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Author Tran, T.T.; Lee, Y.; Roy, S.; Tran, T.U.; Kim, Y.; Taniguchi, T.; Watanabe, K.; Milošević, M.V.; Lim, S.C.; Chaves, A.; Jang, J.I.; Kim, J. pdf  doi
openurl 
  Title Synergetic enhancement of quantum yield and exciton lifetime of monolayer WS₂ by proximal metal plate and negative electric bias Type A1 Journal article
  Year 2023 Publication ACS nano Abbreviated Journal  
  Volume 18 Issue 1 Pages 220-228  
  Keywords A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)  
  Abstract The efficiency of light emission is a critical performance factor for monolayer transition metal dichalcogenides (1L-TMDs) for photonic applications. While various methods have been studied to compensate for lattice defects to improve the quantum yield (QY) of 1L-TMDs, exciton-exciton annihilation (EEA) is still a major nonradiative decay channel for excitons at high exciton densities. Here, we demonstrate that the combined use of a proximal Au plate and a negative electric gate bias (NEGB) for 1L-WS2 provides a dramatic enhancement of the exciton lifetime at high exciton densities with the corresponding QY enhanced by 30 times and the EEA rate constant decreased by 80 times. The suppression of EEA by NEGB is attributed to the reduction of the defect-assisted EEA process, which we also explain with our theoretical model. Our results provide a synergetic solution to cope with EEA to realize high-intensity 2D light emitters using TMDs.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 001139516800001 Publication Date 2023-12-21  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1936-0851 ISBN Additional Links UA library record; WoS full record  
  Impact Factor 17.1 Times cited (up) Open Access  
  Notes Approved Most recent IF: 17.1; 2023 IF: 13.942  
  Call Number UA @ admin @ c:irua:202811 Serial 9101  
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 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 (up) 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 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 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 (up) Open Access  
  Notes Approved Most recent IF: 3.2; 2023 IF: 2.068  
  Call Number UA @ admin @ c:irua:200351 Serial 9105  
Permanent link to this record
 

 
Author Vermeulen, B.B.; Raymenants, E.; Pham, V.T.; Pizzini, S.; Sorée, B.; Wostyn, K.; Couet, S.; Nguyen, V.D.; Temst, K. url  doi
openurl 
  Title Towards fully electrically controlled domain-wall logic Type A1 Journal article
  Year 2024 Publication AIP advances Abbreviated Journal  
  Volume 14 Issue 2 Pages 025030-25035  
  Keywords A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)  
  Abstract Utilizing magnetic tunnel junctions (MTJs) for write/read and fast spin-orbit-torque (SOT)-driven domain-wall (DW) motion for propagation, enables non-volatile logic and majority operations, representing a breakthrough in the implementation of nanoscale DW logic devices. Recently, current-driven DW logic gates have been demonstrated via magnetic imaging, where the Dzyaloshinskii-Moriya interaction (DMI) induces chiral coupling between perpendicular magnetic anisotropy (PMA) regions via an in-plane (IP) oriented region. However, full electrical operation of nanoscale DW logic requires electrical write/read operations and a method to pattern PMA and IP regions compatible with the fabrication of PMA MTJs. Here, we study the use of a Hybrid Free Layer (HFL) concept to combine an MTJ stack with DW motion materials, and He+ ion irradiation to convert the stack from PMA to IP. First, we investigate the free layer thickness dependence of 100-nm diameter HFL-MTJ devices and find an optimal CoFeB thickness, from 7 to 10 angstrom, providing high tunneling magnetoresistance (TMR) readout and efficient spin-transfer torque (STT) writing. We then show that high DMI materials, like Pt/Co, can be integrated into an MTJ stack via interlayer exchange coupling with the CoFeB free layer. In this design, DMI values suitable for SOT-driven DW motion are measured by asymmetric bubble expansion. Finally, we demonstrate that He+ irradiation reliably converts the coupled free layers from PMA to IP. These findings offer a path toward the integration of fully electrically controlled DW logic circuits.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 001163573400005 Publication Date 2024-02-16  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2158-3226 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor Times cited (up) Open Access Not_Open_Access  
  Notes Approved Most recent IF: NA  
  Call Number UA @ admin @ c:irua:203823 Serial 9109  
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 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 3.4 Times cited (up) Open Access  
  Notes Approved Most recent IF: 3.4; 2024 IF: NA  
  Call Number UA @ admin @ c:irua:204404 Serial 9141  
Permanent link to this record
 

 
Author Pascucci, F.; Conti, S.; Perali, A.; Tempère, J.; Neilson, D. url  doi
openurl 
  Title Effects of intralayer correlations on electron-hole double-layer superfluidity Type A1 Journal article
  Year 2024 Publication Physical review B Abbreviated Journal  
  Volume 109 Issue 9 Pages 094512-94515  
  Keywords A1 Journal article; Theory of quantum systems and complex systems; Condensed Matter Theory (CMT)  
  Abstract We investigate the intralayer correlations acting within the layers in a superfluid system of electron -hole spatially separated layers. In this system, superfluidity is predicted to be almost exclusively confined to the Bose-Einstein condensate (BEC) and crossover regimes where the electron -hole pairs are well localized. In this case, Hartree-Fock is an excellent approximation for the intralayer correlations. We find in the BEC regime that the effect of the intralayer correlations on superfluid properties is negligible but in the BCS-BEC crossover regime the superfluid gap is significantly weakened by the intralayer correlations. This is caused by the intralayer correlations boosting the number of low -energy particle -hole excitations that drive the screening. We further find that the intralayer correlations suppress the predicted phenomenon in which the average pair size passes through a minimum as the crossover regime is traversed.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 001199662600001 Publication Date 2024-03-18  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2469-9969; 2469-9950 ISBN Additional Links UA library record; WoS full record  
  Impact Factor 3.7 Times cited (up) Open Access  
  Notes Approved Most recent IF: 3.7; 2024 IF: 3.836  
  Call Number UA @ admin @ c:irua:205476 Serial 9145  
Permanent link to this record
 

