impurity on a Dice lattice : atomic collapse and bound states Type A1 Journal article
  Year 2022 Publication Physical review B Abbreviated Journal Phys Rev B  
  Volume 105 Issue 3 Pages 035427  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract The modification of the quantum states in a Dice lattice due to a Coulomb impurity are investigated. The energy-band structure of a pristine Dice lattice consists of a Dirac cone and a flat band at the Dirac point. We use the tight-binding formalism and find that the flat band states transform into a set of discrete bound states whose electron density is localized on a ring around the impurity mainly on two of the three sublattices. Its energy is proportional to the strength of the Coulomb impurity. Beyond a critical strength of the Coulomb potential atomic collapse states appear that have some similarity with those found in graphene with the difference that the flat band states contribute with an additional ringlike electron density that is spatially decoupled from the atomic collapse part. At large value of the strength of the Coulomb impurity the flat band bound states anticross with the atomic collapse states.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000749375200002 Publication Date 2022-01-28  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2469-9969; 2469-9950 ISBN Additional Links (down) UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.7 Times cited 1 Open Access Not_Open_Access  
  Notes Approved Most recent IF: 3.7  
  Call Number UA @ admin @ c:irua:186387 Serial 6977  
Permanent link to this record
 

 
Author Lee, Y.; Forte, J.D.'arf S.; Chaves, A.; Kumar, A.; Tran, T.T.; Kim, Y.; Roy, S.; Taniguchi, T.; Watanabe, K.; Chernikov, A.; Jang, J.I.; Low, T.; Kim, J. url  doi
openurl 
  Title Boosting quantum yields in two-dimensional semiconductors via proximal metal plates Type A1 Journal article
  Year 2021 Publication Nature Communications Abbreviated Journal Nat Commun  
  Volume 12 Issue 1 Pages 7095  
  Keywords A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)  
  Abstract The short exciton lifetime and strong exciton-exciton interaction in transition metal dichalcogenides limit the efficiency of exciton emission. Here, the authors show that exciton-exciton interaction in monolayer WS2 can be screened using proximal metal plates, leading to an improved quantum yield. Monolayer transition metal dichalcogenides (1L-TMDs) have tremendous potential as atomically thin, direct bandgap semiconductors that can be used as convenient building blocks for quantum photonic devices. However, the short exciton lifetime due to the defect traps and the strong exciton-exciton interaction in TMDs has significantly limited the efficiency of exciton emission from this class of materials. Here, we show that exciton-exciton interaction in 1L-WS2 can be effectively screened using an ultra-flat Au film substrate separated by multilayers of hexagonal boron nitride. Under this geometry, induced dipolar exciton-exciton interaction becomes quadrupole-quadrupole interaction because of effective image dipoles formed within the metal. The suppressed exciton-exciton interaction leads to a significantly improved quantum yield by an order of magnitude, which is also accompanied by a reduction in the exciton-exciton annihilation (EEA) rate, as confirmed by time-resolved optical measurements. A theoretical model accounting for the screening of the dipole-dipole interaction is in a good agreement with the dependence of EEA on exciton densities. Our results suggest that fundamental EEA processes in the TMD can be engineered through proximal metallic screening, which represents a practical approach towards high-efficiency 2D light emitters.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000728559600014 Publication Date 2021-12-07  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2041-1723 ISBN Additional Links (down) UA library record; WoS full record; WoS citing articles  
  Impact Factor 12.124 Times cited Open Access OpenAccess  
  Notes Approved Most recent IF: 12.124  
  Call Number UA @ admin @ c:irua:184870 Serial 7566  
Permanent link to this record
 

 
Author Sun, P.Z.; Yagmurcukardes, M.; Zhang, R.; Kuang, W.J.; Lozada-Hidalgo, M.; Liu, B.L.; Cheng, H.-M.; Wang, F.C.; Peeters, F.M.; Grigorieva, I.V.; Geim, A.K. url  doi
openurl 
  Title Exponentially selective molecular sieving through angstrom pores Type A1 Journal article
  Year 2021 Publication Nature Communications Abbreviated Journal Nat Commun  
  Volume 12 Issue 1 Pages 7170  
  Keywords A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)  
  Abstract Two-dimensional crystals with angstrom-scale pores are widely considered as candidates for a next generation of molecular separation technologies aiming to provide extreme, exponentially large selectivity combined with high flow rates. No such pores have been demonstrated experimentally. Here we study gas transport through individual graphene pores created by low intensity exposure to low kV electrons. Helium and hydrogen permeate easily through these pores whereas larger species such as xenon and methane are practically blocked. Permeating gases experience activation barriers that increase quadratically with molecules' kinetic diameter, and the effective diameter of the created pores is estimated as similar to 2 angstroms, about one missing carbon ring. Our work reveals stringent conditions for achieving the long sought-after exponential selectivity using porous two-dimensional membranes and suggests limits on their possible performance. Two-dimensional membranes with angstrom-sized pores are predicted to combine high permeability with exceptional selectivity, but experimental demonstration has been challenging. Here the authors realize angstrom-sized pores in monolayer graphene and demonstrate gas transport with activation barriers increasing quadratically with the molecular kinetic diameter.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000728562700016 Publication Date 2021-12-09  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2041-1723 ISBN Additional Links (down) UA library record; WoS full record; WoS citing articles  
  Impact Factor 12.124 Times cited 10 Open Access OpenAccess  
  Notes Approved Most recent IF: 12.124  
  Call Number UA @ admin @ c:irua:184840 Serial 6989  
Permanent link to this record
 

