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Author Zhou, S.; Xu, W.; Xiao, Y.; Xiao, H.; Zhang, J.; Wang, Z.; He, G.; Liu, J.; Li, Y.; Peeters, F.M. pdf  url
doi  openurl
  Title Influence of neutron irradiation on X-ray diffraction, Raman spectrum and photoluminescence from pyrolytic and hot-pressed hexagonal boron nitride Type A1 Journal article
  Year 2023 Publication Journal of luminescence Abbreviated Journal  
  Volume 263 Issue Pages 120118-8  
  Keywords (up) A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract Hexagonal boron nitride (hBN) is considered as an ideal semiconductor material for solid-state neutron detector, owing to its large neutron scattering section because of the low atomic number of B and excellent physical properties. Here we study the influence of neutron irradiation on crystal structure and on intermediate energy state (IMES) levels induced by the presence of impurities and defects in hBN. Large-size and thick pyrolytic and hot-pressed hBN (PBN and HBN) samples, which can be directly applied for neutron detector devices, are prepared and bombarded by neutrons with different irradiation fluences. The SEM and TEM are used to observe the sample difference of PBN and HBN. X-ray diffraction and Raman spectroscopy are applied to examine the influence of neutron irradiation on lattice structures along different crystal directions of PBN and HBN samples. Photoluminescence (PL) is employed to study the effect of neutron irradiation on IMESs in these samples. We find that the neutron irradiation does not alter the in-plane lattice structures of both PBN and HBN samples, but it can release the inter-layer tensions induced by sample growth of the PBN samples. Interestingly and surprisingly, the neutron irradiation does not affect the IMES levels responsible for PL generation, where PL is attributed mainly from phonon-assisted radiative electron-hole coupling for both PBN and HBN samples. Furthermore, the results indicate that the neutron irradiation can weaken the effective carrier-phonon coupling and exciton transitions in PBN and HBN samples. Overall, both PBN and HBN samples show some degree of the resistance to neutron irradiation in terms of these basic physical properties. The interesting and important findings from this work can help us to gain an in-depth understanding of the influence of neutron irradiation on basic physical properties of hBN materials. These effects can be taken into account when designing and applying the hBN materials for neutron detectors.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 001077086300001 Publication Date 2023-08-09  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0022-2313 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.6 Times cited Open Access  
  Notes Approved Most recent IF: 3.6; 2023 IF: 2.686  
  Call Number UA @ admin @ c:irua:200393 Serial 9047  
Permanent link to this record
 

 
Author Dong, H.M.; Liang, H.P.; Tao, Z.H.; Duan, Y.F.; Milošević, M.V.; Chang, K. doi  openurl
  Title Interface thermal conductivities induced by van der Waals interactions Type A1 Journal article
  Year 2024 Publication Physical chemistry, chemical physics Abbreviated Journal  
  Volume 26 Issue 5 Pages 4047-4051  
  Keywords (up) A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract The interface heat transfer of two layers induced by van der Waals (vdW) contacts is theoretically investigated, based on first-principles calculations at low temperatures. The results suggest that out-of-plane acoustic phonons with low frequencies dominate the interface thermal transport due to the vdW interaction. The interface thermal conductivity is proportional to the cubic of temperature at very low temperatures, but becomes linearly proportional to temperature as temperature increases. We show that manipulating the strain alters vdW coupling, leading to increased interfacial thermal conductivity at the interface. Our findings provide valuable insights into the interface heat transport in vdW heterostructures and support further design and optimization of electronic and optoelectronic nanodevices based on vdW contacts. The heat transfer induced by van der Waals contacts is dominated by ZA phonons. The interface thermal conductivity is proportional to the cubic of temperature, but becomes linearly proportional to temperature as temperature increases.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 001142323400001 Publication Date 2024-01-09  
  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  
  Impact Factor 3.3 Times cited Open Access Not_Open_Access  
  Notes Approved Most recent IF: 3.3; 2024 IF: 4.123  
  Call Number UA @ admin @ c:irua:202795 Serial 9050  
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Author Marazzi, E.; Ghojavand, A.; Pirard, J.; Petretto, G.; Charlier, J.-C.; Rignanese, G.-M. pdf  doi
openurl 
  Title Modeling symmetric and defect-free carbon schwarzites into various zeolite templates Type A1 Journal article
  Year 2023 Publication Carbon Abbreviated Journal  
  Volume 215 Issue Pages 118385-118389  
  Keywords (up) A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract Recently, a process has been proposed for generating negatively-curved carbon schwarzites via zeolite-templating (Braun et al., 2018). However, the proposed process leads to atomistic models which are not very symmetric and often rather defective. In the present work, an improved generation approach is developed, by imposing symmetry constraints, which systematically leads to defect-free, hence more stable, schwarzites. The stability of the newly predicted symmetric schwarzites is also compared to that of other carbon nanostructures (in particular carbon nanotubes – CNTs), which could also be accommodated within the same templates. Our results suggest that only a few of these (such as FAU, SBT and SBS) can fit schwarzites more stable than CNTs. Our predictions could help experimentalists in the crucial choice of the template for the challenging synthesis of schwarzites. Furthermore, being highly symmetric and stable phases, the models could also be synthesized by means of other experimental procedures.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 001078649800001 Publication Date 2023-09-04  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0008-6223 ISBN Additional Links UA library record; WoS full record  
  Impact Factor 10.9 Times cited Open Access  
  Notes Approved Most recent IF: 10.9; 2023 IF: 6.337  
  Call Number UA @ admin @ c:irua:200314 Serial 9057  
Permanent link to this record
 

