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Author Ahmadkhani, S.; Alihosseini, M.; Ghasemi, S.; Ahmadabadi, I.; Hassani, N.; Peeters, F.M.; Neek-Amal, M.
Title Multiband flattening and linear Dirac band structure in graphene with impurities Type A1 Journal article
Year 2023 Publication Physical review B Abbreviated Journal
Volume 107 Issue 7 Pages 075401-75408
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Flat bands in the energy spectrum have attracted a lot of attention in recent years because of their unique properties and promising applications. Special arrangement of impurities on monolayer graphene are proposed to generate multiflat bands in the electronic band structure. In addition to the single midgap states in the spectrum of graphene with low hydrogen density, we found closely spaced bands around the Fermi level with increasing impurity density, which are similar to discrete lines in the spectrum of quantum dots, as well as the unusual Landau-level energy spectrum of graphene in the presence of a strong magnetic field. The presence of flat bands crucially depends on whether or not there are odd or even electrons of H(F) atoms bound to graphene. Interestingly, we found that a fully hydrogenated (fluoridated) of a hexagon of graphene sheet with six hydrogen (fluorine) atoms sitting on top and bottom in consecutive order exhibits Dirac cones in the electronic band structure with a 20% smaller Fermi velocity as compared to the pristine graphene. Functionalizing graphene introduces various C-C bond lengths resulting in nonuniform strains. Such a nonuniform strain may induce a giant pseudomagnetic field in the system, resulting in quantum Hall effect.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000994364500006 Publication Date 2023-02-02
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN (up) 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; 2023 IF: 3.836
Call Number UA @ admin @ c:irua:197431 Serial 8822
Permanent link to this record
 
 
Author Zuniga-Puelles, E.; Levytskyi, V.; Özden, A.; Guerel, T.; Bulut, N.; Himcinschi, C.; Sevik, C.; Kortus, J.; Gumeniuk, R.
Title Thermoelectric properties and scattering mechanisms in natural PbS Type A1 Journal article
Year 2023 Publication Physical review B Abbreviated Journal
Volume 107 Issue 19 Pages 195203-195215
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract X-ray diffraction and energy dispersive x-ray spectroscopic analyses showed a natural galena (PbS) crystal from Freiberg in Saxony (Germany) to be a single phase specimen [rock salt (NaCl) structure type, space group Fm3m, a = 5.932(1) angstrom] with stoichiometric composition and an enhanced dislocation density (8 approximate to 1011 cm-2). The latter parameter leads to an increase of the electrical resistivity in the high-temperature regime, as well as to the appearance of phonon resonance with a characteristic frequency coPR = 3.8(1) THz. Being in the same range (i.e., 3-5.5 THz) with the sulfur optical modes of highest group velocities, it results in a drastic reduction (by similar to 75%) of thermal conductivity (K) at lower temperatures (i.e., < 100 K), as well as in the appearance of a characteristic minimum in K at T approximate to 30 K. Furthermore, the studied galena is characterized by phonon-drag behavior and by temperature dependent switch of the charge carrier scattering mechanism regime (i.e., scattering on dislocations for T < 100 K, on acoustic phonons for 100 K < T < 170 K and on both acoustic and optical phonons for 170 K < T < 300 K). The combined theoretical calculation and optical spectroscopic study confirm this mineral to be a direct gap degenerate semiconductor. The possible origins of the second-order Raman spectrum are discussed.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 001009980400008 Publication Date 2023-05-30
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN (up) 2469-9969; 2469-9950 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.7 Times cited Open Access Not_Open_Access
Notes Approved Most recent IF: 3.7; 2023 IF: 3.836
Call Number UA @ admin @ c:irua:197808 Serial 8943
Permanent link to this record
 
 
Author Linard, F.J.A.; Moura, V.N.; Covaci, L.; Milošević, M.V.; Chaves, A.
Title Wave-packet scattering at a normal-superconductor interface in two-dimensional materials : a generalized theoretical approach Type A1 Journal article
Year 2023 Publication Physical review B Abbreviated Journal
Volume 107 Issue 16 Pages 165306-165309
Keywords A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
Abstract A wave-packet time evolution method, based on the split-operator technique, is developed to investigate the scattering of quasiparticles at a normal-superconductor interface of arbitrary profile and shape. As a practical application, we consider a system where low-energy electrons can be described as Dirac particles, which is the case for most two-dimensional materials, such as graphene and transition-metal dichalcogenides. However, the method is easily adapted for other cases such as electrons in few-layer black phosphorus or any Schrodinger quasiparticles within the effective mass approximation in semiconductors. We employ the method to revisit Andreev reflection in mono-, bi-, and trilayer graphene, where specular-and retro-reflection cases are observed for electrons scattered by a steplike superconducting region. The effect of opening a zero-gap channel across the superconducting region on the electron and hole scattering is also addressed, as an example of the versatility of the technique proposed here.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000974675700006 Publication Date 2023-04-14
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN (up) 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; 2023 IF: 3.836
Call Number UA @ admin @ c:irua:196709 Serial 8954
Permanent link to this record
 