 
Author Sethu, K.K.V.; Ghosh, S.; Couet, S.; Swerts, J.; Sorée, B.; De Boeck, J.; Kar, G.S.; Garello, K. doi  openurl
  Title Optimization of tungsten beta-phase window for spin-orbit-torque magnetic random-access memory Type A1 Journal article
  Year 2021 Publication Physical Review Applied Abbreviated Journal Phys Rev Appl  
  Volume 16 Issue 6 Pages 064009  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract Switching induced by spin-orbit torque (SOT) is being vigorously explored, as it allows the control of magnetization using an in-plane current, which enables a three-terminal magnetic-tunnel-junction geometry with isolated read and write paths. This significantly improves the device endurance and the read stability, and allows reliable subnanosecond switching. Tungsten in the beta phase, beta-W, has the largest reported antidamping SOT charge-to-spin conversion ratio (theta(AD) approximate to -60%) for heavy metals. However, beta-W has a limitation when one is aiming for reliable technology integration: the beta phase is limited to a thickness of a few nanometers and enters the alpha phase above 4 nm in our samples when industry-relevant deposition tools are used. Here, we report our approach to extending the range of beta-W, while simultaneously improving the SOT efficiency by introducing N and O doping of W. Resistivity and XRD measurements confirm the extension of the beta phase from 4 nm to more than 10 nm, and transport characterization shows an effective SOT efficiency larger than -44.4% (reaching approximately -60% for the bulk contribution). In addition, we demonstrate the possibility of controlling and enhancing the perpendicular magnetic anisotropy of a storage layer (Co-Fe-B). Further, we integrate the optimized W(O, N) into SOT magnetic random-access memory (SOT-MRAM) devices and project that, for the same thickness of SOT material, the switching current decreases by 25% in optimized W(O, N) compared with our standard W. Our results open the path to using and further optimizing W for integration of SOT-MRAM technology.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000729005800002 Publication Date 2021-12-03  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2331-7019 ISBN Additional Links (down) UA library record; WoS full record; WoS citing articles  
  Impact Factor 4.808 Times cited Open Access Not_Open_Access  
  Notes Approved Most recent IF: 4.808  
  Call Number UA @ admin @ c:irua:184832 Serial 7007  
Permanent link to this record
 

 
Author Yayak, Y.O.; Sozen, Y.; Tan, F.; Gungen, D.; Gao, Q.; Kang, J.; Yagmurcukardes, M.; Sahin, H. pdf  doi
openurl 
  Title First-principles investigation of structural, Raman and electronic characteristics of single layer Ge3N4 Type A1 Journal article
  Year 2022 Publication Applied surface science Abbreviated Journal Appl Surf Sci  
  Volume 572 Issue Pages 151361  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract By means of density functional theory-based first-principle calculations, the structural, vibrational and electronic properties of single-layer Ge3N4 are investigated. Structural optimizations and phonon band dispersions reveal that single-layer ultrathin form of Ge3N4 possesses a dynamically stable buckled structure with large hexagonal holes. Predicted Raman spectrum of single-layer Ge3N4 indicates that the buckled holey structure of the material exhibits distinctive vibrational features. Electronic band dispersion calculations indicate the indirect band gap semiconducting nature of single-layer Ge3N4. It is also proposed that single-layer Ge3N4 forms type-II vertical heterostructures with various planar and puckered 2D materials except for single-layer GeSe which gives rise to a type-I band alignment. Moreover, the electronic properties of single-layer Ge3N4 are investigated under applied external in-plane strain. It is shown that while the indirect gap behavior of Ge3N4 is unchanged by the applied strain, the energy band gap increases (decreases) with tensile (compressive) strain.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000723664000006 Publication Date 2021-10-01  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0169-4332 ISBN Additional Links (down) UA library record; WoS full record; WoS citing articles  
  Impact Factor 6.7 Times cited Open Access Not_Open_Access  
  Notes Approved Most recent IF: 6.7  
  Call Number UA @ admin @ c:irua:184752 Serial 6993  
Permanent link to this record
 

 
Author Alihosseini, M.; Ghasemi, S.; Ahmadkhani, S.; Alidoosti, M.; Esfahani, D.N.; Peeters, F.M.; Neek-Amal, M. pdf  doi
openurl 
  Title Electronic properties of oxidized graphene : effects of strain and an electric field on flat bands and the energy gap Type A1 Journal article
  Year 2021 Publication The journal of physical chemistry letters Abbreviated Journal J Phys Chem Lett  
  Volume Issue Pages  
  Keywords A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)  
  Abstract A multiscale modeling and simulation approach, including first-principles calculations, ab initio molecular dynamics simulations, and a tight binding approach, is employed to study band flattening of the electronic band structure of oxidized monolayer graphene. The width offlat bands can be tuned by strain, the external electric field, and the density of functional groups and their distribution. A transition to a conducting state is found for monolayer graphene with impurities when it is subjected to an electric field of similar to 1.0 V/angstrom. Several parallel impurity-induced flat bands appear in the low-energy spectrum of monolayer graphene when the number of epoxy groups is changed. The width of the flat band decreases with an increase in tensile strain but is independent of the electric field strength. Here an alternative and easy route for obtaining band flattening in thermodynamically stable functionalized monolayer graphene is introduced. Our work discloses a new avenue for research on band flattening in monolayer graphene.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000737988100001 Publication Date 2021-12-27  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1948-7185 ISBN Additional Links (down) UA library record; WoS full record; WoS citing articles  
  Impact Factor 9.353 Times cited 1 Open Access Not_Open_Access  
  Notes Approved Most recent IF: 9.353  
  Call Number UA @ admin @ c:irua:184725 Serial 6987  
Permanent link to this record
 