 
Author Linek, J.; Wyszynski, M.; Müller, B.; Korinski, D.; Milošević, M.V.; Kleiner, R.; Koelle, D. pdf  doi
openurl 
  Title On the coupling of magnetic moments to superconducting quantum interference devices Type A1 Journal article
  Year 2024 Publication Superconductor science and technology Abbreviated Journal  
  Volume 37 Issue 2 Pages 025010-25012  
  Keywords (up) A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract We investigate the coupling factor phi( mu) that quantifies the magnetic flux phi per magnetic moment mu of a point-like magnetic dipole that couples to a superconducting quantum interference device (SQUID). Representing the dipole by a tiny current-carrying (Amperian) loop, the reciprocity of mutual inductances of SQUID and Amperian loop provides an elegant way of calculating phi(mu)(r,e(mu)) vs. position r and orientation e(mu) of the dipole anywhere in space from the magnetic field B-J(r) produced by a supercurrent circulating in the SQUID loop. We use numerical simulations based on London and Ginzburg-Landau theory to calculate phi (mu) from the supercurrent density distributions in various superconducting loop geometries. We treat the far-field regime ( r greater than or similar to a= inner size of the SQUID loop) with the dipole placed on (oriented along) the symmetry axis of circular or square shaped loops. We compare expressions for phi (mu) from simple filamentary loop models with simulation results for loops with finite width w (outer size A > alpha), thickness d and London penetration depth lambda(L )and show that for thin ( d << alpha ) and narrow (w < alpha) loops the introduction of an effective loop size a(eff) in the filamentary loop-model expressions results in good agreement with simulations. For a dipole placed right in the center of the loop, simulations provide an expression phi(mu)(a,A,d,lambda(L)) that covers a wide parameter range. In the near-field regime (dipole centered at small distance z above one SQUID arm) only coupling to a single strip representing the SQUID arm has to be considered. For this case, we compare simulations with an analytical expression derived for a homogeneous current density distribution, which yields excellent agreement for lambda(L)>w,d . Moreover, we analyze the improvement of phi(mu) provided by the introduction of a narrow constriction in the SQUID arm below the magnetic dipole.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 001145725500001 Publication Date 2024-01-04  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0953-2048 ISBN Additional Links UA library record; WoS full record  
  Impact Factor 3.6 Times cited Open Access Not_Open_Access  
  Notes Approved Most recent IF: 3.6; 2024 IF: 2.878  
  Call Number UA @ admin @ c:irua:202759 Serial 9067  
Permanent link to this record
 

