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Author Cunha, S.M.; de Costa, D.R.; Pereira Jr, J.M.; Costa Filho, R.N.; Van Duppen, B.; Peeters, F.M.
Title Band-gap formation and morphing in alpha-T-3 superlattices Type A1 Journal article
Year 2021 Publication Physical Review B Abbreviated Journal Phys Rev B
Volume 104 Issue 11 Pages 115409
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Electrons in alpha-T-3 lattices behave as condensed-matter analogies of integer-spin Dirac fermions. The three atoms making up the unit cell bestow the energy spectrum with an additional energy band that is completely flat, providing unique electronic properties. The interatomic hopping term, alpha, is known to strongly affect the electronic spectrum of the two-dimensional (2D) lattice, allowing it to continuously morph from graphenelike responses to the behavior of fermions in a dice lattice. For pristine lattice structures the energy bands are gapless, but small deviations in the atomic equivalence of the three sublattices will introduce gaps in the spectrum. It is unknown how these affect transport and electronic properties such as the energy spectrum of superlattice minibands. Here we investigate the dependency of these properties on the parameter a accounting for different symmetry-breaking terms, and we show how it affects band-gap formation. Furthermore, we find that superlattices can force band gaps to close and shift in energy. Our results demonstrate that alpha-T-3 superlattices provide a versatile material for 2D band-gap engineering purposes.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000696091600003 Publication Date 2021-09-10
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2469-9969; 2469-9950 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor (up) 3.836 Times cited 6 Open Access OpenAccess
Notes Approved Most recent IF: 3.836
Call Number UA @ admin @ c:irua:181544 Serial 6972
Permanent link to this record
 
 
Author Vanderveken, F.; Mulkers, J.; Leliaert, J.; Van Waeyenberge, B.; Sorée, B.; Zografos, O.; Ciubotaru, F.; Adelmann, C.
Title Confined magnetoelastic waves in thin waveguides Type A1 Journal article
Year 2021 Publication Physical Review B Abbreviated Journal Phys Rev B
Volume 103 Issue 5 Pages 054439
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract The characteristics of confined magnetoelastic waves in nanoscale ferromagnetic magnetostrictive waveguides have been investigated by a combination of analytical and numerical calculations. The presence of both magnetostriction and inverse magnetostriction leads to the coupling between confined spin waves and elastic Lamb waves. Numerical simulations of the coupled system have been used to extract the dispersion relations of the magnetoelastic waves as well as their mode profiles.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000627548800003 Publication Date 2021-02-26
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2469-9969; 2469-9950 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor (up) 3.836 Times cited Open Access OpenAccess
Notes Approved Most recent IF: 3.836
Call Number UA @ admin @ c:irua:177607 Serial 6976
Permanent link to this record
 
 
Author Pandey, T.; Covaci, L.; Milošević, M.V.; Peeters, F.M.
Title Flexoelectricity and transport properties of phosphorene nanoribbons under mechanical bending Type A1 Journal article
Year 2021 Publication Physical Review B Abbreviated Journal Phys Rev B
Volume 103 Issue 23 Pages 235406
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract We examine from first principles the flexoelectric properties of phosphorene nanoribbons under mechanical bending along armchair and zigzag directions. In both cases we find that the radial polarization depends linearly on the strain gradient. The flexoelectricity along the armchair direction is over 40% larger than along the zigzag direction. The obtained flexoelectric coefficients of phosphorene are four orders of magnitude larger than those of graphene and comparable to transition metal dichalcogenides. Analysis of charge density shows that the flexoelectricity mainly arises from the pz orbitals of phosphorus atoms. The electron mobilities in bent phosphorene can be enhanced by over 60% along the armchair direction, which is significantly higher than previous reports of mobility tuned by uniaxial strain. Our results indicate phosphorene is a candidate for a two-dimensional material applicable in flexible-electronic devices.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000657129800006 Publication Date 2021-06-02
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2469-9969; 2469-9950 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor (up) 3.836 Times cited 8 Open Access Not_Open_Access
Notes Approved Most recent IF: 3.836
Call Number UA @ admin @ c:irua:179109 Serial 6996
Permanent link to this record
 
 
Author Miranda, L.P.; Milovanović, S.P.; Filho, R.N.C.; Peeters, F.M.
Title Hall and bend resistance of a phosphorene Hall bar Type A1 Journal article
Year 2021 Publication Physical Review B Abbreviated Journal Phys Rev B
Volume 104 Issue 3 Pages 035401
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract The dependence of the Hall and bend resistances on a perpendicular magnetic field and on vacancy defects in a four-terminal phosphorene single layer Hall bar is investigated. A tight-binding model in combination with the Landauer-Buttiker formalism is used to calculate the energy spectrum, the lead-to-lead transmissions, and the Hall and bend resistances of the system. It is shown that the terminals with zigzag edge orientation are responsible for the absence of quantized plateaus in the Hall resistance and peaks in the longitudinal resistance. A negative bend resistance in the ballistic regime is found due to the presence of high- and low-energy transport modes in the armchair and zigzag terminals, respectively. The system density of states, with single vacancy defects, shows that the presence of in-gap states is proportional to the number of vacancies. Quantized plateaus in the Hall resistance are only formed in a sufficiently clean system. The effects of different kinds of vacancies where the plateaus are destroyed and a diffusive regime appears in the bend resistance are investigated.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000669002000003 Publication Date 2021-07-01
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2469-9969; 2469-9950 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor (up) 3.836 Times cited 2 Open Access OpenAccess
Notes Approved Most recent IF: 3.836
Call Number UA @ admin @ c:irua:179704 Serial 6997
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Author Varjovi, M.J.; Yagmurcukardes, M.; Peeters, F.M.; Durgun, E.
Title Janus two-dimensional transition metal dichalcogenide oxides: First-principles investigation of WXO monolayers with X = S, Se, and Te Type A1 Journal article
Year 2021 Publication Physical Review B Abbreviated Journal Phys Rev B
Volume 103 Issue 19 Pages 195438
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Structural symmetry breaking in two-dimensional materials can lead to superior physical properties and introduce an additional degree of piezoelectricity. In the present paper, we propose three structural phases (1H, 1T, and 1T') of Janus WXO (X = S, Se, and Te) monolayers and investigate their vibrational, thermal, elastic, piezoelectric, and electronic properties by using first-principles methods. Phonon spectra analysis reveals that while the 1H phase is dynamically stable, the 1T phase exhibits imaginary frequencies and transforms to the distorted 1T' phase. Ab initio molecular dynamics simulations confirm that 1H- and 1T'-WXO monolayers are thermally stable even at high temperatures without any significant structural deformations. Different from binary systems, additional Raman active modes appear upon the formation of Janus monolayers. Although the mechanical properties of 1H-WXO are found to be isotropic, they are orientation dependent for 1T'-WXO. It is also shown that 1H-WXO monolayers are indirect band-gap semiconductors and the band gap narrows down the chalcogen group. Except 1T'-WSO, 1T'-WXO monolayers have a narrow band gap correlated with the Peierls distortion. The effect of spin-orbit coupling on the band structure is also examined for both phases and the alteration in the band gap is estimated. The versatile mechanical and electronic properties of Janus WXO monolayers together with their large piezoelectric response imply that these systems are interesting for several nanoelectronic applications.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000655902600004 Publication Date 2021-05-26
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2469-9969; 2469-9950 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor (up) 3.836 Times cited 48 Open Access Not_Open_Access
Notes Approved Most recent IF: 3.836
Call Number UA @ admin @ c:irua:179050 Serial 7000
Permanent link to this record
 