 
Author Yagmurcukardes, M.; Sozen, Y.; Baskurt, M.; Peeters, F.M.; Sahin, H. doi  openurl
  Title Interface-dependent phononic and optical properties of GeO/MoSO heterostructures Type A1 Journal article
  Year 2021 Publication Nanoscale Abbreviated Journal Nanoscale  
  Volume Issue Pages  
  Keywords A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)  
  Abstract The interface-dependent electronic, vibrational, piezoelectric, and optical properties of van der Waals heterobilayers, formed by buckled GeO (b-GeO) and Janus MoSO structures, are investigated by means of first-principles calculations. The electronic band dispersions show that O/Ge and S/O interface formations result in a type-II band alignment with direct and indirect band gaps, respectively. In contrast, O/O and S/Ge interfaces give rise to the formation of a type-I band alignment with an indirect band gap. By considering the Bethe-Salpeter equation (BSE) on top of G(0)W(0) approximation, it is shown that different interfaces can be distinguished from each other by means of the optical absorption spectra as a consequence of the band alignments. Additionally, the low- and high-frequency regimes of the Raman spectra are also different for each interface type. The alignment of the individual dipoles, which is interface-dependent, either weakens or strengthens the net dipole of the heterobilayers and results in tunable piezoelectric coefficients. The results indicate that the possible heterobilayers of b-GeO/MoSO asymmetric structures possess various electronic, optical, and piezoelectric properties arising from the different interface formations and can be distinguished by means of various spectroscopic techniques.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000738899600001 Publication Date 2021-12-09  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2040-3364 ISBN Additional Links (down) UA library record; WoS full record; WoS citing articles  
  Impact Factor 7.367 Times cited 2 Open Access Not_Open_Access  
  Notes Approved Most recent IF: 7.367  
  Call Number UA @ admin @ c:irua:184722 Serial 6998  
Permanent link to this record
 

 
Author Pandey, T.; Peeters, F.M.; Milošević, M.V. pdf  doi
openurl 
  Title Pivotal role of magnetic ordering and strain in lattice thermal conductivity of chromium-trihalide monolayers Type A1 Journal article
  Year 2022 Publication 2D materials Abbreviated Journal 2D Mater  
  Volume 9 Issue 1 Pages 015034  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract Understanding the coupling between spin and phonons is critical for controlling the lattice thermal conductivity (kappa ( l )) in magnetic materials, as we demonstrate here for CrX3 (X = Br and I) monolayers. We show that these compounds exhibit large spin-phonon coupling (SPC), dominated by out-of-plane vibrations of Cr atoms, resulting in significantly different phonon dispersions in ferromagnetic (FM) and paramagnetic (PM) phases. Lattice thermal conductivity calculations provide additional evidence for strong SPC, where particularly large kappa ( l ) is found for the FM phase. Most strikingly, PM and FM phases exhibit radically different behavior with tensile strain, where kappa ( l ) increases with strain for the PM phase, and strongly decreases for the FM phase-as we explain through analysis of phonon lifetimes and scattering rates. Taken all together, we uncover the high significance of SPC on the phonon transport in CrX3 monolayers, a result extendable to other 2D magnetic materials, that will be useful in further design of thermal spin devices.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000735170300001 Publication Date 2021-12-13  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2053-1583 ISBN Additional Links (down) UA library record; WoS full record; WoS citing articles  
  Impact Factor 5.5 Times cited Open Access Not_Open_Access  
  Notes Approved Most recent IF: 5.5  
  Call Number UA @ admin @ c:irua:184642 Serial 7010  
Permanent link to this record
 