 
Author Liu, J.; Xu, W.; Xiao, Y.M.; Ding, L.; Li, H.W.; Peeters, F.M. url  doi
openurl 
  Title Optical spectrum of n-type and p-type monolayer MoS₂ in the presence of proximity-induced interactions Type A1 Journal article
  Year 2023 Publication Journal of applied physics Abbreviated Journal  
  Volume 134 Issue 22 Pages 224301-224307  
  Keywords (up) A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract In this paper, we examined the effects of proximity-induced interactions such as Rashba spin-orbit coupling and effective Zeeman fields (EZFs) on the optical spectrum of n-type and p-type monolayer (ML)-MoS2. The optical conductivity is evaluated using the standard Kubo formula under random-phase approximation by including the effective electron-electron interaction. It has been found that there exist two absorption peaks in n-type ML-MoS2 and two knife shaped absorptions in p-type ML-MoS2, which are contributed by the inter-subband spin-flip electronic transitions within conduction and valence bands at valleys K and K ' with a lifted valley degeneracy. The optical absorptions in n-type and p-type ML-MoS 2 occur in THz and infrared radiation regimes and the position, height, and shape of them can be effectively tuned by Rashba parameter, EZF parameters, and carrier density. The interesting theoretical predictions in this study would be helpful for the experimental observation of the optical absorption in infrared to THz bandwidths contributed by inter-subband spin-flip electronic transitions in a lifted valley degeneracy monolayer transition metal dichalcogenides system. The obtained results indicate that ML-MoS2 with the platform of proximity interactions make it a promising infrared and THz material for optics and optoelectronics.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 001135684400003 Publication Date 2023-12-11  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0021-8979; 1089-7550 ISBN Additional Links UA library record; WoS full record  
  Impact Factor 3.2 Times cited Open Access  
  Notes Approved Most recent IF: 3.2; 2023 IF: 2.068  
  Call Number UA @ admin @ c:irua:202777 Serial 9069  
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Author Li, H.; Pandey, T.; Jiang, Y.; Gu, X.; Lindsay, L.; Koh, Y.K. pdf  doi
openurl 
  Title Origins of heat transport anisotropy in MoTe₂ and other bulk van der Waals materials Type A1 Journal article
  Year 2023 Publication Materials Today Physics Abbreviated Journal  
  Volume 37 Issue Pages 101196-101198  
  Keywords (up) A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract Knowledge of how heat flows anisotropically in van der Waals (vdW) materials is crucial for thermal management of emerging 2D materials devices and design of novel anisotropic thermoelectric materials. Despite the importance, anisotropic heat transport in vdW materials is yet to be systematically studied and is often presumably attributed to anisotropic speeds of sound in vdW materials due to soft interlayer bonding relative to covalent in-plane networks of atoms. In this work, we investigate the origins of the anisotropic heat transport in vdW materials, through time-domain thermoreflectance (TDTR) measurements and first-principles calculations of anisotropic thermal conductivity of three different phases of MoTe2. MoTe2 is ideal for the study due to its weak anisotropy in the speeds of sound. We find that even when the speeds of sound are roughly isotropic, the measured thermal conductivity of MoTe2 along the c-axis is 5-8 times lower than that along the in-plane axes. We derive meaningful characteristic heat capacity, phonon group velocity, and relaxation times from our first principles calculations for selected vdW materials (MoTe2, BP, h-BN, and MoS2), to assess the contributions of these factors to the anisotropic heat transport. Interestingly, we find that the main contributor to the heat transport anisotropy in vdW materials is anisotropy in heat capacity of the dominant heat-carrying phonon modes in different directions, which originates from anisotropic optical phonon dispersion and disparity in the frequency of heat-carrying phonons in different directions. The discrepancy in frequency of the heat-carrying phonons also leads to similar to 2 times larger average relaxation times in the cross-plane direction, and partially explains the apparent dependence of the anisotropic heat transport on the anisotropic speeds of sound. This work provides insight into understanding of the anisotropic heat transport in vdW materials.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 001093005700001 Publication Date 2023-08-09  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2542-5293 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 11.5 Times cited Open Access  
  Notes Approved Most recent IF: 11.5; 2023 IF: NA  
  Call Number UA @ admin @ c:irua:201295 Serial 9070  
Permanent link to this record
 