 
Author Bekaert, J.
Title Phonon-mediated superconductivity in ternary silicides X₄ CoSi (X = Nb, Ta) Type A1 Journal article
Year 2023 Publication Physical review B Abbreviated Journal
Volume 108 Issue 13 Pages 134504-134507
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract The superconducting properties of two recently synthesized ternary silicides with unit formula X<sub>4</sub>CoSi (X = Nb, Ta) are investigated through ab initio calculations combined with Eliashberg theory. Interestingly, their crystal structure comprises interlocking honeycomb networks of Nb/Ta atoms. Nb<sub>4</sub>CoSi is found to harbor better conditions for phonon-mediated superconductivity, as it possesses a higher density of states at the Fermi level, fostering stronger electron-phonon coupling. The superconducting critical temperatures (T<sub>c</sub>) follow the same trend, with Nb<sub>4</sub>CoSi having a twice higher value than Ta<sub>4</sub>CoSi. Furthermore, the calculated T<sub>c</sub> values (5.9 K vs 3.1 K) agree excellently with the experimentally obtained ones, establishing superconductivity in this new materials class as mediated by the electron-phonon coupling. Furthermore, my calculations show that the superconducting properties of these compounds do not simply correlate with the parameters of their honeycomb networks, contrary to proposals raised in the literature. Rather, their complete fermiology and phonon spectrum should be taken into account in order to explain their respective superconducting properties.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 001140080300003 Publication Date 2023-10-17
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN (up) 2469-9969; 2469-9950 ISBN Additional Links UA library record; WoS full record
Impact Factor 3.7 Times cited Open Access
Notes Approved Most recent IF: 3.7; 2023 IF: 3.836
Call Number UA @ admin @ c:irua:201445 Serial 9071
Permanent link to this record
 
 
Author Santos-Castro, G.; Pandey, T.; Bruno, C.H.V.; Santos Caetano, E.W.; Milošević, M.V.; Chaves, A.; Freire, V.N.
Title Silicon and germanium adamantane and diamantane monolayers as two-dimensional anisotropic direct-gap semiconductors Type A1 Journal article
Year 2023 Publication Physical review B Abbreviated Journal
Volume 108 Issue 3 Pages 035302-35310
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Structural and electronic properties of silicon and germanium monolayers with two different diamondoid crystal structures are detailed ab initio. Our results show that, despite Si and Ge being well-known indirect gap semiconductors in their bulk form, their adamantane and diamantane monolayers can exhibit optically active direct gap in the visible frequency range, with highly anisotropic effective masses, depending on the monolayer crystal structure. Moreover, we reveal that gaps in these materials are highly tunable with applied strain. These stable monolayer forms of Si and Ge are therefore expected to help bridging the gap between the fast growing area of opto-electronics in two-dimensional materials and the established silicon-based technologies.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 001074455300012 Publication Date 2023-07-05
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN (up) 2469-9969; 2469-9950 ISBN Additional Links UA library record; WoS full record
Impact Factor 3.7 Times cited Open Access
Notes Approved Most recent IF: 3.7; 2023 IF: 3.836
Call Number UA @ admin @ c:irua:200348 Serial 9089
Permanent link to this record
 
 
Author Lima, I.L.C.; Milošević, M.V.; Peeters, F.M.; Chaves, A.
Title Tuning of exciton type by environmental screening Type A1 Journal article
Year 2023 Publication Physical review B Abbreviated Journal
Volume 108 Issue 11 Pages 115303-115308
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract We theoretically investigate the binding energy and electron-hole (e-h) overlap of excitonic states confined at the interface between two-dimensional materials with type-II band alignment, i.e., with lowest conduction and highest valence band edges placed in different materials, arranged in a side-by-side planar heterostructure. We propose a variational procedure within the effective mass approximation to calculate the exciton ground state and apply our model to a monolayer MoS2/WS2 heterostructure. The role of nonabrupt interfaces between the materials is accounted for in our model by assuming a WxMo1-xS2 alloy around the interfacial region. Our results demonstrate that (i) interface-bound excitons are energetically favorable only for small interface thickness and/or for systems under high dielectric screening by the materials surrounding the monolayer, and that (ii) the interface exciton binding energy and its e-h overlap are controllable by the interface width and dielectric environment.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 001077758300002 Publication Date 2023-09-08
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN (up) 2469-9969; 2469-9950 ISBN Additional Links UA library record; WoS full record
Impact Factor 3.7 Times cited Open Access
Notes Approved Most recent IF: 3.7; 2023 IF: 3.836
Call Number UA @ admin @ c:irua:200356 Serial 9110
Permanent link to this record
 
 
Author Wang, J.; Zhao, W.-S.; Hu, Y.; Filho, R.N.C.; Peeters, F.M.
Title Charged vacancy in graphene : interplay between Landau levels and atomic collapse resonances Type A1 Journal article
Year 2024 Publication Physical review B Abbreviated Journal
Volume 109 Issue 10 Pages 104103-104106
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract The interplay between a magnetic field and the Coulomb potential from a charged vacancy on the electron states in graphene is investigated within the tight-binding model. The Coulomb potential removes locally Landau level degeneracy, while the vacancy introduces a satellite level next to the normal Landau level. These satellite levels are found throughout the positive-energy region, but in the negative-energy region, they turn into atomic collapse resonances. Crossings between Landau levels with different angular quantum number m are found. Unlike the point impurity system in which an anticrossing occurs between Landau levels of the same m, in this work anticrossing is found between the normal Landau level and the vacancy-induced level. The atomic collapse resonance hybridizes with the Landau levels. The charge at which the lowest Landau level m = -1, N = 1 crosses E = 0 increases with enhancing magnetic field. A Landau level scaling anomaly occurs when the charge is larger than the critical charge beta 0.6 and this critical charge is independent of the magnetic field.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 001199561900008 Publication Date 2024-03-04
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN (up) 2469-9969; 2469-9950 ISBN Additional Links UA library record; WoS full record
Impact Factor Times cited Open Access
Notes Approved no
Call Number UA @ admin @ c:irua:205508 Serial 9137
Permanent link to this record
 