 
Author Ozdemir, I.; Arkin, H.; Milošević, M.V.; V. Barth, J.; Aktuerk, E. pdf  url
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 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; WoS citing articles  
  Impact Factor 6.2 Times cited (up) Open Access  
  Notes Approved Most recent IF: 6.2; 2024 IF: NA  
  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 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 (up) Open Access  
  Notes Approved Most recent IF: NA  
  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 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 5.5 Times cited (up) Open Access  
  Notes Approved Most recent IF: 5.5; 2024 IF: 6.937  
  Call Number UA @ admin @ c:irua:205464 Serial 9153  
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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 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 https://www.webofscience.com/api/gateway?GWVersion=2&SrcApp=brocade2&SrcAuth=WosAPI&KeyUT=WOS:001187 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; WoS full record; WoS citing articles  
  Impact Factor 4.6 Times cited (up) Open Access  
  Notes Approved Most recent IF: 4.6; 2024 IF: 4.808  
  Call Number UA @ admin @ c:irua:205518 Serial 9157  
Permanent link to this record
 

 
Author Tiwari, S.; Van de Put, M.; Sorée, B.; Hinkle, C.; Vandenberghe, W.G. pdf  doi
openurl 
  Title Reduction of magnetic interaction due to clustering in doped transition-metal dichalcogenides : a case study of Mn-, V-, and Fe-doped WSe₂ Type A1 Journal article
  Year 2024 Publication ACS applied materials and interfaces Abbreviated Journal  
  Volume 16 Issue 4 Pages 4991-4998  
  Keywords A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)  
  Abstract Using Hubbard-U-corrected density functional theory calculations, lattice Monte Carlo simulations, and spin Monte Carlo simulations, we investigate the impact of dopant clustering on the magnetic properties of WSe2 doped with period four transition metals. We use manganese (Mn) and iron (Fe) as candidate n-type dopants and vanadium (V) as the candidate p-type dopant, substituting the tungsten (W) atom in WSe2. Specifically, we determine the strength of the exchange interaction in Fe-, Mn-, and V-doped WSe2 in the presence of clustering. We show that the clusters of dopants are energetically more stable than discretely doped systems. Further, we show that in the presence of dopant clustering, the magnetic exchange interaction significantly reduces because the magnetic order in clustered WSe2 becomes more itinerant. Finally, we show that the clustering of the dopant atoms has a detrimental effect on the magnetic interaction, and to obtain an optimal Curie temperature, it is important to control the distribution of the dopant atoms.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 001155511900001 Publication Date 2024-01-18  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1944-8244 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 9.5 Times cited (up) Open Access  
  Notes Approved Most recent IF: 9.5; 2024 IF: 7.504  
  Call Number UA @ admin @ c:irua:203830 Serial 9169  
Permanent link to this record
 

 
Author Sethu, K.K.V.; Yasin, F.; Swerts, J.; Sorée, B.; De Boeck, J.; Kar, G.S.; Garello, K.; Couet, S. pdf  doi
openurl 
  Title Spin-orbit torque vector quantification in nanoscale magnetic tunnel junctions Type A1 Journal article
  Year 2024 Publication ACS nano Abbreviated Journal  
  Volume 18 Issue 21 Pages 13506-13516  
  Keywords A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)  
  Abstract Spin-orbit torques (SOT) allow ultrafast, energy-efficient toggling of magnetization state by an in-plane charge current for applications such as magnetic random-access memory (SOT-MRAM). Tailoring the SOT vector comprising of antidamping (T-AD) and fieldlike (T-FL) torques could lead to faster, more reliable, and low-power SOT-MRAM. Here, we establish a method to quantify the longitudinal (T-AD) and transverse (T-FL) components of the SOT vector and its efficiency chi(AD) and chi(FL), respectively, in nanoscale three-terminal SOT magnetic tunnel junctions (SOT-MTJ). Modulation of nucleation or switching field (B-SF) for magnetization reversal by SOT effective fields (B-SOT) leads to the modification of SOT-MTJ hysteresis loop behavior from which chi(AD) and chi(FL) are quantified. Surprisingly, in nanoscale W/CoFeB SOT-MTJ, we find chi(FL) to be (i) twice as large as chi(AD) and (ii) 6 times as large as chi(FL) in micrometer-sized W/CoFeB Hall-bar devices. Our quantification is supported by micromagnetic and macrospin simulations which reproduce experimental SOT-MTJ Stoner-Wohlfarth astroid behavior only for chi(FL) > chi(AD). Additionally, from the threshold current for current-induced magnetization switching with a transverse magnetic field, we show that in SOT-MTJ, T-FL plays a more prominent role in magnetization dynamics than T-AD. Due to SOT-MRAM geometry and nanodimensionality, the potential role of nonlocal spin Hall spin current accumulated adjacent to the SOT-MTJ in the mediation of T-FL and chi(FL) amplification merits to be explored.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 001226121700001 Publication Date 2024-05-15  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1936-0851 ISBN Additional Links UA library record; WoS full record  
  Impact Factor 17.1 Times cited (up) Open Access  
  Notes Approved Most recent IF: 17.1; 2024 IF: 13.942  
  Call Number UA @ admin @ c:irua:205980 Serial 9173  
Permanent link to this record
 