 
Author Bekaert, J. pdf  doi
openurl 
  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 (up) 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 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  
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Author Zhang, C.; Ren, K.; Wang, S.; Luo, Y.; Tang, W.; Sun, M. pdf  doi
openurl 
  Title Recent progress on two-dimensional van der Waals heterostructures for photocatalytic water splitting : a selective review Type A1 Journal article
  Year 2023 Publication Journal of physics: D: applied physics Abbreviated Journal  
  Volume 56 Issue 48 Pages 483001-483024  
  Keywords (up) A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract Hydrogen production through photocatalytic water splitting is being developed swiftly to address the ongoing energy crisis. Over the past decade, with the rise of graphene and other two-dimensional (2D) materials, an increasing number of computational and experimental studies have focused on relevant van der Waals (vdW) semiconductor heterostructures for photocatalytic water splitting. In this review, the fundamental mechanism and distinctive performance of type-II and Z-scheme vdW heterostructure photocatalysts are presented. Accordingly, we have conducted a systematic review of recent studies focusing on candidates for photocatalysts, specifically vdW heterostructures involving 2D transition metal disulfides (TMDs), 2D Janus TMDs, and phosphorenes. The photocatalytic performance of these heterostructures and their suitability in theoretical scenarios are discussed based on their electronic and optoelectronic properties, particularly in terms of band structures, photoexcited carrier dynamics, and light absorption. In addition, various approaches for tuning the performance of these potential photocatalysts are illustrated. This strategic framework for constructing and modulating 2D heterostructure photocatalysts is expected to provide inspiration for addressing possible challenges in future studies.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 001076327300001 Publication Date 2023-08-30  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0022-3727 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; 2023 IF: 2.588  
  Call Number UA @ admin @ c:irua:200353 Serial 9081  
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Author Santos-Castro, G.; Pandey, T.; Bruno, C.H.V.; Santos Caetano, E.W.; Milošević, M.V.; Chaves, A.; Freire, V.N. url  doi
openurl 
  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 (up) 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 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 Souza, J.C.B.; Vizarim, N.P.; Reichhardt, C.J.O.; Reichhardt, C.; Venegas, P.A. pdf  doi
openurl 
  Title Soliton motion induced along ferromagnetic skyrmion chains in chiral thin nanotracks Type A1 Journal article
  Year 2023 Publication Journal of magnetism and magnetic materials Abbreviated Journal  
  Volume 587 Issue Pages 171280-171289  
  Keywords (up) A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract Using atomistic magnetic simulations we investigate the soliton motion along a pinned skyrmion chain containing an interstitial skyrmion. We find that the soliton can exhibit stable motion along the chain without a skyrmion Hall effect for an extended range of drives. Under a constant drive the solitons have a constant velocity. We also measure the skyrmion velocity-current curves and identify the signatures of different phases including a pinned phase, stable soliton motion, and quasi-free motion at higher drives where all of the skyrmions depin from the pinning centers and move along the rigid wall. In the quasi-free motion regime, the velocity is oscillatory due to the motion of the skyrmions over the pinning sites. For increasing pinning strength, the onset of soliton motion shifts to higher values of current density. We also find that for stronger pinning, the characteristic velocity-current shape is affected by the annihilation of single or multiple skyrmions in the drive interval over which the soliton motion occurs. Our results indicate that stable skyrmion soliton motion is possible and that the solitons could be used as information carriers instead of the skyrmions themselves for technological applications.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 001086712600001 Publication Date 2023-09-21  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0304-8853 ISBN Additional Links UA library record; WoS full record  
  Impact Factor 2.7 Times cited Open Access  
  Notes Approved Most recent IF: 2.7; 2023 IF: 2.63  
  Call Number UA @ admin @ c:irua:201139 Serial 9095  
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Author Zamani, M.; Yapicioglu, H.; Kara, A.; Sevik, C. pdf  doi
openurl 
  Title Statistical analysis of porcelain tiles' technical properties : full factorial design investigation on oxide ratios and temperature Type A1 Journal article
  Year 2023 Publication Physica scripta Abbreviated Journal  
  Volume 98 Issue 12 Pages 125953-18  
  Keywords (up) A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract This study focuses on optimizing the composition and firing temperature of porcelain tiles using statistical analysis techniques. A full factorial design, including model adequacy checking, analysis of variance, Pareto charts, interaction plots, regression model, and response optimizer is employed. The key factors were the Seger ratios of SiO2/Al2O3, Na2O/K2O, MgO/CaO, and firing temperature. The response variables investigated were bulk density, water absorption, linear shrinkage, coefficient of thermal expansion (at 500 degrees C), and strength. The statistical analysis revealed highly significant results, which were further validated, confirming their reliability for practical use in the production of porcelain tiles. The study demonstrated the effectiveness of utilizing Seger formulas and properties of typical raw materials to accurately predict the final properties of ceramic tiles. By employing SiO2/Al2O3 = 5.2, Na2O/K2O = 1.50, MgO/CaO = 3.0, and firing temperature of 1180 degrees C, optimized properties, such as maximum strength, maximum bulk density, and minimum water absorption, was achieved with a composite desirability of 0.9821.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 001105879800001 Publication Date 2023-11-08  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0031-8949; 1402-4896 ISBN Additional Links UA library record; WoS full record  
  Impact Factor 2.9 Times cited Open Access  
  Notes Approved Most recent IF: 2.9; 2023 IF: 1.28  
  Call Number UA @ admin @ c:irua:202033 Serial 9097  
Permanent link to this record
 

 
Author Lauwens, J.; Kerkhofs, L.; Sala, A.; Sorée, B. pdf  doi
openurl 
  Title Superconductor-semiconductor hybrid capacitance with a nonlinear charge-voltage profile Type A1 Journal article
  Year 2024 Publication Journal of physics: D: applied physics Abbreviated Journal  
  Volume 57 Issue 2 Pages 025301-25309  
  Keywords (up) A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract Electronic devices that work in the quantum regime often employ hybrid nanostructures to bring about a nonlinear behaviour. The nonlinearity that these can provide has proven to be useful, in particular, for applications in quantum computation. Here we present a hybrid device that acts as a capacitor with a nonlinear charge-voltage relation. The device consists of a nanowire placed between the plates of a coplanar capacitor, with a co-parallel alignment. At low temperatures, due to the finite density of states on the nanowire, the charge distribution in the capacitor is uneven and energy-dependent, resulting in a charge-dependent effective capacitance. We study this system analytically and numerically, and show that the nonlinearity of the capacitance is significant enough to be utilized in circuit quantum electrodynamics. The resulting nonlinearity can be switched on, modulated, and switched off by an external potential, thus making this capacitive device highly versatile for uses in quantum computation.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 001082883200001 Publication Date 2023-09-29  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0022-3727 ISBN Additional Links UA library record; WoS full record  
  Impact Factor 3.4 Times cited Open Access Not_Open_Access  
  Notes Approved Most recent IF: 3.4; 2024 IF: 2.588  
  Call Number UA @ admin @ c:irua:200300 Serial 9099  
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. pdf  url
doi  openurl
  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 (up) 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 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  
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Author Sargin, G.O.; Sarikurt, S.; Sevincli, H.; Sevik, C. pdf  url
doi  openurl
  Title The peculiar potential of transition metal dichalcogenides for thermoelectric applications : a perspective on future computational research Type A1 Journal article
  Year 2023 Publication Journal of applied physics Abbreviated Journal  
  Volume 133 Issue 15 Pages 150902-150937  
  Keywords (up) A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract The peculiar potential transition metal dichalcogenides in regard to sensor and device applications have been exhibited by both experimental and theoretical studies. The use of these materials, thermodynamically stable even at elevated temperatures, particularly in nano- and optoelectronic technology, is about to come true. On the other hand, the distinct electronic and thermal transport properties possessing unique coherency, which may result in higher thermoelectric efficiency, have also been reported. However, exploiting this potential in terms of power generation and cooling applications requires a deeper understanding of these materials in this regard. This perspective study, concentrated with this intention, summarizes thermoelectric research based on transition metal dichalcogenides from a broad perspective and also provides a general evaluation of future theoretical investigations inevitable to shed more light on the physics of electronic and thermal transport in these materials and to lead future experimental research.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 001079329000001 Publication Date 2023-04-27  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0021-8979; 1089-7550 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.2 Times cited Open Access  
  Notes Approved Most recent IF: 3.2; 2023 IF: 2.068  
  Call Number UA @ admin @ c:irua:200351 Serial 9105  
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Author Lima, I.L.C.; Milošević, M.V.; Peeters, F.M.; Chaves, A. doi  openurl
  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 (up) 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 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. url  doi
openurl 
  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 (up) 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 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 Blagojević, J.; Mijin, S.D.; Bekaert, J.; Opačić, M.; Liu, Y.; Milošević, M.V.; Petrović, C.; Popović, Z.V.; Lazarević, N. url  doi
openurl 
  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 (up) 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 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  
Permanent link to this record
 