 
Author Pascucci, F.; Conti, S.; Perali, A.; Tempère, J.; Neilson, D.
Title Effects of intralayer correlations on electron-hole double-layer superfluidity Type A1 Journal article
Year 2024 Publication Physical review B Abbreviated Journal
Volume 109 Issue 9 Pages 094512-94515
Keywords A1 Journal article; Theory of quantum systems and complex systems; Condensed Matter Theory (CMT)
Abstract We investigate the intralayer correlations acting within the layers in a superfluid system of electron -hole spatially separated layers. In this system, superfluidity is predicted to be almost exclusively confined to the Bose-Einstein condensate (BEC) and crossover regimes where the electron -hole pairs are well localized. In this case, Hartree-Fock is an excellent approximation for the intralayer correlations. We find in the BEC regime that the effect of the intralayer correlations on superfluid properties is negligible but in the BCS-BEC crossover regime the superfluid gap is significantly weakened by the intralayer correlations. This is caused by the intralayer correlations boosting the number of low -energy particle -hole excitations that drive the screening. We further find that the intralayer correlations suppress the predicted phenomenon in which the average pair size passes through a minimum as the crossover regime is traversed.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 001199662600001 Publication Date 2024-03-18
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN (up) 2469-9969; 2469-9950 ISBN Additional Links UA library record; WoS full record
Impact Factor Times cited Open Access
Notes Approved no
Call Number UA @ admin @ c:irua:205476 Serial 9145
Permanent link to this record
 
 
Author Moura, V.N.; Chaves, A.; Peeters, F.M.; Milošević, M.V.
Title McMillan-Ginzburg-Landau theory of singularities and discommensurations in charge density wave states of transition metal dichalcogenides Type A1 Journal article
Year 2024 Publication Physical review B Abbreviated Journal
Volume 109 Issue 9 Pages 094507-94511
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract The McMillan-Ginzburg-Landau (MGL) model for charge density waves (CDW) is employed in a systematic phenomenological study of the different phases that have been probed in recent experiments involving transition metal dichalcogenides. We implemented an efficient imaginary time evolution method to solve the MGL equations, which enabled us to investigate the role of different coupling parameters on the CDW patterns and to perform calculations with different energy functionals that lead to several experimentally observed singularities in the CDW phase profiles. In particular, by choosing the appropriate energy functionals, we were able to obtain phases that go beyond the well-known periodic phase slips (discommensurations), exhibiting also topological defects (i.e., vortex-antivortex pairs), domain walls where the CDW order parameter is suppressed, and even CDW with broken rotational symmetry. Finally, we briefly discuss the effect of these different CDW phases on the profile and critical temperature of the competing superconducting state.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 001199651500001 Publication Date 2024-03-11
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN (up) 2469-9969; 2469-9950 ISBN Additional Links UA library record; WoS full record
Impact Factor Times cited Open Access
Notes Approved no
Call Number UA @ admin @ c:irua:205491 Serial 9158
Permanent link to this record
 
 
Author Shafiei, M.; Fazileh, F.; Peeters, F.M.; Milošević, M.V.
Title Tailoring weak and metallic phases in a strong topological insulator by strain and disorder : conductance fluctuations signatures Type A1 Journal article
Year 2024 Publication Physical review B Abbreviated Journal
Volume 109 Issue 4 Pages 045129-7
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Transport measurements are readily used to probe different phases in disordered topological insulators (TIs), where determining topological invariants explicitly is challenging. On that note, universal conductance fluctuations (UCF) theory asserts the conductance G for an ensemble has a Gaussian distribution, and that standard deviation 8G depends solely on the symmetries and dimensions of the system. Using a real-space tight -binding Hamiltonian on a system with Anderson disorder, we explore conductance fluctuations in a thin Bi2Se3 film and demonstrate the agreement of their behavior with UCF hypotheses. We further show that magnetic field applied out-of-plane breaks the time -reversal symmetry and transforms the system's Wigner-Dyson class from root symplectic to unitary, increasing 8G by 2. Finally, we reveal that while Bi2Se3 is a strong TI, weak TI and metallic phases can be stabilized in presence of strain and disorder, and detected by monitoring the conductance fluctuations.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 001173938400008 Publication Date 2024-01-16
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN (up) 2469-9969; 2469-9950 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor Times cited Open Access
Notes Approved no
Call Number UA @ admin @ c:irua:204765 Serial 9177
Permanent link to this record
 
 
Author Becker, T.; Nelissen, K.; Cleuren, B.; Partoens, B.; Van den Broeck, C.
Title Comment on “Generalized exclusion processes : transport coefficients” Type A1 Journal article
Year 2016 Publication Physical review E Abbreviated Journal Phys Rev E
Volume 93 Issue 93 Pages 046101
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract In a recent paper, Arita et al. [Phys. Rev. E 90, 052108 (2014)] consider the transport properties of a class of generalized exclusion processes. Analytical expressions for the transport-diffusion coefficient are derived by ignoring correlations. It is claimed that these expressions become exact in the hydrodynamic limit. In this Comment,we point out that (i) the influence of correlations upon the diffusion does not vanish in the hydrodynamic limit, and (ii) the expressions for the self- and transport diffusion derived by Arita et al. are special cases of results derived in Becker et al. [Phys. Rev. Lett. 111, 110601 (2013)].
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000374962100019 Publication Date 2016-04-25
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN (up) 2470-0045;2470-0053; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.366 Times cited 3 Open Access
Notes Approved Most recent IF: 2.366
Call Number UA @ lucian @ c:irua:141060 Serial 4591
Permanent link to this record
 