 
Author Nazar, N.D.; Peeters, F.M.; Costa Filho, R.N.; Vazifehshenas, T. doi  openurl
  Title 8-pmmn borophene : edge states in competition with Landau levels and local vacancy states Type A1 Journal article
  Year 2024 Publication Physical chemistry, chemical physics Abbreviated Journal  
  Volume 26 Issue 22 Pages 16153-16159  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract The tight-binding method is used to investigate the electronic and magnetic properties of borophene nano-ribbons (BNRs) in the presence of a perpendicular magnetic field. Most BNRs exhibit metallic characteristics due to edge bands. Additionally, the appearance of Landau levels (LLs) is strongly influenced by the edge states, contrasting with the sheet platform which produces distinct LLs. We also investigated single atomic vacancy disorders in BNRs and observed localized vacancy states (LVSs) resulting from atomic disorder. Both LVSs and LLs are influenced by the edge states, underscoring that the electronic and magnetic properties of BNRs are strongly edge-dependent. This aspect is crucial for consideration in experimental, theoretical, and computational studies.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 001230536600001 Publication Date 2024-05-24  
  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 (up) Open Access  
  Notes Approved Most recent IF: 3.3; 2024 IF: 4.123  
  Call Number UA @ admin @ c:irua:206599 Serial 9274  
Permanent link to this record
 

 
Author Li, Q.N.; Vasilopoulos, P.; Peeters, F.M.; Xu, W.; Xiao, Y.M.; Milošević, M.V. url  doi
openurl 
  Title Collective excitations in three-dimensional Dirac systems Type A1 Journal article
  Year 2024 Publication Physical review B Abbreviated Journal  
  Volume 109 Issue 11 Pages 115123-115129  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract We provide the plasmon spectrum and related properties of the three-dimensional (3D) Dirac semimetals Na 3 Bi and Cd 3 As 2 based on the random -phase approximation. The necessary one -electron eigenvalues and eigenfunctions are obtained from an effective k <middle dot> p Hamiltonian. Below the energy at which the velocity v z along the k z axis vanishes, the density of states differs drastically from that of a 3D electron gas (3DEG) or graphene. The dispersion relation is anisotropic for wave vectors parallel ( q ) and perpendicular ( q z ) to the ( x , y ) plane and is markedly different than that of graphene or a 3DEG. The same holds for the energy -loss function. Both depend sensitively on the position of the Fermi energy E F relative to the region of the Berry curvature of the bands. For E F below the energy at which v z vanishes, the range of the relevant wave vectors q and q z shrinks, for q z by about one order of magnitude.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 001235353700005 Publication Date 2024-03-13  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2469-9969; 2469-9950 ISBN Additional Links UA library record; WoS full record  
  Impact Factor 3.7 Times cited (up) Open Access  
  Notes Approved Most recent IF: 3.7; 2024 IF: 3.836  
  Call Number UA @ admin @ c:irua:206669 Serial 9278  
Permanent link to this record
 

 
Author Kocabas, T.; Samanta, B.; Barboza, E. da S.; Sevik, C.; Milošević, M.V.; Çakir, D. doi  openurl
  Title Electron-phonon coupling and thermal conductivity of MAB compounds Type A1 Journal article
  Year 2024 Publication Physical review materials Abbreviated Journal  
  Volume 8 Issue 5 Pages 055002-55011  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract We investigated the electron-phonon ( e -ph ) coupling and vibrational thermal conductivity in the representative MAB compounds, namely MoAlB, WAlB, Tc 2 AlB 2 , and Cr 2 AlB 2 . The spectral distribution functions of e -ph interaction, obtained through ab initio linear-response calculations, reveal that the electron-phonon coupling values range from low (0.15) to moderate (0.58). With such e -ph coupling, out of the considered compounds, only Tc 2 AlB 2 exhibits a superconducting transition, at 4 K. We further evaluated the thermal conductivity and associated properties like scattering rates, obtained using ab initio and other methodologies. The latter included the iterative solution of the Peierls-Boltzmann transport equation, using HIPHIVE package for advanced optimization and machine learning techniques, and employing maximum likelihood estimation to approximate scattering rates from a limited set of scattering processes. We found that these methods yield nearly identical predictions for thermal conductivity values, with a significant decrease in the computational cost compared to the first-principles methods. We examined interactions arising from both three-phonon (3 ph ) and four -phonon (4 ph ) scattering processes. The 4 ph interactions demonstrated a smaller yet significant impact on the overall vibrational thermal conductivity, most notably in Tc 2 AlB 2 . Our findings indicate that Cr 2 AlB 2 has the highest thermal conductivity across all considered crystal directions, with the thermal conductivity being spatially anisotropic, most pronouncedly in Tc 2 AlB 2 . Finally, we show that empirical expressions based on Slack models are well suited for screening the thermal conductivity properties of MAB phases, and can be employed to establish upper and lower limits of their thermal conductivity.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 001231927600005 Publication Date 2024-05-21  
  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 3.4 Times cited (up) Open Access  
  Notes Approved Most recent IF: 3.4; 2024 IF: NA  
  Call Number UA @ admin @ c:irua:206590 Serial 9286  
Permanent link to this record
 

 
Author Šoškić, B.N.; Bekaert, J.; Sevik, C.; Šljivančanin, Ž.; Milošević, M.V. pdf  doi
openurl 
  Title First-principles exploration of superconductivity in intercalated bilayer borophene phases Type A1 Journal article
  Year 2024 Publication Physical review materials Abbreviated Journal  
  Volume 8 Issue 6 Pages 064803-64811  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract We explore the emergence of phonon-mediated superconductivity in bilayer borophenes by controlled intercalation with elements from the groups of alkali, alkaline-earth, and transition metals, using systematic first-principles and Eliashberg calculations. We show that the superconducting properties are primarily governed by the interplay between the out-of-plane (????????) boron states and the partially occupied in-plane (????+????????,????) bonding states at the Fermi level. Our Eliashberg calculations indicate that intercalation with alkaline-earth-metal elements leads to the highest superconducting critical temperatures (????????). Specifically, Be in ????4, Mg in ????3, and Ca in the kagome bilayer borophene demonstrate superior performance with ???????? reaching up to 58 K. Our study therefore reveals that intercalated bilayer borophene phases are not only more resilient to chemical deterioration, but also harbor enhanced ???????? values compared to their monolayer counterparts, underscoring their substantial potential for the development of boron-based two-dimensional superconductors.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos https://www.webofscience.com/api/gateway?GWVersion=2&SrcApp=brocade2&SrcAuth=WosAPI&KeyUT=WOS:001254 Publication Date 2024-06-24  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2475-9953 ISBN Additional Links UA library record; WoS full record  
  Impact Factor 3.4 Times cited (up) Open Access  
  Notes Approved Most recent IF: 3.4; 2024 IF: NA  
  Call Number UA @ admin @ c:irua:206919 Serial 9290  
Permanent link to this record
 