 
Author Motta, M.; Burger, L.; Jiang, L.; Acosta, J.D.G.; Jelić, Ž.L.; Colauto, F.; Ortiz, W.A.; Johansen, T.H.; Milošević, M.V.; Cirillo, C.; Attanasio, C.; Xue, C.; Silhanek, A., V.; Vanderheyden, B.
Title Metamorphosis of discontinuity lines and rectification of magnetic flux avalanches in the presence of noncentrosymmetric pinning forces Type A1 Journal article
Year 2021 Publication Physical Review B Abbreviated Journal Phys Rev B
Volume 103 Issue 22 Pages 224514
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Considering a noncentrosymmetric pinning texture composed of a square array of triangular holes, the magnetic flux penetration and expulsion are investigated experimentally and theoretically. A direct visualization of the magnetic landscape obtained using a magneto-optical technique on a Nb film is complemented by a multiscale numerical modeling. This combined approach allows the magnetic flux dynamics to be identified from the single flux quantum limit up to the macroscopic electromagnetic response. Within the theoretical framework provided by time-dependent Ginzburg-Landau simulations, an estimation of the in-plane current anisotropy is obtained and its dependence with the radius of the curvature of hole vertices is addressed. These simulations show that current crowding plays an important role in channeling the flux motion, favoring hole-to-hole flux hopping rather than promoting interstitial flux displacement in between the holes. The resulting anisotropy of the critical current density gives rise to a distinct pattern of discontinuity lines for increasing and decreasing applied magnetic fields, in sharp contrast to the invariable patterns reported for centrosymmetric pinning potentials. This observation is partially accounted for by the rectification effect, as demonstrated by finite-element modeling. At low temperatures, where magnetic field penetration is dominated by thermomagnetic instabilities, highly directional magnetic flux avalanches with a fingerlike shape are observed to propagate along the easy axis of the pinning potential. This morphology is reproduced by numerical simulations. Our findings demonstrate that anisotropic pinning landscapes and, in particular, ratchet potentials produce subtle modifications to the critical state field profile that are reflected in the distribution of discontinuity lines.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000687246200001 Publication Date 2021-06-09
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2469-9969; 2469-9950 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor (up) 3.836 Times cited 6 Open Access OpenAccess
Notes Approved Most recent IF: 3.836
Call Number UA @ admin @ c:irua:181714 Serial 7002
Permanent link to this record
 
 
Author Yagmurcukardes, M.; Mogulkoc, Y.; Akgenc, B.; Mogulkoc, A.; Peeters, F.M.
Title Prediction of monoclinic single-layer Janus Ga₂ Te X (X = S and Se) : strong in-plane anisotropy Type A1 Journal article
Year 2021 Publication Physical Review B Abbreviated Journal Phys Rev B
Volume 104 Issue 4 Pages 045425
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract By using density functional theory (DFT) based first-principles calculations, electronic, vibrational, piezo-electric, and optical properties of monoclinic Janus single-layer Ga2TeX (X = S or Se) are investigated. The dynamical, mechanical, and thermal stability of the proposed Janus single layers are verified by means of phonon bands, stiffness tensor, and quantum molecular dynamics simulations. The calculated vibrational spectrum reveals the either pure or coupled optical phonon branches arising from Ga-Te and Ga-X atoms. In addition to the in-plane anisotropy, single-layer Janus Ga2TeX exhibits additional out-of-plane asymmetry, which leads to important consequences for its electronic and optical properties. Electronic band dispersions indicate the direct band-gap semiconducting nature of the constructed Janus structures with energy band gaps falling into visible spectrum. Moreover, while orientation-dependent linear-elastic properties of Janus single layers indicate their strong anisotropy, the calculated in-plane stiffness values reveal the ultrasoft nature of the structures. In addition, predicted piezoelectric coefficients show that while there is a strong in-plane anisotropy between piezoelectric constants along armchair (AC) and zigzag (ZZ) directions, there exists a tiny polarization along the out-of-plane direction as a result of the formation of Janus structure. The optical response to electromagnetic radiation has been also analyzed through density functional theory by considering the independent-particle approximation. Finally, the optical spectra of Janus Ga2TeX structures is investigated and it showed a shift from the ultraviolet region to the visible region. The fact that the spectrum is between these regions will allow it to be used in solar energy and many nanoelectronics applications. The predicted monoclinic single-layer Janus Ga2TeX are relevant for promising applications in optoelectronics, optical dichroism, and anisotropic nanoelasticity.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000678811100007 Publication Date 2021-07-26
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2469-9969; 2469-9950 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor (up) 3.836 Times cited 3 Open Access Not_Open_Access
Notes Approved Most recent IF: 3.836
Call Number UA @ admin @ c:irua:180404 Serial 7013
Permanent link to this record
 
 
Author Mijin, S.D.; Baum, A.; Bekaert, J.; Solajic, A.; Pesic, J.; Liu, Y.; He, G.; Milošević, M.V.; Petrovic, C.; Popovic, Z., V; Hackl, R.; Lazarevic, N.
Title Probing charge density wave phases and the Mott transition in 1T-TaS₂I by inelastic light scattering Type A1 Journal article
Year 2021 Publication Physical Review B Abbreviated Journal Phys Rev B
Volume 103 Issue 24 Pages 245133
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract We present a polarization-resolved, high-resolution Raman scattering study of the three consecutive charge density wave (CDW) regimes in 1T-TaS2 single crystals, supported by ab initio calculations. Our analysis of the spectra within the low-temperature commensurate (C-CDW) regime shows P (3) over bar symmetry of the system, thus excluding the previously proposed triclinic stacking of the “star-of-David” structure, and promoting trigonal or hexagonal stacking instead. The spectra of the high-temperature incommensurate (IC-CDW) phase directly project the phonon density of states due to the breaking of the translational invariance, supplemented by sizable electron-phonon coupling. Between 200 and 352 K, our Raman spectra show contributions from both the IC-CDW and the C-CDW phases, indicating their coexistence in the so-called nearly commensurate (NC-CDW) phase. The temperature dependence of the symmetry-resolved Raman conductivity indicates the stepwise reduction of the density of states in the CDW phases, followed by a Mott transition within the C-CDW phase. We determine the size of the Mott gap to be Omega(gap) approximate to 170-190 meV, and track its temperature dependence.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000664450500002 Publication Date 2021-06-22
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2469-9969; 2469-9950 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor (up) 3.836 Times cited 4 Open Access OpenAccess
Notes Approved Most recent IF: 3.836
Call Number UA @ admin @ c:irua:179664 Serial 7015
Permanent link to this record
 