 
Author Maciel de Menezes, R. url  openurl
  Title Skyrmionics and magnonics in chiral ferromagnets : from micromagnetic to atomistic control Type Doctoral thesis
  Year 2021 Publication Abbreviated Journal  
  Volume Issue Pages 222 p.  
  Keywords Doctoral thesis; Condensed Matter Theory (CMT)  
  Abstract The precise control of skyrmionics and magnonics in magnetic materials is key to the development of novel spin-based technology and information transport applications. Essentially, the inherent stability of magnetic skyrmions (provided by their topological charge) together with their extremely small size (down to a few nanometers) and the ultralow threshold current necessary to move them in nanostructures are the main advantages of skyrmionics. Not least, magnonics offers lower power consumption compared to electronics and the excitation of high frequency (sub-100~nm wavelength) magnons makes it possible for the creation of nanometric devices for ultrafast information transport. Even though extensive research has been carried out in recent years, the precise manipulation of skyrmions and spin waves (magnons) in nanostructures is not fully mastered and needs to be addressed before making functional skyrmionic and magnonic devices. In this thesis, we reveal multiple alternatives for the manipulation of skyrmions and spin-waves in different materials, such as bulk chiral magnets, heterochiral structures, magnet-supperconductor hybrids and two-dimentional magnetic materials. We make use of a multiscale model to numerically simulate the magnetic states at each considered material, from micromagnetic to atomistic control. We first explore the different nucleation mechanisms, activation energy, and the time evolution of the skyrmion formation in chiral magnetic films, crucial for the realization of skyrmion-based devices. We show that the skyrmion lattice is formed from the conical phase progressively, most probably by the formation of chiral bobbres, followed by the cylindrical growth of individual skyrmions from the film surface. That reflects a rod-like (one-dimensional) nucleation of the skyrmion phase, with an activation barrier of several electronvolts per skyrmion for the case of MnSi (Manganese monosilicide). In addition, we reveal the interesting blinking (creation-annihilation) behavior of skyrmions close to the phase boundary between the conical and skyrmion phases, where we recall that such switching between topologically distinct states has been proposed as a bit operation for information storage. Next, we discuss the motion of ferromagnetic and antiferromagnetic skyrmions in heterochiral magnets. We report the characteristic deflection of ferromagnetic skyrmions when moving across a heterochiral interface, where the extent of such deflection is tuned by the applied spin-polarized current and the magnitude of Dzyaloshinskii-Moriya interaction. Following, we show that the antiferromagnetic skyrmion achieves much higher velocities than its ferromagnetic counterpart, yet experiences far stronger confinement in nanoengineered heterochiral tracks, which reinforces antiferromagnetic skyrmions as a favorable choice for skyrmion-based devices. After that, we study the interesting coupling of magnetic skyrmions and superconducting vortices in magnet-superconductor heterostructures. We perform numerical simulations, based on experimental observations, to demonstrate that the stray field of magnetic skyrmions can nucleate antivortices in an adjacent superconducting film, giving rise to a hybrid topological object, the skyrmion-vortex pair, which harbor promising features for skyrmionics and quantum computing applications. We then explore the manipulation of a single skyrmion-vortex pair when currents are applied into both superconducting and magnetic parts of the heterostructure, which is of importance for the facilitated skyrmion guidance in racetrack applications. Afterwards, we make use of the high tunability of magnetic parameters in two-dimensional magnetic materials to reveal the rich phase diagram of exotic magnetic configurations in magnetic monolayers with suppressed nearest-neighbour exchange, where we show that several unique cycloidal, checkerboard, row-wise and spin-ice states are stabilized by the competition between the second-nearest-neighbor exchange, Dzyaloshinskii-Moriya, and dipolar interactions. Additionally, we show the coexistence of ferromagnetic and antiferromagnetic spin-cycloids, as well as novel types of skyrmions and chiral domain walls. Finally, in the last part of the thesis, we present the spin wave properties in the two-dimensional magnetic materials CrBr$3$ and CrI$3$. Using spin-dynamics simulations parametrized from first principles, we reveal that the spin wave dispersion in such materials can be tuned in a broad range of frequencies by strain-engineering, and that a designed pattern of strain, as well as structural defects (halide vacancies) can be turned useful in the design of spin-wave guides. Lastly, we discuss the realization of magnonic crystals by moiré-periodic modulation of magnetic parameters in van der Waals heterostructures, where we show that the several nanometer small periodicities in such samples are ideal for the interference of terahertz spin waves. Recalling the wide range of possibilities for manipulating spin waves in such two-dimensional materials, we therefore suggest these systems as a front-runner for prospective terahertz magnonic applications.  
  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 (down) UA library record  
  Impact Factor Times cited Open Access  
  Notes Approved Most recent IF: NA  
  Call Number UA @ admin @ c:irua:184244 Serial 7019  
Permanent link to this record
 

 
Author Hoat, D.M.; Duy Khanh Nguyen; Bafekry, A.; Vo Van On; Ul Haq, B.; Hoang, D.-Q.; Cocoletzi, G.H.; Rivas-Silva, J.F. pdf  doi
openurl 
  Title Developing feature-rich electronic and magnetic properties in the beta-As monolayer for spintronic and optoelectronic applications by C and Si doping : a first-principles study Type A1 Journal article
  Year 2021 Publication Surfaces and interfaces Abbreviated Journal  
  Volume 27 Issue Pages 101534  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract In this work, the carbon (C) and silicon (Si) doping and codoping effects on beta-arsenene (As) monolayer structural, electronic, and magnetic properties have been comprehensively investigated using first-principles calculations. The studied two-dimensional (2D) materials exhibit good stability. Pristine beta-As single layer is an indirect gap semiconductor with a band gap of 1.867(2.441) eV as determined by PBE(HSE06) functional. Due to the difference in atomic size and electronic interactions, C and Si substitution induces a significant local structural distortion. Depending upon dopant concentration and doping sites, feature-rich electronic properties including non-magnetic semiconductor, magnetic semiconductor and half-metallicity may be obtained, which result from p-p interactions. High spin-polarization at the Fermi level vicinity and significant magnetism suggest As:1C, As:2C, As:1Si, As:2Si, and As:CSi systems as prospective spintronic 2D materials. While, the C-C, Si-Si, and C-Si dimer doping decreases electronic band gap, making the layer more suitable for applications in optoelectronic devices. Results presented herein may suggest an efficient approach to create novel multi-functional 2D materials from beta-As monolayer.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000711791100002 Publication Date 2021-10-19  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2468-0230 ISBN Additional Links (down) UA library record; WoS full record; WoS citing articles  
  Impact Factor Times cited Open Access Not_Open_Access  
  Notes Approved Most recent IF: NA  
  Call Number UA @ admin @ c:irua:184138 Serial 6979  
Permanent link to this record
 