 
Author Paramasivam, S.K.; Gangadharan, S.P.; Milošević, M.V.; Perali, A. url  doi
openurl 
  Title High-Tc Berezinskii-Kosterlitz-Thouless transition in two-dimensional superconducting systems with coupled deep and quasiflat electronic bands with Van Hove singularities Type A1 Journal article
  Year 2024 Publication Physical review B Abbreviated Journal  
  Volume 110 Issue 2 Pages 024507-24511  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract In the pursuit of higher critical temperature of superconductivity, quasiflat electronic bands and Van Hove singularities in two dimensions (2D) have emerged as a potential approach to enhance Cooper pairing on the basis of mean-field expectations. However, these special electronic features suppress the superfluid stiffness and, hence, the Berezinskii-Kosterlitz-Thouless (BKT) transition in 2D superconducting systems, leading to the emergence of a significant pseudogap regime due to superconducting fluctuations. In the strong-coupling regime, one finds that superfluid stiffness is inversely proportional to the superconducting gap, which is the predominant factor contributing to the strong suppression of superfluid stiffness. Here we reveal that the aforementioned limitation is avoided in a 2D superconducting electronic system with a quasiflat electronic band with a strong pairing strength coupled to a deep band with weak electronic pairing strength. Owing to the multiband effects, we demonstrate a screening-like mechanism that circumvents the suppression of the superfluid stiffness. We report the optimal conditions for achieving a large enhancement of the BKT transition temperature and a substantial shrinking of the pseudogap regime by tuning the intraband couplings and the pair-exchange coupling between the two band-condensates.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos https://www.webofscience.com/api/gateway?GWVersion=2&SrcApp=brocade2&SrcAuth=WosAPI&KeyUT=WOS:001267 Publication Date 2024-07-12  
  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 full record  
  Impact Factor 3.7 Times cited (up) Open Access  
  Notes Approved Most recent IF: 3.7; 2024 IF: 3.836  
  Call Number UA @ admin @ c:irua:207014 Serial 9295  
Permanent link to this record
 

 
Author Song, Y.; Chen, M.; Xie, X.; Liu, X.; Li, J.; Peeters, F.M.; Li, L. pdf  doi
openurl 
  Title Hydrogenation-controlled band engineering of dumbbell graphene Type A1 Journal article
  Year 2024 Publication Nano energy Abbreviated Journal  
  Volume 127 Issue Pages 109763-15  
  Keywords A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)  
  Abstract The stability of the dumbbell structure has been confirmed by previous theory and experiment. Based on firstprinciples calculations, we proposed hexagonal dumbbell graphene (HDB C10) and rectangular dumbbell graphene (RDB C10) monolayers containing periodically raised C (CR) atoms. They turn out to have high mobility semiconductor properties. By adsorbing H atoms on these CR atoms, their band structures can be widely tuned from semiconductor to semimetal. When considering adsorption of two/four H atoms on the unit cell of the dumbbell structure, the bandgap can be increased, and isolated flat band structures can be obtained by further adding or removing H atoms. Remarkably, two different Dirac band structures can be found in the HDB/RDB C10H2-I monolayers. The HDB C10H2-I shows a Dirac cone with isotropic Fermi velocities, while the RDB C10H2-I monolayer exhibits a quasi-one-dimensional Dirac nodal line with varying Fermi velocities along the XS path. Tight-binding (TB) models are constructed including nearest neighbor (NN) and next NN hopping in order to understand our DFT results. These TB models are related to the Su-Schrieffer-Heeger model, and are able to explain the tunable topological properties of the RDB C10H2-I monolayer. They not only are able to explain the different kinds of Fermi velocity, but also can predict the emergence of topological edge states, providing a good platform for research on Dirac fermions. The HDB/RDB C10 monolayer exhibits more freedom of tunable band structures and more stable hydrogen storage capacity, making it superior to graphene. Finally, possible experimental synthesis paths of these DB monolayers are provided.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 001244362400001 Publication Date 2024-05-17  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2211-2855 ISBN Additional Links UA library record; WoS full record  
  Impact Factor 17.6 Times cited (up) Open Access  
  Notes Approved Most recent IF: 17.6; 2024 IF: 12.343  
  Call Number UA @ admin @ c:irua:206621 Serial 9296  
Permanent link to this record
 