 
Author van Duijn, F.; Osca, J.; Sorée, B.
Title Skyrmion elongation, duplication, and rotation by spin-transfer torque under spatially varying spin current Type A1 Journal article
Year 2021 Publication Physical Review B Abbreviated Journal Phys Rev B
Volume 104 Issue 9 Pages 094426
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract The effect of the spatially varying spin current on a skyrmion is numerically investigated. It is shown that an inhomogeneous current density induces an elongation of the skyrmion. This elongation can be controlled using current pulses of different strength and duration. Long current pulses lead to a splitting that forms two replicas of the initial skyrmion while for short pulses the elongated skyrmion relaxes back to its initial circular state through rotation in the MHz-GHz frequency range. The frequency is dependent on the strength of the damping coefficient.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000704236000002 Publication Date 2021-09-21
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2469-9969; 2469-9950 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor (up) 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 Man, L.F.; Xu, W.; Xiao, Y.M.; Wen, H.; Ding, L.; Van Duppen, B.; Peeters, F.M.
Title Terahertz magneto-optical properties of graphene hydrodynamic electron liquid Type A1 Journal article
Year 2021 Publication Physical Review B Abbreviated Journal Phys Rev B
Volume 104 Issue 12 Pages 125420
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract The discovery of the hydrodynamic electron liquid (HEL) in graphene [D. Bandurin et al., Science 351, 1055 (2016) and J. Crossno et al., Science 351, 1058 (2016)] has marked the birth of the solid-state HEL which can be probed near room temperature in a table-top setup. Here we examine the terahertz (THz) magneto-optical (MO) properties of a graphene HEL. Considering the case where the magnetic length l(B) = root h/eB is comparable to the mean-free path l(ee) for electron-electron interaction in graphene, the MO conductivities are obtained by taking a momentum balance equation approach on the basis of the Boltzmann equation. We find that when l(B) similar to l(ee), the viscous effect in a HEL can weaken significantly the THz MO effects such as cyclotron resonance and Faraday rotation. The upper hybrid and cyclotron resonance magnetoplasmon modes omega(+/-) are also obtained through the RPA dielectric function. The magnetoplasmons of graphene HEL at large wave-vector regime are affected by the viscous effect, and results in red-shifts of the magnetoplasmon frequencies. We predict that the viscosity in graphene HEL can affect strongly the magneto-optical and magnetoplasmonic properties, which can be verified experimentally.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000704419300004 Publication Date 2021-09-15
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2469-9969; 2469-9950 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor (up) 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 Demiroglu, I.; Sevik, C.
Title Extraordinary negative thermal expansion of two-dimensional nitrides : a comparative ab initio study of quasiharmonic approximation and molecular dynamics simulations Type A1 Journal article
Year 2021 Publication Physical Review B Abbreviated Journal Phys Rev B
Volume 103 Issue 8 Pages 085430
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Thermal expansion behavior of two-dimensional (2D) nitrides and graphene were studied by ab initio molecular dynamics (MD) simulations as well as quasiharmonic approximation (QHA). Anharmonicity of the acoustic phonon modes are related to the unusual negative thermal expansion (NTE) behavior of the nitrides. Our results also hint that direct ab initio MD simulations are a more elaborate method to investigate thermal expansion behavior of 2D materials than the QHA. Nevertheless, giant NTE coefficients are found for h-GaN and h-AlN within the covered temperature range 100-600 K regardless of the chosen computational method. This unusual NTE of 2D nitrides is reasoned with the out-of-plane oscillations related to the rippling behavior of the monolayers.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000620346100007 Publication Date 2021-02-22
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2469-9969; 2469-9950 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor (up) 3.836 Times cited Open Access OpenAccess
Notes Approved Most recent IF: 3.836
Call Number UA @ admin @ c:irua:176671 Serial 7956
Permanent link to this record
 
 
Author Chaves, A.; Sousa, G.O.; Khaliji, K.; da Costa, D.R.; Farias, G.A.; Low, T.
Title Signatures of subband excitons in few-layer black phosphorus Type A1 Journal article
Year 2021 Publication Physical Review B Abbreviated Journal Phys Rev B
Volume 103 Issue 16 Pages 165428
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Recent experimental measurements of light absorption in few-layer black phosphorus (BP) revealed a series of high and sharp peaks, interspersed by pairs of lower and broader features. Here, we propose a theoretical model for these excitonic states in few-layer BP within a continuum approach for the in-plane degrees of freedom and a tight-binding approximation that accounts for interlayer couplings. This yields excitonic transitions between different combinations of the subbands created by the coupled BP layers, which leads to a series of high and low oscillator strength excitonic states, consistent with the experimentally observed bright and dark exciton peaks, respectively. The main characteristics of such subband exciton states, as well as the possibility to control their energies and oscillator strengths via applied electric and magnetic fields, are discussed, towards a full understanding of the excitonic spectrum of few-layer BP and its tunability.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000647175200002 Publication Date 2021-04-28
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2469-9969; 2469-9950 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor (up) 3.836 Times cited Open Access OpenAccess
Notes Approved Most recent IF: 3.836
Call Number UA @ admin @ c:irua:178384 Serial 8523
Permanent link to this record
 
 
Author Yang, W.; Misko, V.R.; Nelissen, K.; Kong, M.; Peeters, F.M.
Title Using self-driven microswimmers for particle separation Type A1 Journal article
Year 2012 Publication Soft matter Abbreviated Journal Soft Matter
Volume 8 Issue 19 Pages 5175-5179
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Microscopic self-propelled swimmers capable of autonomous navigation through complex environments provide appealing opportunities for localization, pick-up and delivery of micro and nanoscopic objects. Inspired by motile cells and bacteria, man-made microswimmers have been fabricated, and their motion in patterned surroundings has been experimentally studied. We propose to use self-driven artificial microswimmers for the separation of binary mixtures of colloids. We revealed different regimes of separation, including one with a velocity inversion. Our findings could be of use for various biological and medical applications.
Address
Corporate Author Thesis
Publisher Place of Publication Cambridge Editor
Language Wos 000303208700009 Publication Date 2012-03-26
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1744-683X;1744-6848; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor (up) 3.889 Times cited 45 Open Access
Notes ; This work was supported by the “Odysseus” Program of the Flemish Government and the Flemish Science Foundation (FWO-V1) (Belgium), the National Natural Science Foundation of China (No. 11047111), the State Key Program of National Natural Science of China (No. 51135007), the Research Fund for the Doctoral Program of Higher Education of China (No. 20111415120002), and the Major State Basic Research Development Program of China (973) (No. 2009CB724201). ; Approved Most recent IF: 3.889; 2012 IF: 3.909
Call Number UA @ lucian @ c:irua:98326 Serial 3826
Permanent link to this record
 