 
Author Villarreal, R.; Lin, P.-C.; Faraji, F.; Hassani, N.; Bana, H.; Zarkua, Z.; Nair, M.N.; Tsai, H.-C.; Auge, M.; Junge, F.; Hofsaess, H.C.; De Gendt, S.; De Feyter, S.; Brems, S.; Ahlgren, E.H.; Neyts, E.C.; Covaci, L.; Peeters, F.M.; Neek-Amal, M.; Pereira, L.M.C. url  doi
openurl 
  Title Breakdown of universal scaling for nanometer-sized bubbles in graphene Type A1 Journal article
  Year 2021 Publication Nano Letters Abbreviated Journal Nano Lett  
  Volume 21 Issue 19 Pages 8103-8110  
  Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract We report the formation of nanobubbles on graphene with a radius of the order of 1 nm, using ultralow energy implantation of noble gas ions (He, Ne, Ar) into graphene grown on a Pt(111) surface. We show that the universal scaling of the aspect ratio, which has previously been established for larger bubbles, breaks down when the bubble radius approaches 1 nm, resulting in much larger aspect ratios. Moreover, we observe that the bubble stability and aspect ratio depend on the substrate onto which the graphene is grown (bubbles are stable for Pt but not for Cu) and trapped element. We interpret these dependencies in terms of the atomic compressibility of the noble gas as well as of the adhesion energies between graphene, the substrate, and trapped atoms.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000709549100026 Publication Date 2021-09-14  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1530-6984 ISBN Additional Links (down) UA library record; WoS full record; WoS citing articles  
  Impact Factor 12.712 Times cited 12 Open Access OpenAccess  
  Notes Approved Most recent IF: 12.712  
  Call Number UA @ admin @ c:irua:184137 Serial 6857  
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Author Milošević, M.V.; Mandrus, D. pdf  doi
openurl 
  Title 2D quantum materials : magnetism and superconductivity Type A1 Journal article
  Year 2021 Publication Journal Of Applied Physics Abbreviated Journal J Appl Phys  
  Volume 130 Issue 18 Pages 180401  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000720289900004 Publication Date 2021-11-11  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0021-8979; 1089-7550 ISBN Additional Links (down) UA library record; WoS full record  
  Impact Factor 2.068 Times cited Open Access Not_Open_Access  
  Notes Approved Most recent IF: 2.068  
  Call Number UA @ admin @ c:irua:184090 Serial 6963  
Permanent link to this record
 

 
Author Chaney, G.; Cakir, D.; Peeters, F.M.; Ataca, C. doi  openurl
  Title Stability of adsorption of Mg and Na on sulfur-functionalized MXenes Type A1 Journal article
  Year 2021 Publication Physical Chemistry Chemical Physics Abbreviated Journal Phys Chem Chem Phys  
  Volume 23 Issue 44 Pages 25424-25433  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract Two-dimensional materials composed of transition metal carbides and nitrides (MXenes) are poised to revolutionize energy conversion and storage. In this work, we used density functional theory (DFT) to investigate the adsorption of Mg and Na adatoms on five M2CS2 monolayers (where M = Mo, Nb, Ti, V, and Zr) for battery applications. We assessed the stability of the adatom (i.e. Na and Mg)-monolayer systems by calculating adsorption and formation energies, as well as voltages as a function of surface coverage. For instance, we found that Mo2CS2 cannot support a full layer of Na nor even a single Mg atom. Na and Mg exhibit the strongest binding on Zr2CS2, followed by Ti2CS2, Nb2CS2 and V2CS2. Using the nudged elastic band method (NEB), we computed promising diffusion barriers for both dilute and nearly full ion surface coverage cases. In the dilute ion adsorption case, a single Mg and Na atom on Ti2CS2 experience similar to 0.47 eV and similar to 0.10 eV diffusion barriers between the lowest energy sites, respectively. For a nearly full surface coverage, a Na ion moving on Ti2CS2 experiences a similar to 0.33 eV energy barrier, implying a concentration-dependent diffusion barrier. Our molecular dynamics results indicate that the three (one) layers (layer) of the Mg (Na) ion on both surfaces of Ti2CS2 remain stable at T = 300 K. While, according to voltage calculations, Zr2CS2 can store Na up to three atomic layers, our MD simulations predict that the outermost layers detach from the Zr2CS2 monolayer due to the weak interaction between Na ions and the monolayer. This suggests that MD simulations are essential to confirm the stability of an ion-electrode system – an insight that is mostly absent in previous studies.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000716024400001 Publication Date 2021-10-22  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1463-9076; 1463-9084 ISBN Additional Links (down) UA library record; WoS full record; WoS citing articles  
  Impact Factor 4.123 Times cited 3 Open Access Not_Open_Access  
  Notes Approved Most recent IF: 4.123  
  Call Number UA @ admin @ c:irua:184075 Serial 7020  
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Author Tao, Z.H.; Dong, H.M.; Milošević, M.V.; Peeters, F.M.; Van Duppen, B. doi  openurl
  Title Tailoring dirac plasmons via anisotropic dielectric environment by design Type A1 Journal article
  Year 2021 Publication Physical Review Applied Abbreviated Journal Phys Rev Appl  
  Volume 16 Issue 5 Pages 054030  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract Dirac plasmons in a two-dimensional (2D) crystal are strongly affected by the dielectric properties of the environment, due to interaction of their electric field lines with the surrounding medium. Using graphene as a 2D reservoir of free carriers, one can engineer a material configuration that provides an anisotropic environment to the plasmons. In this work, we discuss the physical properties of Dirac plasmons in graphene surrounded by an arbitrary anisotropic dielectric and exemplify how h-BN-based heterostructures can be designed to bear the required anisotropic characteristics. We calculate how dielec-tric anisotropy impacts the spatial propagation of the plasmons and find that an anisotropy-induced plasmon mode emerges, together with a damping pathway, that stem from the out-of-plane off-diagonal elements in the dielectric tensor. Furthermore, we find that one can create hyperbolic plasmons by inher-iting the dielectric hyperbolicity of the designed material environment. Strong control over plasmon propagation patterns can be realized in a similar manner. Finally, we show that in this way one can also control the polarization of the light-matter excitations that constitute the plasmon. Taken together, our results promote the design of the dielectric environment as an effective path to tailor the plasmonic response of graphene on the nanoscopic level.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000720372500002 Publication Date 2021-11-15  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2331-7019 ISBN Additional Links (down) UA library record; WoS full record; WoS citing articles  
  Impact Factor 4.808 Times cited 1 Open Access Not_Open_Access  
  Notes Approved Most recent IF: 4.808  
  Call Number UA @ admin @ c:irua:184063 Serial 7028  
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Author Pinto, N.; McNaughton, B.; Minicucci, M.; Milošević, M.V.; Perali, A. url  doi
openurl 
  Title Electronic transport mechanisms correlated to structural properties of a reduced graphene oxide sponge Type A1 Journal article
  Year 2021 Publication Nanomaterials Abbreviated Journal Nanomaterials-Basel  
  Volume 11 Issue 10 Pages 2503  
  Keywords A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)  
  Abstract We report morpho-structural properties and charge conduction mechanisms of a foamy “graphene sponge ”, having a density as low as & AP;0.07 kg/m3 and a carbon to oxygen ratio C:O & SIME; 13:1. The spongy texture analysed by scanning electron microscopy is made of irregularly-shaped millimetres-sized small flakes, containing small crystallites with a typical size of & SIME;16.3 nm. A defect density as high as & SIME;2.6 x 1011 cm-2 has been estimated by the Raman intensity of D and G peaks, dominating the spectrum from room temperature down to & SIME;153 K. Despite the high C:O ratio, the graphene sponge exhibits an insulating electrical behavior, with a raise of the resistance value at & SIME;6 K up to 5 orders of magnitude with respect to the room temperature value. A variable range hopping (VRH) conduction, with a strong 2D character, dominates the charge carriers transport, from 300 K down to 20 K. At T < 20 K, graphene sponge resistance tends to saturate, suggesting a temperature-independent quantum tunnelling. The 2D-VRH conduction originates from structural disorder and is consistent with hopping of charge carriers between sp2 defects in the plane, where sp3 clusters related to oxygen functional groups act as potential barriers.</p>  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000713174500001 Publication Date 2021-09-28  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2079-4991 ISBN Additional Links (down) UA library record; WoS full record  
  Impact Factor 3.553 Times cited Open Access OpenAccess  
  Notes Approved Most recent IF: 3.553  
  Call Number UA @ admin @ c:irua:184050 Serial 6988  
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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 (down) UA library record; WoS full record; WoS citing articles  
  Impact Factor Times cited Open Access OpenAccess  
  Notes Approved Most recent IF: NA  
  Call Number UA @ admin @ c:irua:184040 Serial 7016  
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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 (down) UA library record; WoS full record  
  Impact Factor 6.937 Times cited Open Access OpenAccess  
  Notes Approved Most recent IF: 6.937  
  Call Number UA @ admin @ c:irua:183053 Serial 7036  
Permanent link to this record
 