 
Author Cheng, X.; Xu, W.; Wen, H.; Zhang, J.; Zhang, H.; Li, H.; Peeters, F.M. pdf  doi
openurl 
  Title Key electronic parameters of 2H-stacking bilayer MoS₂ on sapphire substrate determined by terahertz magneto-optical measurement in Faraday geometry Type A1 Journal article
  Year 2024 Publication Frontiers of physics Abbreviated Journal  
  Volume 19 Issue 6 Pages 63204-63209  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract Bilayer (BL) transition metal dichalcogenides (TMDs) are important materials in valleytronics and twistronics. Here we study terahertz (THz) magneto-optical (MO) properties of n-type 2H-stacking BL molybdenum sulfide (MoS2) on sapphire substrate grown by chemical vapor deposition. The AFM, Raman spectroscopy and photoluminescence are used for characterization of the samples. Applying THz time-domain spectroscopy (TDS), in combination with polarization test and the presence of magnetic field in Faraday geometry, THz MO transmissions through the sample are measured from 0 to 8 T at 80 K. The complex right- and left-handed circular MO conductivities for 2H-stacking BL MoS2 are obtained. Through fitting the experimental results with theoretical formula of MO conductivities for an electron gas, generalized by us previously through the inclusion of photon-induced electronic backscattering effect, we are able to determine magneto-optically the key electronic parameters of BL MoS2, such as the electron density n(e), the electronic relaxation time tau, the electronic localization factor c and, particularly, the effective electron mass m* around Q-point in between the K- and Gamma-point in the electronic band structure. The dependence of these parameters upon magnetic field is examined and analyzed. This is a pioneering experimental work to measure m* around the Q-point in 2H-stacking BL MoS2 and the experimental value is very close to that obtained theoretically. We find that n(e)/tau/ divided by c divided by /m* in 2H-stacking BL MoS2 decreases/increases/decreases/increases with increasing magnetic field. The results obtained from this study can be benefit to us in gaining an in-depth understanding of the electronic and optoelectronic properties of BL TMD systems.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos https://www.webofscience.com/api/gateway?GWVersion=2&SrcApp=brocade2&SrcAuth=WosAPI&KeyUT=WOS:001271 Publication Date 2024-07-18  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2095-0462; 2095-0470 ISBN Additional Links UA library record; WoS full record  
  Impact Factor 7.5 Times cited (up) Open Access  
  Notes Approved Most recent IF: 7.5; 2024 IF: 2.579  
  Call Number UA @ admin @ c:irua:207600 Serial 9300  
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Author Liu, J.; Xu, W.; Xiao, Y.M.; Ding, L.; Li, H.W.; Van Duppen, B.; Milošević, M.V.; Peeters, F.M. url  doi
openurl 
  Title Longitudinal and transverse mobilities of n-type monolayer transition metal dichalcogenides in the presence of proximity-induced interactions at low temperature Type A1 Journal article
  Year 2024 Publication Physical review B Abbreviated Journal  
  Volume 109 Issue 19 Pages 195418-14  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract We present a detailed theoretical investigation on the electronic transport properties of n-type monolayer (ML) transition metal dichalcogenides (TMDs) at low temperature in the presence of proximity-induced interactions such as Rashba spin-orbit coupling (RSOC) and the exchange interaction. The electronic band structure is calculated by solving the Schr & ouml;dinger equation with a k <middle dot> p Hamiltonian, and the electric screening induced by electron-electron interaction is evaluated under a standard random phase approximation approach. In particular, the longitudinal and transverse or Hall mobilities are calculated by using a momentum-balance equation derived from a semiclassical Boltzmann equation, where the electron-impurity interaction is considered as the principal scattering center at low temperature. The obtained results show that the RSOC can induce the in-plane spin components for spin-split subbands in different valleys, while the exchange interaction can lift the energy degeneracy for electrons in different valleys. The opposite signs of Berry curvatures in the two valleys would introduce opposite directions of Lorentz force on valley electrons. As a result, the transverse currents from nondegenerate valleys can no longer be canceled out so that the transverse current or Hall mobility can be observed. Interestingly, we find that at a fixed effective Zeeman field, the lowest spin-split conduction subband in ML-TMDs can be tuned from one in the K'-valley to one in the K-valley by varying the Rashba parameter. The occupation of electrons in different valleys also varies with changing carrier density. Therefore, we can change the magnitude and direction of the Hall current by varying the Rashba parameter, effective Zeeman field, and carrier density by, e.g., the presence of a ferromagnetic substrate and/or applying a gate voltage. By taking the ML-MoS2 as an example, these effects are demonstrated and examined. The important and interesting theoretical findings can be beneficial to experimental observation of the valleytronic effect and to gaining an in-depth understanding of the ML-TMD systems in the presence of proximity-induced interactions.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 001237245700001 Publication Date 2024-05-08  
  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 (up) Open Access  
  Notes Approved Most recent IF: 3.7; 2024 IF: 3.836  
  Call Number UA @ admin @ c:irua:206596 Serial 9302  
Permanent link to this record
 

 
Author Miao, X.; Milošević, M.; Zhang, C. pdf  doi
openurl 
  Title Magnetic ferroelectric metal in bilayer Fe₃GeTe₂ under interlayer sliding Type A1 Journal article
  Year 2024 Publication Physica: B : condensed matter Abbreviated Journal  
  Volume 694 Issue Pages 416427-5  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract The inherent interlayer freedom in van der Waals stacked materials provides an excellent opportunity to investigate ferroelectric-like behavior through interlayer translation. Based on first-principles calculations, we find that the interlayer sliding in Fe3GeTe2 (FGT) bilayer enables the coexistence of polarization, metallicity, and ferromagnetism. We find that the polarization is induced by the uncompensated vertical interlayer charge transfer, and can be switched by an in-plane interlayer sliding. A moderate biaxial strain can reverse the polarization direction of the sliding FGT bilayer. The vertical polarization disentangles with the in-plane conductivity as was previously seen in the sliding ferroelectric WTe2 bilayer. Our work proposes an extremely rare magnetic ferroelectric metal phase that is useful for magnetoelectric and spintronic applications.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos https://www.webofscience.com/api/gateway?GWVersion=2&SrcApp=brocade2&SrcAuth=WosAPI&KeyUT=WOS:001300 Publication Date 2024-08-22  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0921-4526; 1873-2135 ISBN Additional Links UA library record; WoS full record  
  Impact Factor 2.8 Times cited (up) Open Access  
  Notes Approved Most recent IF: 2.8; 2024 IF: 1.386  
  Call Number UA @ admin @ c:irua:208567 Serial 9304  
Permanent link to this record
 