 
Author Ozdemir, I.; Arkin, H.; Milošević, M.V.; V. Barth, J.; Aktuerk, E. pdf  doi
openurl 
  Title Exploring the adsorption mechanisms of neurotransmitter and amino acid on Ti3C2-MXene monolayer : insights from DFT calculations Type A1 Journal article
  Year 2024 Publication Surfaces and interfaces Abbreviated Journal  
  Volume 46 Issue Pages 104169-9  
  Keywords (up) A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract In this study, we conducted a systematic density functional theory (DFT) investigation of the interaction between Ti3C2-MXene monolayer and biological molecules dopamine (DA) and serine (Ser) as neurotransmitter and amino acid, respectively. Our calculations show good agreement with previous literature findings for the optimized Ti3C2 monolayer. We found that DA and Ser molecules bind to the Ti3C2 surface with adsorption energies of -2.244 eV and -3.960 eV, respectively. The adsorption of Ser resulted in the dissociation of one H atom. Electronic density of states analyses revealed little changes in the electronic properties of the Ti3C2-MXene monolayer upon adsorption of the biomolecules. We further investigated the interaction of DA and Ser with Ti3C2 monolayers featuring surface -termination with OH functional group, and Ti -vacancy. Our calculations indicate that the adsorption energies significantly decrease in the presence of surface termination, with adsorption energies of -0.097 eV and -0.330 eV for DA and Ser, respectively. Adsorption energies on the Ti -vacancy surface, on the other hand, are calculated to be -3.584 eV and -3.856 eV for DA and Ser, respectively. Our results provide insights into the adsorption behavior of biological molecules on Ti3C2-MXene, demonstrating the potential of this material for biosensing and other biomedical applications. These findings highlight the importance of surface modifications in the development of functional materials and devices based on Ti3C2-MXene, and pave the way for future investigations into the use of 2D materials for biomedical applications.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 001206950300001 Publication Date 2024-03-08  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2468-0230 ISBN Additional Links UA library record; WoS full record  
  Impact Factor Times cited Open Access  
  Notes Approved no  
  Call Number UA @ admin @ c:irua:205977 Serial 9150  
Permanent link to this record
 

 
Author Shafiei, M.; Fazileh, F.; Peeters, F.M.; Milošević, M.V. url  doi
openurl 
  Title Floquet engineering of axion and high-Chern number phases in a topological insulator under illumination Type A1 Journal article
  Year 2024 Publication SciPost Physics Core Abbreviated Journal  
  Volume 7 Issue 7 Pages 024-16  
  Keywords (up) A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract Quantum anomalous Hall, high-Chern number, and axion phases in topological insulators are characterized by its Chern invariant C (respectively, C = 1, integer C > 1, and C = 0 with half-quantized Hall conductance of opposite signs on top and bottom surfaces). They are of recent interest because of novel fundamental physics and prospective applications, but identifying and controlling these phases has been challenging in practice. Here we show that these states can be created and switched between in thin films of Bi2Se3 by Floquet engineering, using irradiation by circularly polarized light. We present the calculated phase diagrams of encountered topological phases in Bi2Se3, as a function of wavelength and amplitude of light, as well as sample thickness, after properly taking into account the penetration depth of light and the variation of the gap in the surface states. These findings open pathways towards energy-efficient optoelectronics, advanced sensing, quantum information processing and metrology.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 001217885300001 Publication Date 2024-05-01  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN ISBN Additional Links UA library record; WoS full record  
  Impact Factor Times cited Open Access  
  Notes Approved no  
  Call Number UA @ admin @ c:irua:205972 Serial 9151  
Permanent link to this record
 