 
Author Reijniers, J.; Partoens, B.; Steckel, J.; Peremans, H.
Title HRTF measurement by means of unsupervised head movements with respect to a single fixed speaker Type A1 Journal article
Year 2020 Publication Ieee Access Abbreviated Journal Ieee Access
Volume 8 Issue Pages 92287-92300
Keywords A1 Journal article; Mass communications; Engineering Management (ENM); Condensed Matter Theory (CMT); Co-Design of Cyber-Physical Systems (Cosys-Lab)
Abstract In a standard state-of-the-art measurement the head-related transfer function (HRTF) is obtained in an anechoic room with an elaborate setup involving multiple calibrated loudspeakers. In search for a simplified method that would open up the possibility for an HRTF measurement in a home environment, it has been suggested that this setup could be replaced with one with a single, fixed loudspeaker. In such a setup, the subject samples different directions by moving the head with respect to this loudspeaker, while the head movements are tracked in some way. In this paper, the feasibility of such an approach is studied. To this end, the HRTF is measured in an unmodified (non-anechoic) room by means of a single external speaker and a high resolution head tracking system. The differences between the dynamically obtained HRTF and the standard static HRTF are investigated, and are shown to be mostly due to variable torso reflections.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000539041600001 Publication Date 2020-05-15
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2169-3536 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor (up) 3.9 Times cited 4 Open Access
Notes ; This work was supported in part by the Research Foundation Flanders (FWO) under Grant G023619N, and in part by the Agency for Innovation and Entrepreneurship (VLAIO). ; Approved Most recent IF: 3.9; 2020 IF: 3.244
Call Number UA @ admin @ c:irua:170318 Serial 6539
Permanent link to this record
 
 
Author Bafekry, A.; Nguyen, C., V; Goudarzi, A.; Ghergherehchi, M.; Shafieirad, M.
Title Investigation of strain and doping on the electronic properties of single layers of C₆N₆ and C₆N₈: a first principles study Type A1 Journal article
Year 2020 Publication Rsc Advances Abbreviated Journal Rsc Adv
Volume 10 Issue 46 Pages 27743-27751
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract In this work, by performing first-principles calculations, we explore the effects of various atom impurities on the electronic and magnetic properties of single layers of C(6)N(6)and C6N8. Our results indicate that atom doping may significantly modify the electronic properties. Surprisingly, doping Cr into a holey site of C(6)N(6)monolayer was found to exhibit a narrow band gap of 125 meV upon compression strain, considering the spin-orbit coupling effect. Also, a C atom doped in C(6)N(8)monolayer shows semi-metal nature under compression strains larger than -2%. Our results propose that Mg or Ca doped into strained C(6)N(6)may exhibit small band gaps in the range of 10-30 meV. In addition, a magnetic-to-nonmagnetic phase transition can occur under large tensile strains in the Ca doped C(6)N(8)monolayer. Our results highlight the electronic properties and magnetism of C(6)N(6)and C(6)N(8)monolayers. Our results show that the electronic properties can be effectively modified by atom doping and mechanical strain, thereby offering new possibilities to tailor the electronic and magnetic properties of C(6)N(6)and C(6)N(8)carbon nitride monolayers.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000553911800053 Publication Date 2020-07-24
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2046-2069 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor (up) 3.9 Times cited 11 Open Access
Notes ; This work was supported by the National Research Foundation of Korea (NRF) grant funded by the Korean government (MSIT) (NRF-2017R1A2B2011989). ; Approved Most recent IF: 3.9; 2020 IF: 3.108
Call Number UA @ admin @ c:irua:172111 Serial 6553
Permanent link to this record
 
 
Author Bafekry, A.; Shojai, F.; Hoat, D.M.; Shahrokhi, M.; Ghergherehchi, M.; Nguyen, C.
Title The mechanical, electronic, optical and thermoelectric properties of two-dimensional honeycomb-like of XSb (X = Si, Ge, Sn) monolayers: a first-principles calculations Type A1 Journal article
Year 2020 Publication Rsc Advances Abbreviated Journal Rsc Adv
Volume 10 Issue 51 Pages 30398-30405
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Herein, by using first-principles calculations, we demonstrate a two-dimensional (2D) of XSb (X = Si, Ge, and Sn) monolayers that have a honey-like crystal structure. The structural, mechanical, electronic, thermoelectric efficiency, and optical properties of XSb monolayers are studied.Ab initiomolecular dynamic simulations and phonon dispersion calculations suggests their good thermal and dynamical stabilities. The mechanical properties of XSb monolayers shows that the monolayers are considerably softer than graphene, and their in-plane stiffness decreases from SiSb to SnSb. Our results shows that the single layers of SiSb, GeSb and SnSb are semiconductor with band gap of 1.48, 0.77 and 0.73 eV, respectively. The optical analysis illustrate that the first absorption peaks of the SiSb, GeSb and SnSb monolayers along the in-plane polarization are located in visible range of light which may serve as a promising candidate to design advanced optoelectronic devices. Thermoelectric properties of the XSb monolayers, including Seebeck coefficient, electrical conductivity, electronic thermal conductivity, power factor and figure of merit are calculated as a function of doping level at temperatures of 300 K and 800 K. Between the studied two-dimensional materials (2DM), SiSb single layer may be the most promising candidate for application in the thermoelectric generators.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000561344000009 Publication Date 2020-08-17
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2046-2069 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor (up) 3.9 Times cited 2 Open Access
Notes ; This work was supported by the National Research Foundation of Korea (NRF) grant funded by the Korea government (MSIT) (NRF-2017R1A2B2011989). ; Approved Most recent IF: 3.9; 2020 IF: 3.108
Call Number UA @ admin @ c:irua:172074 Serial 6624
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Author Bafekry, A.; Shojaei, F.; Obeid, M.M.; Ghergherehchi, M.; Nguyen, C.; Oskouian, M.
Title Two-dimensional silicon bismotide (SiBi) monolayer with a honeycomb-like lattice: first-principles study of tuning the electronic properties Type A1 Journal article
Year 2020 Publication Rsc Advances Abbreviated Journal Rsc Adv
Volume 10 Issue 53 Pages 31894-31900
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Using density functional theory, we investigate a novel two-dimensional silicon bismotide (SiBi) that has a layered GaSe-like crystal structure.Ab initiomolecular dynamic simulations and phonon dispersion calculations suggest its good thermal and dynamical stability. The SiBi monolayer is a semiconductor with a narrow indirect bandgap of 0.4 eV. Our results show that the indirect bandgap decreases as the number of layers increases, and when the number of layers is more than six layers, direct-to-indirect bandgap switching occurs. The SiBi bilayer is found to be very sensitive to an E-field. The bandgap monotonically decreases in response to uniaxial and biaxial compressive strain, and reaches 0.2 eV at 5%, while at 6%, the semiconductor becomes a metal. For both uniaxial and biaxial tensile strains, the material remains a semiconductor and indirect-to-direct bandgap transition occurs at a strain of 3%. Compared to a SiBi monolayer with a layer thickness of 4.89 angstrom, the bandgap decreases with either increasing or decreasing layer thickness, and at a thicknesses of 4.59 to 5.01 angstrom, the semiconductor-to-metal transition happens. In addition, under pressure, the semiconducting character of the SiBi bilayer with a 0.25 eV direct bandgap is preserved. Our results demonstrate that the SiBi nanosheet is a promising candidate for designing high-speed low-dissipation devices.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000565206400027 Publication Date 2020-09-02
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2046-2069 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor (up) 3.9 Times cited 8 Open Access
Notes ; This work was supported by the National Research Foundation of Korea (NRF) grant, funded by the Korea government (MSIT) (NRF-2017R1A2B2011989). ; Approved Most recent IF: 3.9; 2020 IF: 3.108
Call Number UA @ admin @ c:irua:172045 Serial 6644
Permanent link to this record
 