 
Author Li, Y.; Xiao, Y.M.; Xu, W.; Ding, L.; Milošević, M.V.; Peeters, F.M. url  doi
openurl 
  Title Magneto-optical conductivity of monolayer transition metal dichalcogenides in the presence of proximity-induced exchange interaction and external electrical field Type A1 Journal article
  Year 2024 Publication Physical review B Abbreviated Journal  
  Volume 109 Issue 16 Pages 165441-14  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract We theoretically investigate the magneto-optical (MO) properties of monolayer (ML) transition metal dichalcogenides (TMDs) in the presence of external electrical and quantizing magnetic fields and of the proximity-induced exchange interaction. The corresponding Landau Level (LL) structure is studied by solving the Schr & ouml;dinger equation and the spin polarization in ML-TMDs under the action of the magnetic field is evaluated. The impact of trigonal warping on LLs and MO absorption is examined. Furthermore, the longitudinal MO conductivity is calculated through the dynamical dielectric function under the standard random-phase approximation (RPA) with the Kubo formula. We take ML-MoS 2 as an example to examine the effects of proximity-induced exchange interaction, external electrical and magnetic fields on the MO conductivity induced via intra- and interband electronic transitions among the LLs. For intraband electronic transitions within the conduction or valence bands, we can observe two absorption peaks in terahertz (THz) frequency range. While the interband electronic transitions between conduction and valence LLs show a series of absorption peaks in the visible range. We find that the proximity-induced exchange interaction, the carrier density, the strengths of the external electrical and magnetic fields can effectively modulate the positions of the absorption peaks and the shapes of the MO absorption spectra. The results obtained from this study can benefit to an in-depth understanding of the MO properties of ML-TMDs which can be potentially applied for magneto-optic, spintronic, and valleytronic devices working in visible to THz frequency bandwidths.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 001231884200004 Publication Date 2024-04-26  
  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 3.7 Times cited (up) Open Access  
  Notes Approved Most recent IF: 3.7; 2024 IF: 3.836  
  Call Number UA @ admin @ c:irua:206589 Serial 9305  
Permanent link to this record
 

 
Author Tian, X.; Xie, X.; Li, J.; Kong, X.; Gong, W.-J.; Peeters, F.M.; Li, L. doi  openurl
  Title Multiferroic ScLaX₂ (X = P, As, and Sb) monolayers : bidirectional negative Poisson's ratio effects and phase transformations driven by rare-earth (main-group) elements Type A1 Journal article
  Year 2024 Publication Physical review materials Abbreviated Journal  
  Volume 8 Issue 8 Pages 084407-84411  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract The combination of auxetic property, ferroelasticity, and ferroelectricity in two-dimensional materials offers new avenues for next-generation multifunctional devices. However, two-dimensional materials that simultaneously exhibit those properties are rarely reported. Here, we present a class of two-dimensional Janus-like structures ScLaX2 X 2 (X X = P, As, and Sb) with a rectangular lattice based on first-principles calculations. We predict that those ScLaX2 X 2 monolayers are stable semiconductors with both intrinsic in-plane and out-of-plane auxetic properties, showing a bidirectional negative Poisson's ratio effect. The value of the out-of-plane negative Poisson's ratio effect can reach – 2.28 /- 3.06 /- 3.89. By applying uniaxial strain engineering, two transition paths can be found, including the VA main group element path and the rare-earth metal element path, corresponding to the ferroelastic and the multiferroic (ferroelastic and ferroelectric) phase transition, respectively. For the ScLaSb2 2 monolayer, the external force field can not only control the ferroelastic phase transition, but it can also lead to the reversal of the out-of-plane polarization, exhibiting potential multiferroicity. The coupling between the bidirectional negative Poisson's ratio effect and multiferroicity makes the ScLaX2 X 2 monolayers promising for future device applications.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos https://www.webofscience.com/api/gateway?GWVersion=2&SrcApp=brocade2&SrcAuth=WosAPI&KeyUT=WOS:001293 Publication Date 2024-08-13  
  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 3.4 Times cited (up) Open Access  
  Notes Approved Most recent IF: 3.4; 2024 IF: NA  
  Call Number UA @ admin @ c:irua:207592 Serial 9306  
Permanent link to this record
 

 
Author Kandemir, Z.; D'Amico, P.; Sesti, G.; Cardoso, C.; Milošević, M.V.; Sevik, C. doi  openurl
  Title Optical properties of metallic MXene multilayers through advanced first-principles calculations Type A1 Journal article
  Year 2024 Publication Physical review materials Abbreviated Journal  
  Volume 8 Issue 7 Pages 075201-75210  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract Having a strong electromagnetic absorption, MXene multilayers are readily envisaged for applications in electromagnetic shields and related prospective technology. However, an ab initio characterization of the optical properties of MXenes is still lacking, due in part to major difficulties with the treatment of metallicity in the first-principles approaches. Here we addressed the latter challenge, after a careful treatment of intraband transitions, to present a thorough analysis of the electronic and optical properties of a selected set of metallic MXene layers based on density functional theory (DFT) and many-body perturbation theory calculations. Our results reveal that the GW corrections are particularly important in regions of the band structure where d and p states hybridize. For some systems, we show that GW corrections open a gap between occupied states, resulting in a band structure that closely resembles that of an intrinsic transparent conductor, thereby opening an additional line of prospective applications for the MXenes family. Nevertheless, GW and Bethe-Salpeter corrections have a minimal influence on the absorption spectra, in contrast to what is typically observed in semiconductor layers. Our present results suggest that calculations within the independent particle approximation (IPA) calculations are sufficiently accurate for assessing the optical characteristics of bulk-layered MXene materials. Finally, our calculated dielectric properties and absorption spectra, in agreement with existing experimental data, confirm the potential of MXenes as effective infrared emitters.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos https://www.webofscience.com/api/gateway?GWVersion=2&SrcApp=brocade2&SrcAuth=WosAPI&KeyUT=WOS:001275 Publication Date 2024-07-22  
  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 3.4 Times cited (up) Open Access  
  Notes Approved Most recent IF: 3.4; 2024 IF: NA  
  Call Number UA @ admin @ c:irua:207597 Serial 9309  
Permanent link to this record
 

