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Author Bekaert, J. url  openurl
  Title Ab initio description of multicomponent superconductivity in bulk to atomically thin materials Type Doctoral thesis
  Year 2018 Publication Abbreviated Journal  
  Volume Issue Pages  
  Keywords Doctoral thesis; Condensed Matter Theory (CMT)  
  Abstract  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Antwerpen Editor  
  Language Wos Publication Date  
  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 @ lucian @ c:irua:151304 Serial 4961  
Permanent link to this record
 

 
Author Saberi-Pouya, S. pdf  openurl
  Title Many body properties in monolayer and doublelayer black phosphorus Type Doctoral thesis
  Year 2018 Publication Abbreviated Journal  
  Volume Issue Pages  
  Keywords Doctoral thesis; Condensed Matter Theory (CMT)  
  Abstract  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Antwerpen Editor  
  Language Wos Publication Date  
  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 @ lucian @ c:irua:151744 Serial 5032  
Permanent link to this record
 

 
Author Callewaert, V. url  openurl
  Title Development and application of a non-local theory for the description of positron surface states Type Doctoral thesis
  Year 2018 Publication Abbreviated Journal  
  Volume Issue Pages  
  Keywords Doctoral thesis; Condensed Matter Theory (CMT)  
  Abstract  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Antwerpen Editor  
  Language Wos Publication Date  
  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 @ lucian @ c:irua:155688 Serial 5089  
Permanent link to this record
 

 
Author de Aquino, B.R.C.H.T. pdf  openurl
  Title Carbon nanotubes and graphene based devices : from nanosensors to confined water Type Doctoral thesis
  Year 2018 Publication Abbreviated Journal  
  Volume Issue Pages  
  Keywords Doctoral thesis; Condensed Matter Theory (CMT)  
  Abstract  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Antwerpen Editor  
  Language Wos Publication Date  
  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 @ lucian @ c:irua:154838 Serial 5081  
Permanent link to this record
 

 
Author Bekaert, J. url  openurl
  Title Ab initio description of multicomponent superconductivity in bulk to atomically thin materials Type Doctoral thesis
  Year 2018 Publication Abbreviated Journal  
  Volume Issue Pages 290 p.  
  Keywords Doctoral thesis; Condensed Matter Theory (CMT)  
  Abstract  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos Publication Date  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN ISBN Additional Links UA library record  
  Impact Factor Times cited (up) Open Access  
  Notes Approved Most recent IF: NA  
  Call Number UA @ admin @ c:irua:151304 Serial 5192  
Permanent link to this record
 

 
Author de Aquino, B.R.C.H.T. pdf  openurl
  Title Carbon nanotubes and graphene based devices : from nanosensors to confined water Type Doctoral thesis
  Year 2018 Publication Abbreviated Journal  
  Volume Issue Pages 161 p.  
  Keywords Doctoral thesis; Condensed Matter Theory (CMT)  
  Abstract  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos Publication Date  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN ISBN Additional Links UA library record  
  Impact Factor Times cited (up) Open Access  
  Notes Approved Most recent IF: NA  
  Call Number UA @ admin @ c:irua:154838 Serial 5197  
Permanent link to this record
 

 
Author Mulkers, J. url  openurl
  Title Confinement phenomena in chiral ferromagnetic films Type Doctoral thesis
  Year 2018 Publication Abbreviated Journal  
  Volume Issue Pages 156 p.  
  Keywords Doctoral thesis; Condensed Matter Theory (CMT)  
  Abstract  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos Publication Date  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN ISBN Additional Links UA library record  
  Impact Factor Times cited (up) Open Access  
  Notes Approved Most recent IF: NA  
  Call Number UA @ admin @ c:irua:156461 Serial 5200  
Permanent link to this record
 

 
Author Callewaert, V. url  openurl
  Title Development and application of a non-local theory for the description of positron surface states Type Doctoral thesis
  Year 2018 Publication Abbreviated Journal  
  Volume Issue Pages 151 p.  
  Keywords Doctoral thesis; Condensed Matter Theory (CMT)  
  Abstract  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos Publication Date  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN ISBN Additional Links UA library record  
  Impact Factor Times cited (up) Open Access  
  Notes Approved Most recent IF: NA  
  Call Number UA @ admin @ c:irua:155688 Serial 5204  
Permanent link to this record
 

 
Author Flammia, L. pdf  openurl
  Title Emergent phenomena in nanostructured quantum-confined superconducting films Type Doctoral thesis
  Year 2018 Publication Abbreviated Journal  
  Volume Issue Pages 172 p.  
  Keywords Doctoral thesis; Condensed Matter Theory (CMT)  
  Abstract  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos Publication Date  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN ISBN Additional Links UA library record  
  Impact Factor Times cited (up) Open Access  
  Notes Approved Most recent IF: NA  
  Call Number UA @ admin @ c:irua:158197 Serial 5208  
Permanent link to this record
 

 
Author Jelić, Ž. url  openurl
  Title Emergent vortex phenomena in spatially and temporally modulated superconducting condensates Type Doctoral thesis
  Year 2018 Publication Abbreviated Journal  
  Volume Issue Pages 181 p.  
  Keywords Doctoral thesis; Engineering sciences. Technology; Condensed Matter Theory (CMT)  
  Abstract  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos Publication Date  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN ISBN Additional Links UA library record  
  Impact Factor Times cited (up) Open Access  
  Notes Approved Most recent IF: NA  
  Call Number UA @ admin @ c:irua:149394 Serial 5209  
Permanent link to this record
 