 
Author Yorulmaz, U.; Šabani, D.; Sevik, C.; Milošević, M.V. pdf  doi
openurl 
  Title Goodenough-Kanamori-Anderson high-temperature ferromagnetism in tetragonal transition-metal xenes Type A1 Journal article
  Year 2024 Publication 2D materials Abbreviated Journal  
  Volume 11 Issue 3 Pages 035013-10  
  Keywords (up) A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract Seminal Goodenough-Kanamori-Anderson (GKA) rules provide an inceptive understanding of the superexchange interaction of two magnetic metal ions bridged with an anion, and suggest fostered ferromagnetic interaction for orthogonal bridging bonds. However, there are no examples of two-dimensional (2D) materials with structure that optimizes the GKA arguments towards enhanced ferromagnetism and its critical temperature. Here we reveal that an ideally planar GKA ferromagnetism is indeed stable in selected tetragonal transition-metal xenes (tTMXs), with Curie temperature above 300 K found in CrC and MnC. We provide the general orbitally-resolved analysis of magnetic interactions that supports the claims and sheds light at the mechanisms dominating the magnetic exchange process in these structures. Furthermore, we propose the set of three GKA-like rules that will guarantee room temperature ferromagetnism. With recent advent of epitaxially-grown tetragonal 2D materials, our findings earmark tTMXs for facilitated spintronic and magnonic applications, or as a desirable magnetic constituent of functional 2D heterostructures.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 001208053200001 Publication Date 2024-04-12  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2053-1583 ISBN Additional Links UA library record; WoS full record  
  Impact Factor Times cited Open Access  
  Notes Approved no  
  Call Number UA @ admin @ c:irua:205464 Serial 9153  
Permanent link to this record
 

 
Author Vermeulen, B.B.; Monteiro, M.G.; Giuliano, D.; Sorée, B.; Couet, S.; Temst, K.; Nguyen, V.D. doi  openurl
  Title Magnetization-switching dynamics driven by chiral coupling Type A1 Journal article
  Year 2024 Publication Physical review applied Abbreviated Journal  
  Volume 21 Issue 2 Pages 024050-11  
  Keywords (up) A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract The Dzyaloshinskii-Moriya interaction (DMI) is known to play a central role in stabilizing chiral spin textures such as skyrmions and domain walls (DWs). Electrical manipulation of DW and skyrmion motion offers possibilities for next-generation, scalable and energy-efficient spintronic devices. However, achieving the full potential of these nanoscale devices requires overcoming several challenges, including reliable electrical write and read techniques for these magnetic objects, and addressing pinning and Joule-heating concerns. Here, through micromagnetic simulations and analytical modeling, we show that DMI can directly induce magnetization switching of a nanomagnet with perpendicular magnetic anisotropy (PMA). We find that the switching is driven by the interplay between the DMI-induced magnetic frustration and the PMA. By introducing magnetic tunnel junctions to electrically access and control the magnetization direction of the PMA nanomagnet, we first show the potential of this concept to enable high-density fieldfree spin-orbit torque magnetic random-access memory. Ultimately, we demonstrate that it offers a way of transferring and processing spin information for logic operation without relying on current-driven DW or skyrmion motion.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 001187487900001 Publication Date 2024-02-26  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2331-7019 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor Times cited Open Access  
  Notes Approved no  
  Call Number UA @ admin @ c:irua:205518 Serial 9157  
Permanent link to this record
 

 
Author Moura, V.N.; Chaves, A.; Peeters, F.M.; Milošević, M.V. url  doi
openurl 
  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 (up) 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 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 Zhou, S.; Zhang, C.; Xu, W.; Zhang, J.; Xiao, Y.; Ding, L.; Wen, H.; Cheng, X.; Hu, C.; Li, H.; Li, X.; Peeters, F.M. pdf  doi
openurl 
  Title Observation of temperature induced phase transitions in TiO superconducting thin film via infrared measurement Type A1 Journal article
  Year 2024 Publication Infrared physics and technology Abbreviated Journal  
  Volume 137 Issue Pages 105160-105169  
  Keywords (up) A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract In contrast to conventional polycrystalline titanium oxide (TiO), it was found recently that the superconducting transition temperature Tc can be significantly enhanced from about 2 K to 7.4 K in cubic TiO thin films grown epitaxially on alpha-Al2O3 substrates. This kind of TiO film is also expected to have distinctive optoelectronic properties, which are still not very clear up to now. Herein, by using infrared (IR) reflection measurement we investigate the temperature-dependent optoelectronic response of a cubic TiO thin film, in which temperature induced phase transitions are observed. The semiconductor-, metallic- and semiconductor-like electronic phases of this superconducting film are found in the temperature regimes from 10 to 110 K, 110 to 220 K and above 220 K, respectively. The results obtained optically are consistent with those measured by transport experiment. Furthermore, based on an improved reflection model developed here, we extract the complex optical conductivity of the cubic TiO thin film. We are able to approximately determine the characteristic parameters (e.g., effective electron mass, carrier density, scattering time, etc.) for different electronic phases by fitting the optical conductivity with the modified Lorentz formula. These results not only deepen our understanding of the fundamental physics for cubic TiO thin films but also may find applications in optoelectronic devices based on superconductors.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 001170490200001 Publication Date 2024-01-21  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1350-4495 ISBN Additional Links UA library record; WoS full record  
  Impact Factor Times cited Open Access  
  Notes Approved no  
  Call Number UA @ admin @ c:irua:204853 Serial 9162  
Permanent link to this record
 