 
Author Gonzalez Garcia, A. url  openurl
  Title Tuning the properties of group III-As in the thinnest limit : a theoretical study of single layer and 2D-heterostructures Type Doctoral thesis
  Year 2021 Publication Abbreviated Journal  
  Volume Issue Pages xvii, 175 p.  
  Keywords Doctoral thesis; Condensed Matter Theory (CMT)  
  Abstract In this thesis, a first-principles research to tune the physical properties of group III-V materials in the thinnest limit is carried out. Among the different methods to tune the mechanical, electronic and magnetic properties of these graphene related materials, we use: two-dimensional (2D) multilayers, straintronics, hydrogen functionalization, and transition metal adsorption. The first part of this research is devoted to a complete characterization of the structural, electronic, mechanical and vibrational properties of 2D group III-As monolayers, obtained from density functional theory. Our findings are used to understand the contribution of the  
  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 (down) UA library record  
  Impact Factor Times cited Open Access  
  Notes Approved Most recent IF: NA  
  Call Number UA @ admin @ c:irua:182959 Serial 7040  
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 (down) UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.786 Times cited 4 Open Access OpenAccess  
  Notes Approved Most recent IF: 3.786  
  Call Number UA @ admin @ c:irua:182597 Serial 7033  
Permanent link to this record
 

 
Author Scolfaro, D.; Finamor, M.; Trinchao, L.O.; Rosa, B.L.T.; Chaves, A.; Santos, P., V.; Iikawa, F.; Couto, O.D.D., Jr. url  doi
openurl 
  Title Acoustically driven stark effect in transition metal dichalcogenide monolayers Type A1 Journal article
  Year 2021 Publication Acs Nano Abbreviated Journal Acs Nano  
  Volume 15 Issue 9 Pages 15371-15380  
  Keywords A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)  
  Abstract The Stark effect is one of the most efficient mechanisms to manipulate many-body states in nanostructured systems. In mono- and few-layer transition metal dichalcogenides, it has been successfully induced by optical and electric field means. Here, we tune the optical emission energies and dissociate excitonic states in MoSe2 monolayers employing the 220 MHz in-plane piezoelectric field carried by surface acoustic waves. We transfer the monolayers to high dielectric constant piezoelectric substrates, where the neutral exciton binding energy is reduced, allowing us to efficiently quench (above 90%) and red-shift the excitonic optical emissions. A model for the acoustically induced Stark effect yields neutral exciton and trion in-plane polarizabilities of 530 and 630 x 10(-5) meV/(kV/cm)(2), respectively, which are considerably larger than those reported for monolayers encapsulated in hexagonal boron nitride. Large in-plane polarizabilities are an attractive ingredient to manipulate and modulate multiexciton interactions in two-dimensional semiconductor nanostructures for optoelectronic applications.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000703553600129 Publication Date 2021-08-27  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1936-0851 ISBN Additional Links (down) UA library record; WoS full record; WoS citing articles  
  Impact Factor 13.942 Times cited Open Access OpenAccess  
  Notes Approved Most recent IF: 13.942  
  Call Number UA @ admin @ c:irua:182545 Serial 7415  
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 (down) UA library record; WoS full record  
  Impact Factor 3.416 Times cited 1 Open Access OpenAccess  
  Notes Approved Most recent IF: 3.416  
  Call Number UA @ admin @ c:irua:182526 Serial 7023  
Permanent link to this record
 