 
Author Craco, L.; Carara, S.S.; Barboza, E. da S.; Milošević, M.V.; Pereira, T.A.S.
Title Electronic and valleytronic properties of crystalline boron-arsenide tuned by strain and disorder Type A1 Journal article
Year 2023 Publication RSC advances Abbreviated Journal
Volume 13 Issue 26 Pages 17907-17913
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Ab initio density functional theory (DFT) and DFT plus coherent potential approximation (DFT + CPA) are employed to reveal, respectively, the effect of in-plane strain and site-diagonal disorder on the electronic structure of cubic boron arsenide (BAs). It is demonstrated that tensile strain and static diagonal disorder both reduce the semiconducting one-particle band gap of BAs, and a V-shaped p-band electronic state emerges – enabling advanced valleytronics based on strained and disordered semiconducting bulk crystals. At biaxial tensile strains close to 15% the valence band lineshape relevant for optoelectronics is shown to coincide with one reported for GaAs at low energies. The role played by static disorder on the As sites is to promote p-type conductivity in the unstrained BAs bulk crystal, consistent with experimental observations. These findings illuminate the intricate and interdependent changes in crystal structure and lattice disorder on the electronic degrees of freedom of semiconductors and semimetals.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 001008414700001 Publication Date 2023-06-13
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2046-2069 ISBN Additional Links UA library record; WoS full record
Impact Factor (up) 3.9 Times cited Open Access OpenAccess
Notes Approved Most recent IF: 3.9; 2023 IF: 3.108
Call Number UA @ admin @ c:irua:197317 Serial 8861
Permanent link to this record
 
 
Author Dixit, H.; Saniz, R.; Lamoen, D.; Partoens, B.
Title Accurate pseudopotential description of the GW bandstructure of ZnO Type A1 Journal article
Year 2011 Publication Computer physics communications Abbreviated Journal Comput Phys Commun
Volume 182 Issue 9 Pages 2029-2031
Keywords A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
Abstract We present the GW band structure of ZnO in its wurtzite (WZ), zincblende (ZB) and rocksalt (RS) phases at the Γ point, calculated within the GW approximation. We have used a Zn20+ pseudopotential which is essential for the adequate treatment of the exchange interaction in the self-energy. The accuracy of the pseudopotential used is also discussed. The effect of the pd hybridization on the GW corrections to the band gap is correlated by comparing the ZB and RS phase.
Address
Corporate Author Thesis
Publisher Place of Publication Amsterdam Editor
Language Wos 000292675100062 Publication Date 2011-02-17
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0010-4655; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor (up) 3.936 Times cited 18 Open Access
Notes ; ; Approved Most recent IF: 3.936; 2011 IF: 3.268
Call Number UA @ lucian @ c:irua:90761 Serial 51
Permanent link to this record
 