 
Author Yang, W.; Misko, V.R.; Tempère, J.; Kong, M.; Peeters, F.M.
Title Artificial living crystals in confined environment Type A1 Journal article
Year 2017 Publication Physical Review E Abbreviated Journal Phys Rev E
Volume 95 Issue 6 Pages 062602
Keywords A1 Journal article; Theory of quantum systems and complex systems; Condensed Matter Theory (CMT)
Abstract Similar to the spontaneous formation of colonies of bacteria, flocks of birds, or schools of fish, “living crystals” can be formed by artificial self-propelled particles such as Janus colloids. Unlike usual solids, these “crystals” are far from thermodynamic equilibrium. They fluctuate in time forming a crystalline structure, breaking apart and re-forming again. We propose a method to stabilize living crystals by applying a weak confinement potential that does not suppress the ability of the particles to perform self-propelled motion, but it stabilizes the structure and shape of the dynamical clusters. This gives rise to such configurations of living crystals as “living shells” formed by Janus colloids. Moreover, the shape of the stable living clusters can be controlled by tuning the potential strength. Our proposal can be verified experimentally with either artificial microswimmers such as Janus colloids, or with living active matter.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000402667600006 Publication Date 2017-06-06
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN (up) 2470-0045;2470-0053; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.366 Times cited 10 Open Access
Notes ; This work was supported by the “Odysseus” Program of the Flemish Government and the Flemish Research Foundation (FWO-Vl) (Belgium), the Flemish Research Foundation (through Projects No. G.0115.12N, No. G.0119.12N, No. G.0122.12N, and No. G.0429.15N), and the Research Fund of the University of Antwerp. W.Y. acknowledges the support from the National Natural Science Foundation of China under Grants No. 11204199 and No. 51135007, the China Scholarship Council, the 131 project and the Program for the Outstanding Innovative Teams of Higher Learning Institutions of Shanxi, and a project under Grant No. 2016-096 by Shanxi Scholarship Council of China. ; Approved Most recent IF: 2.366
Call Number UA @ lucian @ c:irua:144205 Serial 4641
Permanent link to this record
 
 
Author Domingos, J.L.C.; Peeters, F.M.; Ferreira, W.P.
Title Self-assembly of rigid magnetic rods consisting of single dipolar beads in two dimensions Type A1 Journal article
Year 2017 Publication Physical review E Abbreviated Journal Phys Rev E
Volume 96 Issue 1 Pages 012603
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Molecular dynamics simulations are used to investigate the structural properties of a two-dimensional ensemble of magnetic rods, which are modeled as aligned single dipolar beads. The obtained self-assembled configurations can be characterized as (1) clusters, (2) percolated, and (3) ordered structures, and their structural properties are investigated in detail. By increasing the aspect ratio of the magnetic rods, we show that the percolation transition is suppressed due to the reduced mobility of the rods in two dimensions. Such a behavior is opposite to the one observed in three dimensions. A magnetic bulk phase is found with local ferromagnetic order and an unusual nonmonotonic behavior of the nematic order is observed.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000405713900014 Publication Date 2017-07-18
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN (up) 2470-0045;2470-0053; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.366 Times cited 8 Open Access
Notes ; This work was supported by the Brazilian agencies FUNCAP, CAPES, program Science without borders, and CNPq (Project No. 400748/2013-4), the joint CNPq-FWO bilateral project, and the Flemish Science Foundation (FWO-V1). ; Approved Most recent IF: 2.366
Call Number UA @ lucian @ c:irua:145210 Serial 4723
Permanent link to this record
 
 
Author Wang, Q.; Lin, S.; Liu, X.; Xu, W.; Xiao, Y.; Liang, C.; Ding, L.; Peeters, F.M.
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 (up) 2470-0053 ISBN Additional Links 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 Faraji, F.; Neek-Amal, M.; Neyts, E.C.; Peeters, F.M.
Title Cation-controlled permeation of charged polymers through nanocapillaries Type A1 Journal article
Year 2023 Publication Physical review E Abbreviated Journal Phys Rev E
Volume 107 Issue 3 Pages 034501-34510
Keywords A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Molecular dynamics simulations are used to study the effects of different cations on the permeation of charged polymers through flat capillaries with heights below 2 nm. Interestingly, we found that, despite being monovalent, Li+ , Na+ , and K+ cations have different effects on polymer permeation, which consequently affects their transmission speed throughout those capillaries. We attribute this phenomenon to the interplay of the cations' hydration free energies and the hydrodynamic drag in front of the polymer when it enters the capillary. Different alkali cations exhibit different surface versus bulk preferences in small clusters of water under the influence of an external electric field. This paper presents a tool to control the speed of charged polymers in confined spaces using cations.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000955986000006 Publication Date 2023-03-17
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN (up) 2470-0053 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.4 Times cited Open Access Not_Open_Access
Notes Approved Most recent IF: 2.4; 2023 IF: 2.366
Call Number UA @ admin @ c:irua:196089 Serial 7586
Permanent link to this record
 