 
Author Shafiei, M.; Fazileh, F.; Peeters, F.M.; Milošević, M.V. url  doi
openurl 
  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 (up) 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 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 Xiao, H.; Wen, H.; Xu, W.; Cheng, Y.; Zhang, J.; Cheng, X.; Xiao, Y.; Ding, L.; Li, H.; He, B.; Peeters, F.M. pdf  doi
openurl 
  Title Terahertz magneto-optical properties of Nitrogen-doped diamond Type A1 Journal article
  Year 2024 Publication Infrared physics and technology Abbreviated Journal  
  Volume 138 Issue Pages 105237-105239  
  Keywords (up) A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract Nitrogen-doped diamond (N-D) is one of the most important carbon-based electronic and optical materials. Here we study the terahertz (THz) magneto-optical (MO) properties of N-D grown by microwave plasma-enhanced chemical vapor deposition. The optical microscope, SEM, XRD, Raman spectrum, FTIR spectroscopy and XPS are used for the characterization of N-D samples. Applying THz time-domain spectroscopy (TDS), in combination with the polarization test and the presence of magnetic field in Faraday geometry, THz MO transmissions through N-D are measured from 0 to 8 T at 80 K. The complex right- and left-handed circular transmission coefficients and MO conductivities for N-D are obtained accordingly. Through fitting the experimental results with theoretical formulas of the dielectric constant and MO conductivities for an electron gas, we are able to determine magneto-optically the key electronic parameters of N-D, such as the static dielectric constant epsilon b, the electron density ne, the electronic relaxation time tau, the electronic localization factor alpha and, particularly, the effective electron mass m* obtained under non-resonant condition. The dependence of these parameters upon magnetic field is examined and analyzed. We find that the MO conductivities of N-D can be described rightly by the MO Drude-Smith formulas developed by us previously. It is shown that N-doping and the presence of the magnetic field can lead towards the larger epsilon b and heavier m* in diamond, while ne/tau/alpha in N-D decreases/increases/decreases with increasing magnetic field. The results obtained from this work are benefit to us in gaining an in-depth understanding of the electronic and optoelectronic properties of N-D.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 001200173100001 Publication Date 2024-02-15  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1350-4495 ISBN Additional Links UA library record; WoS full record  
  Impact Factor Times cited Open Access  
  Notes Approved no  
  Call Number UA @ admin @ c:irua:205523 Serial 9178  
Permanent link to this record
 

 
Author Hassani, N.; Movafegh-Ghadirli, A.; Mahdavifar, Z.; Peeters, F.M.; Neek-Amal, M. pdf  doi
openurl 
  Title Two new members of the covalent organic frameworks family : crystalline 2D-oxocarbon and 3D-borocarbon structures Type A1 Journal article
  Year 2024 Publication Computational materials science Abbreviated Journal  
  Volume 241 Issue Pages 1-9  
  Keywords (up) A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract Oxocarbons, known for over two centuries, have recently revealed a long-awaited facet: two-dimensional crystalline structures. Employing an intelligent global optimization algorithm (IGOA) alongside densityfunctional calculations, we unearthed a quasi -flat oxocarbon (C 6 0 6 ), featuring an oxygen -decorated hole, and a novel 3D-borocarbon. Comparative analyses with recently synthesized isostructures, such as 2D -porous carbon nitride (C 6 N 6 ) and 2D -porous boroxine (B 6 0 6 ), highlight the unique attributes of these compounds. All structures share a common stoichiometry of X 6 Y 6 (which we call COF-66), where X = B, C, and Y = B, N, O (with X not equal Y), exhibiting a 2D -crystalline structure, except for borocarbon C 6 B 6 , which forms a 3D crystal. In our comprehensive study, we conducted a detailed exploration of the electronic structure of X 6 Y 6 compounds, scrutinizing their thermodynamic properties and systematically evaluating phonon stability criteria. With expansive surface areas, diverse pore sizes, biocompatibility, pi-conjugation, and distinctive photoelectric properties, these structures, belonging to the covalent organic framework (COF) family, present enticing prospects for fundamental research and hold potential for biosensing applications.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 001215960700001 Publication Date 2024-04-23  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0927-0256 ISBN Additional Links UA library record; WoS full record  
  Impact Factor Times cited Open Access  
  Notes Approved no  
  Call Number UA @ admin @ c:irua:206005 Serial 9179  
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. pdf  url
doi  openurl
  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 (up) 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 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  
Permanent link to this record
 