 
Author Bacaksiz, C.; Fyta, M. url  doi
openurl 
  Title Phthalocyanine adsorbed on monolayer CrI₃ : tailoring their magnetic properties Type A1 Journal article
  Year 2024 Publication ACS Omega Abbreviated Journal  
  Volume 9 Issue 32 Pages 34589-34596  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract Metallo-phthalocyanines molecules, especially ironphthalocyanines (Fe-Pc), are often examined due to their rich chemical, magnetic, and optoelectronic features. Due to these, Fe-Pc molecules are promising for applications in gas sensors, field-effect transistors, organic LEDs, and data storage. Motivated by this potential, this study investigates Fe-Pc molecules adsorbed on a magnetic monolayer, CrI3. Using quantum-mechanical simulations, the aim of this work was to find pathways to selectively tune and engineer the magnetic and electronic properties of the molecules when they form hybrid complexes. The results quantitatively underline how adsorption alters the magnetic properties of the Fe-Pc molecules. Interestingly, the analysis points to changes in the molecular magnetic anisotropy when comparing the magnetic moment of the isolated molecule to that of the molecule/monolayer complex formed after adsorption. The presence of iodine vacancies was shown to enhance the magnetic interactions between the iron of the Fe-Pc molecule and the chromium of the monolayer. Our findings suggest ways to control oxygen capture-release properties through material choice and defect creation. Insights into the stability and charge density depletion on the molecule provide critical information for selective tuning of the magnetic properties and engineering of the functionalities of these molecule/material complexes.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos https://www.webofscience.com/api/gateway?GWVersion=2&SrcApp=brocade2&SrcAuth=WosAPI&KeyUT=WOS:001280 Publication Date 2024-07-29  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2470-1343 ISBN Additional Links UA library record; WoS full record  
  Impact Factor 4.1 Times cited (up) Open Access  
  Notes Approved Most recent IF: 4.1; 2024 IF: NA  
  Call Number UA @ admin @ c:irua:207512 Serial 9310  
Permanent link to this record
 

 
Author Vermeulen, B.B.; Sorée, B.; Couet, S.; Temst, K.; Van Nguyen, D. url  doi
openurl 
  Title Progress in spin logic devices based on domain-wall motion Type A1 Journal article
  Year 2024 Publication Micromachines Abbreviated Journal  
  Volume 15 Issue 6 Pages 696-20  
  Keywords A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)  
  Abstract Spintronics, utilizing both the charge and spin of electrons, benefits from the nonvolatility, low switching energy, and collective behavior of magnetization. These properties allow the development of magnetoresistive random access memories, with magnetic tunnel junctions (MTJs) playing a central role. Various spin logic concepts are also extensively explored. Among these, spin logic devices based on the motion of magnetic domain walls (DWs) enable the implementation of compact and energy-efficient logic circuits. In these devices, DW motion within a magnetic track enables spin information processing, while MTJs at the input and output serve as electrical writing and reading elements. DW logic holds promise for simplifying logic circuit complexity by performing multiple functions within a single device. Nevertheless, the demonstration of DW logic circuits with electrical writing and reading at the nanoscale is still needed to unveil their practical application potential. In this review, we discuss material advancements for high-speed DW motion, progress in DW logic devices, groundbreaking demonstrations of current-driven DW logic, and its potential for practical applications. Additionally, we discuss alternative approaches for current-free information propagation, along with challenges and prospects for the development of DW logic.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos https://www.webofscience.com/api/gateway?GWVersion=2&SrcApp=brocade2&SrcAuth=WosAPI&KeyUT=WOS:001256 Publication Date 2024-05-27  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2072-666x ISBN Additional Links UA library record; WoS full record; WoS full record  
  Impact Factor Times cited (up) Open Access  
  Notes Approved Most recent IF: NA  
  Call Number UA @ admin @ c:irua:207054 Serial 9312  
Permanent link to this record
 

 
Author Thomen, D.M.N.; Sevik, C.; Milošević, M.V.; Teles, L.K.; Chaves, A. url  doi
openurl 
  Title Strain and stacking registry effects on the hyperbolicity of exciton polaritons in few-layer black phosphorus Type A1 Journal article
  Year 2024 Publication Physical review B Abbreviated Journal  
  Volume 109 Issue 24 Pages 245413-245419  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract We analyze, from first -principles calculations, the excitonic properties of monolayer black phosphorus (BP) under strain, as well as of bilayer BP with different stacking registries, as a base platform for the observation and use of hyperbolic polaritons. In the unstrained case, our results confirm the in -plane hyperbolic behavior of polaritons coupled to the ground -state excitons in both mono- and bilayer systems, as observed in recent experiments. With strain, we reveal that the exciton-polariton hyperbolicity in monolayer BP is enhanced (reduced) by compressive (tensile) strain in the zig-zag direction of the crystal. In the bilayer case, different stacking registries are shown to exhibit hyperbolic exciton polaritons with different dispersion, while also peaking at different frequencies. This renders both mechanical stress and stacking registry control as practical tools for tuning physical properties of hyperbolic exciton polaritons in black phosphorus, which facilitates detection and further optoelectronic use of these quasiparticles.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 001247621000008 Publication Date 2024-06-10  
  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  
  Impact Factor 3.7 Times cited (up) Open Access  
  Notes Approved Most recent IF: 3.7; 2024 IF: 3.836  
  Call Number UA @ admin @ c:irua:206631 Serial 9316  
Permanent link to this record
 