 
Author Bafekry, A.; Shahrokhi, M.; Shafique, A.; Jappor, H.R.; Fadlallah, M.M.; Stampfl, C.; Ghergherehchi, M.; Mushtaq, M.; Feghhi, S.A.H.; Gogova, D.
Title Semiconducting chalcogenide alloys based on the (Ge, Sn, Pb) (S, Se, Te) formula with outstanding properties : a first-principles calculation study Type A1 Journal article
Year 2021 Publication ACS Omega Abbreviated Journal
Volume 6 Issue 14 Pages 9433-9441
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Very recently, a new class of the multicationic and -anionic entropy-stabilized chalcogenide alloys based on the (Ge, Sn, Pb) (S, Se, Te) formula has been successfully fabricated and characterized experimentally [Zihao Deng et al., Chem. Mater. 32, 6070 (2020)]. Motivated by the recent experiment, herein, we perform density functional theory-based first-principles calculations in order to investigate the structural, mechanical, electronic, optical, and thermoelectric properties. The calculations of the cohesive energy and elasticity parameters indicate that the alloy is stable. Also, the mechanical study shows that the alloy has a brittle nature. The GeSnPbSSeTe alloy is a semiconductor with a direct band gap of 0.4 eV (0.3 eV using spin-orbit coupling effect). The optical analysis illustrates that the first peak of Im(epsilon) for the GeSnPbSSeTe alloy along all polarization directions is located in the visible range of the spectrum which renders it a promising material for applications in optical and electronic devices. Interestingly, we find an optically anisotropic character of this system which is highly desirable for the design of polarization-sensitive photodetectors. We have accurately predicted the thermoelectric coefficients and have calculated a large power factor value of 3.7 x 10(11) W m(-1) K-2 s(-1) for p-type. The high p-type power factor is originated from the multiple valleys near the valence band maxima. The anisotropic results of the optical and transport properties are related to the specific tetragonal alloy unit cell.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000640649500012 Publication Date 2021-03-30
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN (up) 2470-1343 ISBN Additional Links 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:178395 Serial 7017
Permanent link to this record
 