 
Author Arsoski, V.V.; Čukarić, N.A.; Tadic, M.Z.; Peeters, F.M.
Title An efficient finite-difference scheme for computation of electron states in free-standing and core-shell quantum wires Type A1 Journal article
Year 2015 Publication Computer physics communications Abbreviated Journal Comput Phys Commun
Volume 197 Issue 197 Pages 17-26
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract The electron states in axially symmetric quantum wires are computed by means of the effective-mass Schrodinger equation, which is written in cylindrical coordinates phi, rho, and z. We show that a direct discretization of the Schrodinger equation by central finite differences leads to a non-symmetric Hamiltonian matrix. Because diagonalization of such matrices is more complex it is advantageous to transform it in a symmetric form. This can be done by the Liouville-like transformation proposed by Rizea et al. (2008), which replaces the wave function psi(rho) with the function F(rho) = psi(rho)root rho and transforms the Hamiltonian accordingly. Even though a symmetric Hamiltonian matrix is produced by this procedure, the computed wave functions are found to be inaccurate near the origin, and the accuracy of the energy levels is not very high. In order to improve on this, we devised a finite-difference scheme which discretizes the Schrodinger equation in the first step, and then applies the Liouville-like transformation to the difference equation. Such a procedure gives a symmetric Hamiltonian matrix, resulting in an accuracy comparable to the one obtained with the finite element method. The superior efficiency of the new finite-difference scheme (FDM) is demonstrated for a few p-dependent one-dimensional potentials which are usually employed to model the electron states in free-standing and core shell quantum wires. The new scheme is compared with the other FDM schemes for solving the effective-mass Schrodinger equation, and is found to deliver energy levels with much smaller numerical error for all the analyzed potentials. It also gives more accurate results than the scheme of Rizea et al., except for the ground state of an infinite rectangular potential in freestanding quantum wires. Moreover, the PT symmetry is invoked to explain similarities and differences between the considered FDM schemes. (C) 2015 Elsevier B.V. All rights reserved.
Address
Corporate Author Thesis
Publisher Place of Publication Amsterdam Editor
Language Wos 000362919500003 Publication Date 2015-08-08
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0010-4655 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor (up) 3.936 Times cited 4 Open Access
Notes ; This work was supported by the Ministry of Education, Science, and Technological Development of Serbia (project III 45003) and the Fonds Wetenschappelijk Onderzoek (Belgium). ; Approved Most recent IF: 3.936; 2015 IF: 3.112
Call Number UA @ lucian @ c:irua:129412 Serial 4139
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Author Vanherck, J.; Bacaksiz, C.; Sorée, B.; Milošević, M.V.; Magnus, W.
Title 2D ferromagnetism at finite temperatures under quantum scrutiny Type A1 Journal article
Year 2020 Publication Applied Physics Letters Abbreviated Journal Appl Phys Lett
Volume 117 Issue 5 Pages 052401
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Recent years have seen a tremendous rise of two-dimensional (2D) magnetic materials, several of which were verified experimentally. However, most of the theoretical predictions to date rely on ab initio methods, at zero temperature and fluctuation-free, while one certainly expects detrimental quantum fluctuations at finite temperatures. Here, we present the solution of the quantum Heisenberg model for honeycomb/hexagonal lattices with anisotropic exchange interaction up to third nearest neighbors and in an applied field in arbitrary direction, which answers the question whether long-range magnetization can indeed survive in the ultrathin limit of materials, up to which temperature, and what the characteristic excitation (magnon) frequencies are, all essential to envisaged applications of magnetic 2D materials. We find that long-range magnetic order persists at finite temperature for materials with overall easy-axis anisotropy. We validate the calculations on the examples of monolayers CrI3, CrBr3, and MnSe2. Moreover, we provide an easy-to-use tool to calculate Curie temperatures of new 2D computational materials.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000559330100001 Publication Date 2020-08-03
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0003-6951; 1077-3118 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor (up) 4 Times cited 8 Open Access
Notes ; This work was supported by the Research Foundation-Flanders (FWO) and the special research funds of the University of Antwerp (BOF-UA). ; Approved Most recent IF: 4; 2020 IF: 3.411
Call Number UA @ admin @ c:irua:171176 Serial 6445
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Author Li, L.; Kong, X.; Chen, X.; Li, J.; Sanyal, B.; Peeters, F.M.
Title Monolayer 1T-LaN₂ : Dirac spin-gapless semiconductor of p-state and Chern insulator with a high Chern number Type A1 Journal article
Year 2020 Publication Applied Physics Letters Abbreviated Journal Appl Phys Lett
Volume 117 Issue 14 Pages 143101
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Two-dimensional transition-metal dinitrides have attracted considerable attention in recent years due to their rich magnetic properties. Here, we focus on rare-earth-metal elements and propose a monolayer of lanthanum dinitride with a 1T structural phase, 1T-LaN2. Using first-principles calculations, we systematically investigated the structure, stability, magnetism, and band structure of this material. It is a flexible and stable monolayer exhibiting a low lattice thermal conductivity, which is promising for future thermoelectric devices. The monolayer shows the ferromagnetic ground state with a spin-polarized band structure. Two linear spin-polarized bands cross at the Fermi level forming a Dirac point, which is formed by the p atomic orbitals of the N atoms, indicating that monolayer 1T-LaN2 is a Dirac spin-gapless semiconductor of p-state. When the spin-orbit coupling is taken into account, a large nontrivial indirect bandgap (86/354meV) can be opened at the Dirac point, and three chiral edge states are obtained, corresponding to a high Chern number of C=3, implying that monolayer 1T-LaN2 is a Chern insulator. Importantly, this kind of band structure is expected to occur in more monolayers of rare-earth-metal dinitride with a 1T structural phase.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000578551800001 Publication Date 2020-10-06
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0003-6951; 1077-3118 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor (up) 4 Times cited 13 Open Access
Notes ; This work was supported by the Natural Science Foundation of Hebei Province (Grant No. A2020202031), the FLAG-ERA project TRANS2DTMD, the Swedish Research Council project grant (No. 2016-05366), and the Swedish Research Links program grant (No. 2017-05447). The resources and services used in this work were provided by the VSC (Flemish Supercomputer Center), funded by the Research Foundation-Flanders (FWO) and the Flemish Government, and Swedish National Infrastructure for Computing (SNIC). A portion of this research (Xiangru Kong) was conducted at the Center for Nanophase Materials Sciences, which is a DOE Office of Science User Facility. Xin Chen thanks the China scholarship council for financial support from the China Scholarship Council (CSC, No. 201606220031). ; Approved Most recent IF: 4; 2020 IF: 3.411
Call Number UA @ admin @ c:irua:172674 Serial 6564
Permanent link to this record
 
 
Author Dong, H.M.; Tao, Z.H.; Li, L.L.; Huang, F.; Xu, W.; Peeters, F.M.
Title Substrate dependent terahertz response of monolayer WS₂ Type A1 Journal article
Year 2020 Publication Applied Physics Letters Abbreviated Journal Appl Phys Lett
Volume 116 Issue 20 Pages 1-4
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract We investigate experimentally the terahertz (THz) optoelectronic properties of monolayer (ML) tungsten disulfide (WS2) placed on different substrates using THz time-domain spectroscopy (TDS). We find that the THz optical response of n-type ML WS2 depends sensitively on the choice of the substrate. This dependence is found to be a consequence of substrate induced charge transfer, extra scattering centers, and electronic localization. Through fitting the experimental results with the Drude-Smith formula, we can determine the key sample parameters (e.g., the electronic relaxation time, electron density, and electronic localization factor) of ML WS2 on different substrates. The temperature dependence of these parameters is examined. Our results show that the THz TDS technique is an efficient non-contact method that can be utilized to characterize and investigate the optoelectronic properties of nano-devices based on ML WS2.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000536282300001 Publication Date 2020-05-20
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0003-6951; 1077-3118 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor (up) 4 Times cited 10 Open Access
Notes ; This work was supported by the Fundamental Research Funds for the Central Universities (Grant No. 2018GF09) and by the National Natural Science foundation of China (Nos. U1930116 and 11574319). ; Approved Most recent IF: 4; 2020 IF: 3.411
Call Number UA @ admin @ c:irua:170255 Serial 6620
Permanent link to this record
 
 
Author Kong, X.; Li, L.; Liang, L.; Peeters, F.M.; Liu, X.-J.
Title The magnetic, electronic, and light-induced topological properties in two-dimensional hexagonal FeX₂ (X=Cl, Br, I) monolayers Type A1 Journal article
Year 2020 Publication Applied Physics Letters Abbreviated Journal Appl Phys Lett
Volume 116 Issue 19 Pages 192404-192405
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Using Floquet-Bloch theory, we propose to realize chiral topological phases in two-dimensional (2D) hexagonal FeX2 (X=Cl, Br, I) monolayers under irradiation of circularly polarized light. Such 2D FeX2 monolayers are predicted to be dynamically stable and exhibit both ferromagnetic and semiconducting properties. To capture the full topological physics of the magnetic semiconductor under periodic driving, we adopt ab initio Wannier-based tight-binding methods for the Floquet-Bloch bands, with the light-induced bandgap closings and openings being obtained as the light field strength increases. The calculations of slabs with open boundaries show the existence of chiral edge states. Interestingly, the topological transitions with branches of chiral edge states changing from zero to one and from one to two by tuning the light amplitude are obtained, showing that the topological Floquet phase of high Chern number can be induced in the present Floquet-Bloch systems. Published under license by AIP Publishing.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000533500900001 Publication Date 2020-05-11
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0003-6951; 1077-3118 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor (up) 4 Times cited 13 Open Access
Notes ; This work was supported by the Ministry of Science and Technology of China (MOST) (Grant No. 2016YFA0301604), the National Natural Science Foundation of China (NSFC) (Nos. 11574008, 11761161003, 11825401, and 11921005), the Strategic Priority Research Program of Chinese Academy of Science (Grant No. XDB28000000), the Fonds voor Wetenschappelijk Onderzoek (FWO-Vl), and the FLAG-ERA Project TRANS 2D TMD. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center), funded by the Research Foundation-Flanders (FWO) and the Flemish Government-Department EWI-and the National Supercomputing Center in Tianjin, funded by the Collaborative Innovation Center of Quantum Matter. This research also used resources of the Compute and Data Environment for Science (CADES) at the Oak Ridge National Laboratory, which was supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC05-00OR22725. X.K. and L.L. also acknowledge the work conducted at the Center for Nanophase Materials Sciences, which is a U.S. Department of Energy Office of Science User Facility. ; Approved Most recent IF: 4; 2020 IF: 3.411
Call Number UA @ admin @ c:irua:169496 Serial 6623
Permanent link to this record
 