 
Author Tiwari, S.; Vanherck, J.; Van de Put, M.L.; Vandenberghe, W.G.; Sorée, B. url  doi
openurl 
  Title Computing Curie temperature of two-dimensional ferromagnets in the presence of exchange anisotropy Type A1 Journal article
  Year 2021 Publication Physical review research Abbreviated Journal  
  Volume 3 Issue 4 Pages 043024  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract We compare three first-principles methods of calculating the Curie temperature in two-dimensional (2D) ferromagnetic materials (FM), modeled using the Heisenberg model, and propose a simple formula for estimating the Curie temperature with high accuracy that works for all common 2D lattice types. First, we study the effect of exchange anisotropy on the Curie temperature calculated using the Monte Carlo (MC), the Green's function, and the renormalized spin-wave (RNSW) methods. We find that the Green's function method overestimates the Curie temperature in high-anisotropy regimes compared to the MC method, whereas the RNSW method underestimates the Curie temperature compared to the MC and the Green's function methods. Next, we propose a closed-form formula for calculating the Curie temperature of 2D FMs, which provides an estimate of the Curie temperature that is greatly improved over the mean-field expression for magnetic material screening. We apply the closed-form formula to predict the Curie temperature 2D magnets screened from the C2DB database and discover several high Curie temperature FMs, with Fe2F2 and MoI2 emerging as the most promising 2D ferromagnets. Finally, by comparing to experimental results for CrI3, CrCl3, and CrBr3, we conclude that for small effective anisotropies, the Green's-function-based equations are preferable, while for larger anisotropies, MC-based results are more predictive.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000707506500001 Publication Date 2021-10-11  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN ISBN Additional Links (down) UA library record; WoS full record; WoS citing articles  
  Impact Factor Times cited Open Access OpenAccess  
  Notes Approved Most recent IF: NA  
  Call Number UA @ admin @ c:irua:182522 Serial 6975  
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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 (down) UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.836 Times cited 1 Open Access OpenAccess  
  Notes Approved Most recent IF: 3.836  
  Call Number UA @ admin @ c:irua:182518 Serial 7029  
Permanent link to this record
 

 
Author Wang, Q.; Lin, S.; Liu, X.; Xu, W.; Xiao, Y.; Liang, C.; Ding, L.; Peeters, F.M. pdf  url
doi  openurl
  Title Photoluminescence and electronic transition behaviors of single-stranded DNA Type A1 Journal article
  Year 2021 Publication Physical Review E Abbreviated Journal Phys Rev E  
  Volume 104 Issue 3 Pages 034412  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract Due to the potential application of DNA for biophysics and optoelectronics, the electronic energy states and transitions of this genetic material have attracted a great deal of attention recently. However, the fluorescence and corresponding physical process of DNA under optical excitation with photon energies below ultraviolet are still not fully clear. In this work, we experimentally investigate the photoluminescence (PL) properties of single-stranded DNA (ssDNA) samples under near-ultraviolet (NUV) and visible excitations (270 similar to 440 nm). Based on the dependence of the PL peak wavelength (lem) upon the excitation wavelength (lex), the PL behaviors of ssDNA can be approximately classified into two categories. In the relatively short excitation wavelength regime, lem is nearly constant due to exciton-like transitions associated with delocalized excitonic states and excimer states. In the relatively long excitation wavelength range, a linear relation of lem = Alex + B with A 0 or A < 0 can be observed, which comes from electronic transitions related to coupled vibrational-electronic levels. Moreover, the transition channels in different excitation wavelength regimes and the effects of strand length and base type can be analyzed on the basis of these results. These important findings not only can give a general description of the electronic energy states and transitional behaviors of ssDNA samples under NUV and visible excitations, but also can be the basis for the application of DNA in nanoelectronics and optoelectronics.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000703562300002 Publication Date 2021-09-20  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2470-0053 ISBN Additional Links (down) UA library record; WoS full record  
  Impact Factor 2.366 Times cited Open Access OpenAccess  
  Notes Approved Most recent IF: 2.366  
  Call Number UA @ admin @ c:irua:182517 Serial 7009  
Permanent link to this record
 