 
Author Gonzalez-Garcia, A.; Bacaksiz, C.; Frauenheim, T.; Milošević, M.V. url  doi
openurl 
  Title Strong spin-lattice coupling and high-temperature magnetic ordering in monolayer chromium dichalcogenides Type A1 Journal article
  Year 2024 Publication Physical review materials Abbreviated Journal  
  Volume 8 Issue 6 Pages 064001-64009  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract We detail the magnetic properties of monolayer CrX2 and its Janus counterparts CrXY (X, Y = S, Se, Te, with X not equal Y) using ab initio methods and Landau-Lifshitz-Gilbert magnetization dynamics, and uncover the pronouncedly strong interplay between their structure symmetry and the magnetic order. The relaxation of nonmagnetic chalcogen atoms, that carry large spin-orbit coupling, changes the energetically preferential magnetic order between in-plane antiferromagnetic and tilted ferromagnetic one. The considered Janus monolayers exhibit sizable Dzyaloshinskii-Moriya interaction, in some cases above 20% of the isotropic exchange, and critical temperature of the long-range magnetic order in the vicinity or even significantly above the room temperature.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 001247462600001 Publication Date 2024-06-13  
  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 3.4 Times cited (up) Open Access  
  Notes Approved Most recent IF: 3.4; 2024 IF: NA  
  Call Number UA @ admin @ c:irua:206660 Serial 9317  
Permanent link to this record
 

 
Author Pascucci, F. url  doi
openurl 
  Title Superfluidity in exciton bilayer systems : Josephson effect and collective modes as definitive identification-markers Type Doctoral thesis
  Year 2024 Publication Abbreviated Journal  
  Volume Issue Pages xiii, 126 p.  
  Keywords Doctoral thesis; Theory of quantum systems and complex systems; Condensed Matter Theory (CMT)  
  Abstract This thesis explores superfluidity in exciton bilayer systems, semiconductor structures with two thin conducting layers, one doped with electrons and the other with holes, separated by a few nanometers. Theoretical predictions suggest these systems can exhibit superfluid, supersolid, exciton normal solid, and Wigner crystal phases. Identifying clear markers of superfluidity is crucial due to experimental challenges in confirming excitonic superfluidity. This thesis focuses on two phenomena: the Josephson effect and density collective modes. For the Josephson effect, we propose an exciton bilayer Josephson junction in double monolayer Transition Metal Dichalcogenides. We suggest using the Shapiro method to measure the exciton Josephson current and propose fabricating the device with a tunable potential-barrier height. In low potential-barrier regions, the exciton superfluid flows over the barrier, while in high potential-barrier regions, flow is driven by quantum tunnelling. This helps delineate the boundary between Bose-Einstein Condensate (BEC) and BCS-BEC crossover regimes. For density collective modes, we examine low-temperature behaviour to identify the normal-superfluid transition as a function of density. In the normal state at high density, the system exhibits low-energy optic and acoustic modes. As density decreases, entering the superfluid phase, the response changes, with the superfluid gap blocking these modes. We expect pair-breaking collective modes to appear at the onset of exciton superfluidity due to the Coulomb interaction. Our theoretical model developed using a path-integral approach and the Hartree-Fock approximation, includes screening and intralayer correlations. We calculate gap and number equations governing superfluid phase behaviour, showing that intralayer correlations enhance screening, especially in the BCS-BEC crossover regime. This leads to a reduced superfluid gap, a shift in the BEC to BCS-BEC crossover boundary to lower densities, and the disappearance of a predicted minimum in electron-hole pair size. This study advances the understanding of superfluidity in exciton bilayer systems, providing theoretical predictions and experimental proposals. By identifying clear markers of superfluidity, this work contributes to the broader effort of realizing and characterizing excitonic condensed phases in realistic systems.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos Publication Date 2024-09-13  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN ISBN Additional Links UA library record  
  Impact Factor Times cited (up) Open Access  
  Notes Approved Most recent IF: NA  
  Call Number UA @ admin @ c:irua:207852 Serial 9318  
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Author Shafiei, M.; Fazileh, F.; Peeters, F.M.; Milošević, M.V. url  doi
openurl 
  Title Tuning the quantum phase transition of an ultrathin magnetic topological insulator Type A1 Journal article
  Year 2024 Publication Physical review materials Abbreviated Journal  
  Volume 8 Issue 7 Pages 074201-74208  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract We explore the effect of thickness, magnetization direction, strain, and gating on the topological quantum phase transition of a thin-film magnetic topological insulator. Reducing the film thickness to the ultrathin regime couples the edge states on the two surfaces, opening a gap known as the hybridization gap, and causing a phase transition from a topological insulator to a normal insulator (NI). An out-of-plane/in-plane magnetization of size proportional to the hybridization gap triggers a phase transition from a normal insulator state to a quantum anomalous Hall (QAH)/semimetal state. A magnetization tilt by angle 0 from the out-of-plane axis influences the topological phase transition in a way that for sufficiently large 0, no phase transition from NI to QAH can be observed regardless of the sample thickness or magnetization, and for 0 close to pi /2 the system transits to a semimetal phase. Furthermore, we demonstrate that compressive/tensile strain can be used to decrease/increase the magnetization threshold for the topological phase transition. Finally, we reveal the effect of a vertical potential acting on the film, be it due to the substrate or applied gating, which breaks inversion symmetry and raises the magnetization threshold for the transition from NI to QAH state.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos https://www.webofscience.com/api/gateway?GWVersion=2&SrcApp=brocade2&SrcAuth=WosAPI&KeyUT=WOS:001281 Publication Date 2024-07-25  
  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 3.4 Times cited (up) Open Access  
  Notes Approved Most recent IF: 3.4; 2024 IF: NA  
  Call Number UA @ admin @ c:irua:207598 Serial 9324  
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