 
Author De Clercq, M.; Moors, K.; Sankaran, K.; Pourtois, G.; Dutta, S.; Adelmann, C.; Magnus, W.; Sorée, B.
Title Resistivity scaling model for metals with conduction band anisotropy Type A1 Journal article
Year 2018 Publication Physical review materials Abbreviated Journal
Volume 2 Issue 3 Pages 033801
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract It is generally understood that the resistivity of metal thin films scales with film thickness mainly due to grain boundary and boundary surface scattering. Recently, several experiments and ab initio simulations have demonstrated the impact of crystal orientation on resistivity scaling. The crystal orientation cannot be captured by the commonly used resistivity scaling models and a qualitative understanding of its impact is currently lacking. In this work, we derive a resistivity scaling model that captures grain boundary and boundary surface scattering as well as the anisotropy of the band structure. The model is applied to Cu and Ru thin films, whose conduction bands are (quasi-) isotropic and anisotropic, respectively. After calibrating the anisotropy with ab initio simulations, the resistivity scaling models are compared to experimental resistivity data and a renormalization of the fitted grain boundary reflection coefficient can be identified for textured Ru.
Address
Corporate Author Thesis
Publisher American Physical Society Place of Publication College Park, Md Editor
Language Wos 000426787600001 Publication Date 2018-03-07
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN (up) 2475-9953 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor Times cited Open Access
Notes ; The authors acknowledge the support by the Fonds National de la Recherche Luxembourg (ATTRACT Grant No. 7556175). ; Approved Most recent IF: NA
Call Number UA @ lucian @ c:irua:149866UA @ admin @ c:irua:149866 Serial 4947
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Author Andelkovic, M.; Covaci, L.; Peeters, F.M.
Title DC conductivity of twisted bilayer graphene: Angle-dependent transport properties and effects of disorder Type A1 Journal article
Year 2018 Publication Physical review materials Abbreviated Journal
Volume 2 Issue 3 Pages 034004
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract The in-plane dc conductivity of twisted bilayer graphene is calculated using an expansion of the real-space Kubo-Bastin conductivity in terms of Chebyshev polynomials. We investigate within a tight-binding approach the transport properties as a function of rotation angle, applied perpendicular electric field, and vacancy disorder. We find that for high-angle twists, the two layers are effectively decoupled, and the minimum conductivity at the Dirac point corresponds to double the value observed in monolayer graphene. This remains valid even in the presence of vacancies, hinting that chiral symmetry is still preserved. On the contrary, for low twist angles, the conductivity at the Dirac point depends on the twist angle and is not protected in the presence of disorder. Furthermore, for low angles and in the presence of an applied electric field, we find that the chiral boundary states emerging between AB and BA regions contribute to the dc conductivity, despite the appearance of localized states in the AA regions. The results agree qualitatively with recent transport experiments in low-angle twisted bilayer graphene.
Address
Corporate Author Thesis
Publisher American Physical Society Place of Publication College Park, Md Editor
Language Wos 000427822700002 Publication Date 2018-03-20
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN (up) 2475-9953 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor Times cited 27 Open Access
Notes ; We acknowledge financial support from the graphene FLAG-ERA project TRANS2DTMD. ; Approved Most recent IF: NA
Call Number UA @ lucian @ c:irua:150838UA @ admin @ c:irua:150838 Serial 4964
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Author Kalashami, H.G.; Neek-Amal, M.; Peeters, F.M.
Title Slippage dynamics of confined water in graphene oxide capillaries Type A1 Journal article
Year 2018 Publication Physical review materials Abbreviated Journal
Volume 2 Issue 7 Pages 074004
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract The permeation of water between neighboring graphene oxide (GO) flakes, i.e., 2D nanochannels, are investigated using a simple model for the GO membrane. We simulate the hydrophilic behavior of nanocapillaries and study the effect of surface charge on the dynamical properties of water flow and the influence of Na+ and Cl- ions on water permeation. Our approach is based on extensive equilibrium molecular dynamics simulations to obtain a better understanding of water permeation through charged nanochannels in the presence of ions. We found significant change in the slippage dynamics of confined water such as a profound increase in viscosity/slip length with increasing charges over the surface. The slip length decreases one order of magnitude (i.e., 1/30) with increasing density of surface charge, while it increases by a factor of 2 with ion concentration. We found that commensurability induced by nanoconfinement plays an important role on the intrinsic dynamical properties of water.
Address
Corporate Author Thesis
Publisher American Physical Society Place of Publication College Park, Md Editor
Language Wos 000439435200006 Publication Date 2018-07-23
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN (up) 2475-9953 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor Times cited 1 Open Access
Notes ; We acknowledge fruitful discussions with Andre K. Geim, Irina Grigorieva, and Rahul R. Nair. This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem program. ; Approved Most recent IF: NA
Call Number UA @ lucian @ c:irua:152409UA @ admin @ c:irua:152409 Serial 5128
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Author Moors, K.; Contino, A.; Van de Put, M.L.; Vandenberghe, W.G.; Fischetti, M., V; Magnus, W.; Sorée, B.
Title Theoretical study of scattering in graphene ribbons in the presence of structural and atomistic edge roughness Type A1 Journal article
Year 2019 Publication Physical review materials Abbreviated Journal
Volume 3 Issue 2 Pages 024001
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract We investigate the diffusive electron-transport properties of charge-doped graphene ribbons and nanoribbons with imperfect edges. We consider different regimes of edge scattering, ranging from wide graphene ribbons with (partially) diffusive edge scattering to ribbons with large width variations and nanoribbons with atomistic edge roughness. For the latter, we introduce an approach based on pseudopotentials, allowing for an atomistic treatment of the band structure and the scattering potential, on the self-consistent solution of the Boltzmann transport equation within the relaxation-time approximation and taking into account the edge-roughness properties and statistics. The resulting resistivity depends strongly on the ribbon orientation, with zigzag (armchair) ribbons showing the smallest (largest) resistivity and intermediate ribbon orientations exhibiting intermediate resistivity values. The results also show clear resistivity peaks, corresponding to peaks in the density of states due to the confinement-induced subband quantization, except for armchair-edge ribbons that show a very strong width dependence because of their claromatic behavior. Furthermore, we identify a strong interplay between the relative position of the two valleys of graphene along the transport direction, the correlation profile of the atomistic edge roughness, and the chiral valley modes, leading to a peculiar strongly suppressed resistivity regime, most pronounced for the zigzag orientation.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000458161800001 Publication Date 2019-02-06