 
Author Rzeszotarski, B.; Mrenca-Kolasinska, A.; Peeters, F.M.; Szafran, B. url  doi
openurl 
  Title Effective Landé factors for an electrostatically defined quantum point contact in silicene Type A1 Journal article
  Year 2021 Publication Scientific Reports Abbreviated Journal Sci Rep-Uk  
  Volume 11 Issue 1 Pages 19892  
  Keywords A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)  
  Abstract The transconductance and effective Lande g* factors for a quantum point contact defined in silicene by the electric field of a split gate is investigated. The strong spin-orbit coupling in buckled silicene reduces the g* factor for in-plane magnetic field from the nominal value 2 to around 1.2 for the first-to 0.45 for the third conduction subband. However, for perpendicular magnetic field we observe an enhancement of g* factors for the first subband to 5.8 in nanoribbon with zigzag and to 2.5 with armchair edge. The main contribution to the Zeeman splitting comes from the intrinsic spin-orbit coupling defined by the Kane-Mele form of interaction.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000706380800089 Publication Date 2021-10-08  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2045-2322 ISBN Additional Links (down) UA library record; WoS full record  
  Impact Factor 4.259 Times cited Open Access OpenAccess  
  Notes Approved Most recent IF: 4.259  
  Call Number UA @ admin @ c:irua:182502 Serial 6983  
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 (down) UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.836 Times cited Open Access OpenAccess  
  Notes Approved Most recent IF: 3.836  
  Call Number UA @ admin @ c:irua:182467 Serial 7018  
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 (down) UA library record; WoS full record; WoS citing articles  
  Impact Factor Times cited Open Access OpenAccess  
  Notes Approved Most recent IF: NA  
  Call Number UA @ admin @ c:irua:182453 Serial 7035  
Permanent link to this record
 

 
Author Sabzalipour, A. url  openurl
  Title Charge transport in magnetic topological insulators Type Doctoral thesis
  Year 2021 Publication Abbreviated Journal  
  Volume Issue Pages xiv, 185 p.  
  Keywords Doctoral thesis; Condensed Matter Theory (CMT)  
  Abstract Novel quantum phases of matter and developing practical control over their characteristics is one of the primary aims of current condensed matter physics. It offers the potential for a new generation of energy, electronic and photonic technologies. Among all the newly found phases of matter, topological insulators are novel phases of quantum matter with fascinating bulk band topology and surface states protected by specific symmetries. For example, at the boundary of a strong topological insulator and a trivial insulator, metallic surface states appear that are protected by time-reversal symmetry. As a result, the bulk continues to be insulating, while the surface can support exotic high-mobility spin-polarized electronic states. Since there is no such thing as a clean system, impurities and other disorders are always present in materials. Even while impurities appear to be unfavorable to a system at first look, doping the host system with impurities allows us to engineer different electronic properties of systems, such as the Fermi level or electron density. Because of the symmetry protected metallic states in topological insulators, charge transport responds distinctively to magnetic and non-magnetic impurities. This doctoral dissertation explores how the longitudinal charge transport in magnetic topological thin films and the anomalous Hall effect on the surface of 3D magnetic topological insulators is influenced by point-like and randomly distributed dilute magnetic impurities. We are interested in how charge transport in these systems responds to the orientation of the magnetization orientation and how this response evolves based on the system's main characteristics, such as the magnitude of the Fermi level or gate voltage. Because topological insulators have a strong spin-orbit coupling, the interaction between conducting electrons and local magnetic impurities is very anisotropic. We will show that this anisotropy even enhances when magnetic topological thin films are exposed to a substrate or gate voltage. Therefore, to properly capture this anisotropy in charge transport calculations, we rely on a generalized Boltzmann formalism together with a modified relaxation time scheme. We show that magnetic impurities affect the charge transport in topological insulators by inducing a transition selection rule that governs scatterings of electrons between various electronic states. We see that this selection rule is highly sensitive to the spin direction of the magnetic impurities as well as the position of the Fermi level. According to this selection rule and depending on the position of the Fermi level, two different transport regimes are realized in magnetic topological thin films. In one of these regimes, our findings show that a dissipation less charge current can be generated. In other words, even if there are many magnetic impurities in the system, electrons do not notice them and, remarkably, conduct charge without dissipation. Outside this regime, the charge transport is always dissipative and its sensitivity to the spatial orientation of the magnetic impurities can be effectively modulated by a substrate or gate voltage. In this doctoral thesis, we also explore the anomalous Hall effect (AHE) on the surface of 3D magnetic topological insulators. The AHE is generated by three mechanisms: the intrinsic effect (owing to a nonzero Berry curvature), the side jump effect, and the skew scattering effect. They compete to dominate the AHE in distinct regimes. Analytically, we calculate the contributions of all three mechanisms to the scattering of massive Dirac fermions by magnetic impurities. Our results reveal three transport regimes based on the relative importance of the engaged mechanisms. The identification of these three distinctive transport regimes can assist experimentalists in achieving a regime in which each contribution is dominant over the others, allowing them to measure them separately. Typically, this is not feasible empirically since the total value of the experimentally observed AHE conceals the specific information of each of the three contributions. Based on our analytical calculations, we prove that the AHE can change sign by varying the orientation of the surface magnetization, the concentration of impurities, and the location of the Fermi level, which is consistent with previous experimental findings. In addition, we show that by suitably adjusting the given parameters, any contribution to the AHE, or even the entire AHE, can be turned off. For example, in a system with in-plane magnetization, one can turn off the AHE by pushing the system into the completely metallic regime. Furthermore, we demonstrate that any contribution to the AHE, or even the whole AHE, can be turned off by appropriately changing the provided parameters. For example, in a system with in-plane magnetization, the AHE can be turned off by pushing the system into the fully metallic regime.  
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  Notes Approved Most recent IF: NA  
  Call Number UA @ admin @ c:irua:182192 Serial 6973  
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