 
Author Yu, Y.; Xie, X.; Liu, X.; Li, J.; Peeters, F.M.; Li, L.
Title Two-dimensional semimetal states in transition metal trichlorides : a first-principles study Type A1 Journal article
Year 2022 Publication Applied physics letters Abbreviated Journal Appl Phys Lett
Volume 121 Issue 11 Pages 112405-112407
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract The two-dimensional (2D) transition metal trihalide (TMX3, X = Cl, Br, I) family has attracted considerable attention in recent years due to the realization of CrCl3, CrBr3, and CrI3 monolayers. Up to now, the main focus of the theoretically predicted TMX3 monolayers has been on the Chern insulator states, which can realize the quantum anomalous Hall effect. Here, using first-principles calculations, we theoretically demonstrate that the stable OsCl3 monolayer has a ferromagnetic ground state and a spin-polarized Dirac point without spin-orbit coupling (SOC), which disappears in the band structure of a Janus OsBr1.5Cl1.5 monolayer. We find that OsCl3 exhibits in-plane magnetization when SOC is included. By manipulating the magnetization direction along the C-2 symmetry axis of the OsCl3 structure, a gapless half-Dirac semimetal state with SOC can be achieved, which is different from the gapped Chern insulator state. Both semimetal states of OsCl3 monolayer without and with SOC exhibit a linear half-Dirac point (twofold degenerate) with high Fermi velocities. The achievement of the 2D semimetal state with SOC is expected to be found in other TMX3 monolayers, and we confirm it in a TiCl3 monolayer. This provides a different perspective to study the band structure with SOC of the 2D TMX3 family.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000863219400003 Publication Date 2022-09-15
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0003-6951; 1077-3118 ISBN Additional Links UA library record; WoS full record
Impact Factor (up) 4 Times cited Open Access OpenAccess
Notes Approved Most recent IF: 4
Call Number UA @ admin @ c:irua:191541 Serial 7223
Permanent link to this record
 
 
Author Kourmoulakis, G.; Michail, A.; Paradisanos, I.; Marie, X.; Glazov, M.M.; Jorissen, B.; Covaci, L.; Stratakis, E.; Papagelis, K.; Parthenios, J.; Kioseoglou, G.
Title Biaxial strain tuning of exciton energy and polarization in monolayer WS2 Type A1 Journal Article
Year 2023 Publication Applied Physics Letters Abbreviated Journal
Volume 123 Issue 22 Pages
Keywords A1 Journal Article; Condensed Matter Theory (CMT) ;
Abstract We perform micro-photoluminescence and Raman experiments to examine the impact of biaxial tensile strain on the optical properties of WS2 monolayers. A strong shift on the order of −130 meV per % of strain is observed in the neutral exciton emission at room temperature. Under near-resonant excitation, we measure a monotonic decrease in the circular polarization degree under the applied strain. We experimentally separate the effect of the strain-induced energy detuning and evaluate the pure effect coming from the biaxial strain. The analysis shows that the suppression of the circular polarization degree under the biaxial strain is related to an interplay of energy and polarization relaxation channels as well as to variations in the exciton oscillator strength affecting the long-range exchange interaction.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 001124156400003 Publication Date 2023-11-27
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0003-6951 ISBN Additional Links UA library record; WoS full record
Impact Factor (up) 4 Times cited Open Access
Notes Hellenic Foundation for Research and Innovation, HFRI-FM17-3034 ; Approved Most recent IF: 4; 2023 IF: 3.411
Call Number CMT @ cmt @c:irua:202178 Serial 8991
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Author Li, L.L.; Gillen, R.; Palummo, M.; Milošević, M.V.; Peeters, F.M.
Title Strain tunable interlayer and intralayer excitons in vertically stacked MoSe₂/WSe₂ heterobilayers Type A1 Journal article
Year 2023 Publication Applied physics letters Abbreviated Journal
Volume 123 Issue 3 Pages 033102-33106
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Recently, interlayer and intralayer excitons in transition metal dichalcogenide heterobilayers have been studied both experimentally and theoretically. In spite of a growing interest, these layer-resolved excitons in the presence of external stimuli, such as strain, remain not fully understood. Here, using density-functional theory calculations with many-body effects, we explore the excitonic properties of vertically stacked MoSe2/WSe2 heterobilayer in the presence of in-plane biaxial strain of up to 5%. We calculate the strain dependence of exciton absorption spectrum, oscillator strength, wave function, and binding energy by solving the Bethe-Salpeter equation on top of the standard GW approach. We identify the interlayer and intralayer excitons by analyzing their electron-hole weights and spatial wave functions. We show that with the increase in strain magnitude, the absorption spectrum of the interlayer and intralayer excitons is red-shifted and re-ordered, and the binding energies of these layer-resolved excitons decrease monotonically and almost linearly. We derive the sensitivity of exciton binding energy to the applied strain and find that the intralayer excitons are more sensitive to strain than the interlayer excitons. For instance, a sensitivity of -7.9 meV/% is derived for the intra-MoSe2-layer excitons, which is followed by -7.4 meV/% for the intra-WSe2-layer excitons, and by -4.2 meV/% for the interlayer excitons. Our results indicate that interlayer and intralayer excitons in vertically stacked MoSe2/WSe2 heterobilayer are efficiently tunable by in-plane biaxial strain.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 001033604700003 Publication Date 2023-07-20
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0003-6951; 1077-3118 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor (up) 4 Times cited Open Access OpenAccess
Notes Approved Most recent IF: 4; 2023 IF: 3.411
Call Number UA @ admin @ c:irua:198382 Serial 8823
Permanent link to this record
 