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN (up) 2475-9953 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor Times cited 4 Open Access
Notes ; We acknowledge the Research Foundation – Flanders (FWO) for supporting K.M.'s research visit at the University of Texas at Dallas, as well as the support by the National Research Fund Luxembourg (FNR) with ATTRACT Grant No. 7556175. ; Approved Most recent IF: NA
Call Number UA @ admin @ c:irua:157499 Serial 5235
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Author Shi, W.; Pandey, T.; Lindsay, L.; Woods, L.M.
Title Vibrational properties and thermal transport in quaternary chalcogenides : the case of Te-based compositions Type A1 Journal article
Year 2021 Publication Physical review materials Abbreviated Journal
Volume 5 Issue 4 Pages 045401
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Vibrational thermal properties of CuZn2InTe4, AgZn2InTe4, and Cu2CdSnTe4, derived from binary II-VI zinc-blendes, are reported based on first-principles calculations. While the chalcogenide atoms in these materials have the same lattice positions, the cation atom arrangements vary, resulting in different crystal symmetries and subsequent properties. The compositional differences have important effects on the vibrational thermal characteristics of the studied materials, which demonstrate that low-frequency optical phonons hybridize with acoustic phonons and lead to enhanced phonon-phonon scattering and low lattice thermal conductivities. The phonon density of states, mode Gruneisen parameters, and phonon scattering rates are also calculated, enabling deeper insight into the microscopic thermal conduction processes in these materials. Compositional variations drive differences among the three materials considered here; nonetheless, their structural similarities and generally low thermal conductivities (0.5-4 W/mK at room temperature) suggest that other similar II-VI zinc-blende derived materials will also exhibit similarly low values, as also corroborated by experimental data. This, combined with the versatility in designing a variety of motifs on the overall structure, makes quaternary chalcogenides interesting for thermal management and energy conversion applications that require low thermal conductivity.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000655931400005 Publication Date 2021-04-01
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN (up) 2475-9953 ISBN Additional Links 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:179140 Serial 7045
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Author Sevik, C.; Bekaert, J.; Petrov, M.; Milošević, M.V.
Title High-temperature multigap superconductivity in two-dimensional metal borides Type A1 Journal article
Year 2022 Publication Physical review materials Abbreviated Journal Phys. Rev. Materials
Volume 6 Issue 2 Pages 024803
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000766666300003 Publication Date 2022-02-28
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN (up) 2475-9953 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.4 Times cited 4 Open Access Not_Open_Access
Notes Universiteit Antwerpen; Türkiye Bilimsel ve Teknolojik Araştirma Kurumu, COST-118F187 ; Air Force Office of Scientific Research, FA9550-19-1-7048 ; Fonds Wetenschappelijk Onderzoek; Approved Most recent IF: 3.4
Call Number CMT @ cmt @c:irua:187126 Serial 7047
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Author Shafiei, M.; Fazileh, F.; Peeters, F.M.; Milošević, M.V.
Title Axion insulator states in a topological insulator proximitized to magnetic insulators : a tight-binding characterization Type A1 Journal article
Year 2022 Publication Physical review materials Abbreviated Journal
Volume 6 Issue 7 Pages 074205-74208
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract The recent discovery of axion states in materials such as antiferromagnetic topological insulators has boosted investigations of the magnetoelectric response in topological insulators and their promise towards realizing dissipationless topological electronics. In this paper, we develop a tight-binding methodology to explore the emergence of axion states in Bi2Se3 in proximity to magnetic insulators on the top and bottom surfaces. The topological protection of the surface states is lifted by a time-reversal-breaking perturbation due to the proximity of a magnetic insulator, and a gap is opened on the surfaces, giving rise to half-quantized Hall conductance and a zero Hall plateau-evidencing an axion insulator state. We developed a real-space tight-binding Hamiltonian for Bi2Se3 using first-principles data. Transport properties of the system were obtained within the Landauer-Buttiker formalism, and we discuss the creation of axion states through Hall conductance and a zero Hall plateau at the surfaces, as a function of proximitized magnetization and corresponding potentials at the surfaces, as well as the thickness of the topological insulator.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000832387000006 Publication Date 2022-07-21
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN (up) 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:189498 Serial 7130
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Author Soenen, M.; Bacaksiz, C.; Menezes, R.M.; Milošević, M.V.
Title Stacking-dependent topological magnons in bilayer CrI₃ Type A1 Journal article
Year 2023 Publication Physical review materials Abbreviated Journal
Volume 7 Issue 2 Pages 024421-10
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Motivated by the potential of atomically thin magnets towards achieving tunable high-frequency magnonics, we detail the spin-wave dispersion of bilayer CrI3. We demonstrate that the magnonic behavior of the bilayer strongly depends on its stacking configuration and the interlayer magnetic ordering, where a topological band gap opens in the dispersion caused by the Dzyaloshinskii-Moriya and Kitaev interactions, classifying bilayer CrI3 as a topological magnon insulator. We further reveal that both the size and the topology of the band gap in a CrI3 bilayer with an antiferromagnetic interlayer ordering are tunable by an external magnetic field.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000943169600001 Publication Date 2023-02-28
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN (up) 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; 2023 IF: NA
Call Number UA @ admin @ c:irua:195179 Serial 7338
Permanent link to this record
 