 
Author Claes, J.; Partoens, B.; Lamoen, D. pdf  url
doi  openurl
  Title Decoupled DFT-1/2 method for defect excitation energies Type A1 Journal Article
  Year 2023 Publication Physical Review B Abbreviated Journal Phys. Rev. B  
  Volume 108 Issue 12 Pages 125306  
  Keywords (up) A1 Journal Article; Condensed Matter Theory (CMT) ;  
  Abstract The DFT-1/2 method is a band-gap correction with GW precision at a density functional theory (DFT) computational cost. The method was also extended to correct the gap between defect levels, allowing for the calculation of optical transitions. However, this method fails when the atomic character of the occupied and unoccupied defect levels is similar as we illustrate by two examples, the tetrahedral hydrogen interstitial and the negatively charged vacancy in diamond. We solve this problem by decoupling the effect of the occupied and unoccupied defect levels and call this the decoupled DFT-1/2 method for defects.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 001089302800003 Publication Date 2023-09-25  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2469-9950 ISBN Additional Links UA library record; WoS full record  
  Impact Factor 3.7 Times cited Open Access Not_Open_Access  
  Notes This work was supported by the FWO (Research Foundation-Flanders), Project No. G0D1721N. This work was performed in part using HPC resources from the VSC (Flemish Supercomputer Center) and the HPC infrastructure of the University of Antwerp (CalcUA), both funded by the FWO-Vlaanderen and the Flemish Government department EWI (Economie, Wetenschap & Innovatie). Approved Most recent IF: 3.7; 2023 IF: 3.836  
  Call Number CMT @ cmt @c:irua:201287 Serial 8976  
Permanent link to this record
 

 
Author de Backer, J.W.; Vos, W.G.; Devolder, A.; Verhulst, S.L.; Germonpré, P.; Wuyts, F.L.; Parizel, P.M.; de Backer, W. doi  openurl
  Title Computational fluid dynamics can detect changes in airway resistance in asthmatics after acute bronchodilation Type A1 Journal article
  Year 2008 Publication Journal of biomechanics Abbreviated Journal J Biomech  
  Volume 41 Issue 1 Pages 106-113  
  Keywords (up) A1 Journal article; Condensed Matter Theory (CMT); Antwerp Surgical Training, Anatomy and Research Centre (ASTARC); Laboratory Experimental Medicine and Pediatrics (LEMP)  
  Abstract  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication New York, N.Y. Editor  
  Language Wos 000253062100014 Publication Date 2007-08-15  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0021-9290; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 2.664 Times cited 53 Open Access  
  Notes Approved Most recent IF: 2.664; 2008 IF: 2.784  
  Call Number UA @ lucian @ c:irua:64859 Serial 456  
Permanent link to this record
 

 
Author de Backer, J.W.; Vos, W.G.; Gorlé, C.D.; Germonpré, P.; Partoens, B.; Wuyts, F.L.; Parizel, P.M.; de Backer, W. doi  openurl
  Title Flow analyses in the lower airways: patient-specific model and boundary conditions Type A1 Journal article
  Year 2008 Publication Medical engineering and physics Abbreviated Journal Med Eng Phys  
  Volume 30 Issue 7 Pages 872-879  
  Keywords (up) A1 Journal article; Condensed Matter Theory (CMT); Antwerp Surgical Training, Anatomy and Research Centre (ASTARC); Laboratory Experimental Medicine and Pediatrics (LEMP)  
  Abstract Computational fluid dynamics (CFD) is increasingly applied in the respiratory domain. The ability to simulate the flow through a bifurcating tubular system has increased the insight into the internal flow dynamics and the particular characteristics of respiratory flows such as secondary motions and inertial effects. The next step in the evolution is to apply the technique to patient-specific cases, in order to provide more information about pathological airways. This study presents a patient-specific approach where both the geometry and the boundary conditions (BC) are based on individual imaging methods using computed tomography (CT). The internal flow distribution of a 73-year-old female suffering from chronic obstructive pulmonary disease (COPD) is assessed. The validation is performed through the comparison of lung ventilation with gamma scintigraphy. The results show that in order to obtain agreement within the accuracy limits of the gamma scintigraphy scan, both the patient-specific geometry and the BC (driving pressure) play a crucial role. A minimal invasive test (CT scan) supplied enough information to perform an accurate CFD analysis. In the end it was possible to capture the pathological features of the respiratory system using the imaging and computational fluid dynamics techniques. This brings the introduction of this new technique in the clinical practice one step closer.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication London Editor  
  Language Wos 000259768300009 Publication Date 2007-12-26  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1350-4533; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 1.819 Times cited 82 Open Access  
  Notes Approved Most recent IF: 1.819; 2008 IF: 2.216  
  Call Number UA @ lucian @ c:irua:71693 Serial 1224  
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