 
Author Tyutyunnik, A.P.; Slobodin, B.V.; Samigullina, R.F.; Verberck, B.; Tarakina, N.V.
Title K2CaV2O7 : a pyrovanadate with a new layered type of structure in the A2BV2O7 family Type A1 Journal article
Year 2013 Publication Journal of the Chemical Society : Dalton transactions Abbreviated Journal Dalton T
Volume 42 Issue 4 Pages 1057-1064
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract The crystal structure of K2CaV2O7 prepared by a conventional solid-state reaction has been solved by a direct method and refined using Rietveld full profile fitting based on X-ray powder diffraction data. This compound crystallises in the triclinic space group (P (1) over bar, Z = 2) with unit cell constants a = 7.1577(1) angstrom, b = 10.5104(2) angstrom, c = 5.8187(1) angstrom, alpha = 106.3368(9)degrees, beta = 106.235(1)degrees, gamma = 71.1375(9)degrees. The structure can be described as infinite undulating CaV2O72- layers parallel to the ac plane, which consist of pairs of edge-sharing CaO6 octahedra connected to each other through V2O7 pyrogroups. The potassium atoms are positioned in two sites between the layers, with a distorted IX-fold coordination of oxygen atoms. The chemical composition obtained from the structural solution was confirmed by energy-dispersive X-ray analysis. The stability of compounds in the family of alkali metal calcium pyrovanadates is discussed based on an analysis of the correlation between anion and cation sizes and theoretical first-principles calculations.
Address
Corporate Author Thesis
Publisher Place of Publication London Editor
Language Wos 000312659200030 Publication Date 2012-10-04
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1477-9226;1477-9234; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor (up) 4.029 Times cited 3 Open Access
Notes ; N.V.T. acknowledges funding by the Bavarian Ministry of Sciences, Research and the Arts. B. V. was financially supported by the Flemish Science Foundation (FWO-Vlaanderen). ; Approved Most recent IF: 4.029; 2013 IF: 4.097
Call Number UA @ lucian @ c:irua:105945 Serial 3536
Permanent link to this record
 
 
Author Xiao, H.; Zhang, Z.; Xu, W.; Wang, Q.; Xiao, Y.; Ding, L.; Huang, J.; Li, H.; He, B.; Peeters, F.M.
Title Terahertz optoelectronic properties of synthetic single crystal diamond Type A1 Journal article
Year 2023 Publication Diamond and related materials Abbreviated Journal
Volume 139 Issue Pages 110266-110268
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract A systematic investigation is undertaken for studying the optoelectronic properties of single crystal diamond (SCD) grown by microwave plasma chemical vapor deposition (MPCVD). It is indicated that, without intentional doping and surface treatment during the sample growth, the terahertz (THz) optical conduction in SCD is mainly affected by surface H-terminations, -OH-, O- and N-based functional groups. By using THz time-domain spectroscopy (TDS), we measure the transmittance, the complex dielectric constant and optical conductivity σ(ω) of SCD. We find that SCD does not show typical semiconductor characteristics in THz regime, where σ(ω) cannot be described rightly by the conventional Drude formula. Via fitting the real and imaginary parts of σ(ω) to the Drude-Smith formula, the ratio of the average carrier density to the effective electron mass γ = ne/m*, the electronic relaxation time τ and the electronic backscattering or localization factor can be determined optically. The temperature dependence of these parameters is examined. From the temperature dependence of γ, a metallic to semiconductor transition is observed at about T = 10 K. The temperature dependence of τ is mainly induced by electron coupling with acoustic-phonons and there is a significant effect of photon-induced electron backscattering or localization in SCD. This work demonstrates that THz TDS is a powerful technique in studying SCD which contains H-, N- and O-based bonds and has low electron density and high dc resistivity. The results obtained from this study can benefit us to gain an in-depth understanding of SCD and may provide new guidance for the application of SCD as electronic, optical and optoelectronic materials.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos Publication Date 2023-08-02
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0925-9635 ISBN Additional Links UA library record
Impact Factor (up) 4.1 Times cited Open Access
Notes Approved Most recent IF: 4.1; 2023 IF: 2.561
Call Number UA @ admin @ c:irua:200920 Serial 9103
Permanent link to this record
 
 
Author Çakir, D.; Sahin, H.; Peeters, F.M.
Title Doping of rhenium disulfide monolayers : a systematic first principles study Type A1 Journal article
Year 2014 Publication Physical chemistry, chemical physics Abbreviated Journal Phys Chem Chem Phys
Volume 16 Issue 31 Pages 16771-16779
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract The absence of a direct-to-indirect band gap transition in ReS2 when going from the monolayer to bulk makes it special among the other semiconducting transition metal dichalcogenides. The functionalization of this promising layered material emerges as a necessity for the next generation technological applications. Here, the structural, electronic, and magnetic properties of substitutionally doped ReS2 monolayers at either the S or Re site were systematically studied by using first principles density functional calculations. We found that substitutional doping of ReS2 depends sensitively on the growth conditions of ReS2. Among the large number of non-metallic atoms, namely H, B, C, Se, Te, F, Br, Cl, As, P. and N, we identified the most promising candidates for n-type and p-type doping of ReS2. While Cl is an ideal candidate for n-type doping, P appears to be the most promising candidate for p-type doping of the ReS2 monolayer. We also investigated the doping of ReS2 with metal atoms, namely Mo, W, Ti, V. Cr, Co, Fe, Mn, Ni, Cu, Nb, Zn, Ru, Os and Pt. Mo, Nb, Ti, and V atoms are found to be easily incorporated in a single layer of ReS2 as substitutional impurities at the Re site for all growth conditions considered in this work. Tuning chemical potentials of dopant atoms energetically makes it possible to dope ReS2 with Fe, Co, Cr, Mn, W, Ru, and Os at the Re site. We observe a robust trend for the magnetic moments when substituting a Re atom with metal atoms such that depending on the electronic configuration of dopant atoms, the net magnetic moment of the doped ReS2 becomes either 0 or 1 mu(B). Among the metallic dopants, Mo is the best candidate for p-type doping of ReS2 owing to its favorable energetics and promising electronic properties.
Address
Corporate Author Thesis
Publisher Place of Publication Cambridge Editor
Language Wos 000340075700048 Publication Date 2014-07-02
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1463-9076;1463-9084; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor (up) 4.123 Times cited 58 Open Access
Notes ; This work was supported by the Flemish Science Foundation (FWO-VI) and the Methusalem foundation of the Flemish government. Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure), and HPC infrastructure of the University of Antwerp (CalcUA) a division of the Flemish Supercomputer Center (VSC), which is funded by the Hercules foundation. H.S. is supported by a FWO Pegasus-long Marie Curie Fellowship. D.C. is supported by a FWO Pegasus-short Marie Curie Fellowship. ; Approved Most recent IF: 4.123; 2014 IF: 4.493
Call Number UA @ lucian @ c:irua:118742 Serial 752
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