 
Author Seyedmohammadzadeh, M.; Sevik, C.; Guelseren, O.
Title Two-dimensional heterostructures formed by graphenelike ZnO and MgO monolayers for optoelectronic applications Type A1 Journal article
Year 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 (up) 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
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Author Polanco, C.A.; Pandey, T.; Berlijn, T.; Lindsay, L.
Title Defect-limited thermal conductivity in MoS₂ Type A1 Journal article
Year 2020 Publication Physical review materials Abbreviated Journal
Volume 4 Issue 1 Pages 014004-14009
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract The wide measured range of thermal conductivities (k) for monolayer MoS2 and the corresponding incongruent calculated values in the literature all suggest that extrinsic defect thermal resistance is significant and varied in synthesized samples of this material. Here we present defect-mediated thermal transport calculations of MoS2 using interatomic forces derived from density functional theory combined with Green's function methods to describe phonon-point-defect interactions and a Peierls-Boltzmann formalism for transport. Conductivity calculations for bulk and monolayer MoS2 using different density functional formalisms are compared. Nonperturbative first-principles methods are used to describe defect-mediated spectral functions, scattering rates, and phonon k, particularly from sulfur vacancies (VS), and in the context of the plethora of measured and calculated literature values. We find that k of monolayer MoS2 is sensitive to phonon-VS scattering in the range of experimentally observed densities, and that first-principles k calculations using these densities can explain the range of measured values found in the literature. Furthermore, measured k values for bulk MoS2 are more consistent because VS defects are not as prevalent.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000619240000001 Publication Date 2020-01-16
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN (up) 2475-9953 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.4 Times cited Open Access
Notes Approved Most recent IF: 3.4; 2020 IF: NA
Call Number UA @ admin @ c:irua:190510 Serial 7757
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Author Khazaei, M.; Wang, V.; Sevik, C.; Ranjbar, A.; Arai, M.; Yunoki, S.
Title Electronic structures of iMAX phases and their two-dimensional derivatives: A family of piezoelectric materials Type A1 Journal article
Year 2018 Publication Physical review materials Abbreviated Journal
Volume 2 Issue 7 Pages 074002
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Recently, a group of MAX phases, (Mo2/3Y1/3)(2)AlC, (Mo2/3Sc1/3)(2)AlC, (W2/3Sc1/3)(2)AlC,(W2/3Y1/3)(2)AlC, and (V-2/3 Zr-1/3)(2)AlC, with in-plane ordered double transition metals, named iMAX phases, have been synthesized. Experimentally, some of these MAX phases can be chemically exfoliated into two-dimensional (2D) single- or multilayered transition metal carbides, so-called MXenes. Accordingly, the 2D nanostructures derived from iMAX phases are named iMXenes. Here we investigate the structural stabilities and electronic structures of the experimentally discovered iMAX phases and their possible iMXene derivatives. We show that the iMAX phases and their pristine, F, or OH-terminated iMXenes are metallic. However, upon 0 termination, (Mo2/3Y1/3)(2)C, (Mo2/3Sc1/3)(2)C, (W2/3Y1/3)(2)C, and (W2/3Sc1/3)(2)C iMXenes turn into semiconductors. Owing to the absence of centrosymmetry, the semiconducting iMXenes may find applications in piezoelectricity. Our calculations reveal that the semiconducting iMXenes possess giant piezoelectric coefficients as large as 45 x 10(-)(10) C/m.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000438354500001 Publication Date 2018-07-12
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN (up) 2475-9953 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor Times cited Open Access
Notes Approved no
Call Number UA @ admin @ c:irua:193791 Serial 7876
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Author Soenen, M.; Milošević, M.V.
Title Tunable magnon topology in monolayer CrI₃ under external stimuli Type A1 Journal article
Year 2023 Publication Physical review materials Abbreviated Journal
Volume 7 Issue 8 Pages 084402-84409
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Two-dimensional (2D) honeycomb ferromagnets, such as monolayer chromium trihalides, are predicted to behave as topological magnon insulators, characterized by an insulating bulk and topologically protected edge states, giving rise to a thermal magnon Hall effect. Here we report the behavior of the topological magnons in monolayer CrI3 under external stimuli, including biaxial and uniaxial strain, electric gating, as well as in-plane and out-of-plane magnetic field, revealing that one can thereby tailor the magnetic states as well as the size and the topology of the magnonic bandgap. These findings broaden the perspective of using 2D magnetic materials to design topological magnonic devices.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 001052941600003 Publication Date 2023-08-08
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN (up) 2475-9953 ISBN Additional Links UA library record; WoS full record
Impact Factor 3.4 Times cited Open Access OpenAccess
Notes Approved Most recent IF: 3.4; 2023 IF: NA
Call Number UA @ admin @ c:irua:199201 Serial 8947
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Author Blagojević, J.; Mijin, S.D.; Bekaert, J.; Opačić, M.; Liu, Y.; Milošević, M.V.; Petrović, C.; Popović, Z.V.; Lazarević, N.
Title Competition of disorder and electron-phonon coupling in 2H-TaSe2-xSx (0≤x≤2) as evidenced by Raman spectroscopy Type A1 Journal article
Year 2024 Publication Physical review materials Abbreviated Journal
Volume 8 Issue 2 Pages 024004-24008
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract The vibrational properties of 2H-TaSe<sub>2-x</sub>S<sub>x</sub> (0≤x≤2) single crystals were probed using Raman spectroscopy and density functional theory calculations. The end members revealed two out of four symmetry-predicted Raman active modes, together with the pronounced two-phonon structure, attributable to the enhanced electron-phonon coupling. Additional peaks become observable due to crystallographic disorder for the doped samples. The evolution of the E<sub>2</sub>g<sup>2</sup> mode Fano parameter reveals that the disorder has a weak impact on electron-phonon coupling, which is also supported by the persistence of two-phonon structure in doped samples. As such, this research provides thorough insights into the lattice properties, the effects of crystallographic disorder on Raman spectra, and the interplay of this disorder with the electron-phonon coupling in 2H-TaSe<sub>2-x</sub>S<sub>x</sub> compounds.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 001171649400004 Publication Date 2024-02-21
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN (up) 2475-9953 ISBN Additional Links UA library record; WoS full record
Impact Factor Times cited Open Access
Notes Approved no
Call Number UA @ admin @ c:irua:204404 Serial 9141
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Author Yorulmaz, U.; Demiroglu, I.; Cakir, D.; Gulseren, O.; Sevik, C.
Title A systematicalab-initioreview of promising 2D MXene monolayers towards Li-ion battery applications Type A1 Journal article
Year 2020 Publication JPhys Energy Abbreviated Journal
Volume 2 Issue 3 Pages 032006
Keywords A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
Abstract Two-dimensional materials have been attracting increasing interests because of their outstanding properties for Lithium-ion battery applications. In particular, a material family called MXenes (Mn+1Cn, where n = 1, 2, 3) have been recently attracted immense interest in this respect due to their incomparable fast-charging properties and high capacity promises. In this article, we review the state-of-the-art computational progress on Li-ion battery applications of MXene materials in accordance with our systematical DFT calculations. Structural, mechanical, dynamical, and electrical properties of 20 distinct MXene (M: Sc, Ti, V, Cr, Nb, Mo, Hf, Ta, W, and Zr) have been discussed. The battery performances of these MXene monolayers are further investigated by Li-ion binding energies, open circuit voltage values, and Li migration energy barriers. The experimental and theoretical progress up to date demonstrates particularly the potential of non-terminated or pristine MXene materials in Li ion-storage applications. Stability analyses show most of the pristine MXenes should be achievable, however susceptible to the development progress on the experimental growth procedures. Among pristine MXenes, Ti2C, V2C, Sc2C, and Zr2C compounds excel with their high charge/discharge rate prospect due to their extremely low Li diffusion energy barriers. Considering also their higher predicted gravimetric capacities, Sc, Ti, V, and Zr containing MXenes are more promising for their utilization in energy storage applications.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000569868600001 Publication Date 2020-07-16
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN (up) 2515-7655 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 6.9 Times cited Open Access
Notes Approved Most recent IF: 6.9; 2020 IF: NA
Call Number UA @ admin @ c:irua:193748 Serial 7399
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