 
Author Ribeiro Gomes, R. url  openurl
  Title The first order equations for the Ginzburg-Landau theory and the vortex states near a permalloy disk Type Doctoral thesis
  Year 2018 Publication Abbreviated Journal  
  Volume Issue Pages 220 p.  
  Keywords Doctoral thesis; Condensed Matter Theory (CMT)  
  Abstract  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos Publication Date  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN ISBN Additional Links UA library record  
  Impact Factor Times cited (up) Open Access  
  Notes Approved Most recent IF: NA  
  Call Number UA @ admin @ c:irua:152233 Serial 5213  
Permanent link to this record
 

 
Author Li, L. url  openurl
  Title First-principles studies of novel two-dimensional dirac materials Type Doctoral thesis
  Year 2019 Publication Abbreviated Journal  
  Volume Issue Pages 152 p.  
  Keywords Doctoral thesis; Engineering sciences. Technology; Condensed Matter Theory (CMT)  
  Abstract  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos Publication Date  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN ISBN Additional Links UA library record  
  Impact Factor Times cited (up) Open Access  
  Notes Approved Most recent IF: NA  
  Call Number UA @ admin @ c:irua:160527 Serial 5214  
Permanent link to this record
 

 
Author Ghorbanfekr Kalashami, H. url  openurl
  Title Graphene-based membranes and nanoconfined water : molecular dynamics simulation study Type Doctoral thesis
  Year 2019 Publication Abbreviated Journal  
  Volume Issue Pages 243 p.  
  Keywords Doctoral thesis; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos Publication Date  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN ISBN Additional Links UA library record  
  Impact Factor Times cited (up) Open Access  
  Notes Approved Most recent IF: NA  
  Call Number UA @ admin @ c:irua:160548 Serial 5216  
Permanent link to this record
 

 
Author Saberi-Pouya, S. pdf  openurl
  Title Many body properties in monolayer and doublelayer black phosphorus Type Doctoral thesis
  Year 2018 Publication Abbreviated Journal  
  Volume Issue Pages 148 p.  
  Keywords Doctoral thesis; Condensed Matter Theory (CMT)  
  Abstract  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos Publication Date  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN ISBN Additional Links UA library record  
  Impact Factor Times cited (up) Open Access  
  Notes Approved Most recent IF: NA  
  Call Number UA @ admin @ c:irua:151744 Serial 5220  
Permanent link to this record
 

 
Author Domingos, J.L.C. url  openurl
  Title Study of colloidal systems of anisotropic magnetic particles Type Doctoral thesis
  Year 2018 Publication Abbreviated Journal  
  Volume Issue Pages 114 p.  
  Keywords Doctoral thesis; Condensed Matter Theory (CMT)  
  Abstract  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos Publication Date  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN ISBN Additional Links UA library record  
  Impact Factor Times cited (up) Open Access  
  Notes Approved Most recent IF: NA  
  Call Number UA @ admin @ c:irua:152284 Serial 5232  
Permanent link to this record
 

 
Author Van der Donck, M. url  openurl
  Title Excitonic complexes in transition metal dichalcogenides and related materials Type Doctoral thesis
  Year 2019 Publication Abbreviated Journal  
  Volume Issue Pages 224 p.  
  Keywords Doctoral thesis; Condensed Matter Theory (CMT)  
  Abstract  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos Publication Date  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN ISBN Additional Links UA library record  
  Impact Factor Times cited (up) Open Access  
  Notes Approved Most recent IF: NA  
  Call Number UA @ admin @ c:irua:162525 Serial 5412  
Permanent link to this record
 

 
Author Vieira De Castro, L. pdf  openurl
  Title Properties of quasi particles on two dimensional materials and related structures Type Doctoral thesis
  Year 2019 Publication Abbreviated Journal  
  Volume Issue Pages 79 p.  
  Keywords Doctoral thesis; Condensed Matter Theory (CMT)  
  Abstract  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos Publication Date  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN ISBN Additional Links UA library record  
  Impact Factor Times cited (up) Open Access  
  Notes Approved Most recent IF: NA  
  Call Number UA @ admin @ c:irua:161999 Serial 5424  
Permanent link to this record
 

 
Author Anđelković, M. url  openurl
  Title O(N) numerical methods for investigating graphene heterostructures and moiré patterns Type Doctoral thesis
  Year 2019 Publication Abbreviated Journal  
  Volume Issue Pages 207 p.  
  Keywords Doctoral thesis; Condensed Matter Theory (CMT)  
  Abstract  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos Publication Date  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN ISBN Additional Links UA library record  
  Impact Factor Times cited (up) Open Access  
  Notes Approved Most recent IF: NA  
  Call Number UA @ admin @ c:irua:165205 Serial 6315  
Permanent link to this record
 

 
Author Bafekry, A. url  openurl
  Title Investigation of the effects of defects and impurities on nanostructures consisting of Group IV and V elements using First-principles calculations Type Doctoral thesis
  Year 2020 Publication Abbreviated Journal  
  Volume Issue Pages 126 p.  
  Keywords Doctoral thesis; Condensed Matter Theory (CMT)  
  Abstract  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos Publication Date  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN ISBN Additional Links UA library record  
  Impact Factor Times cited (up) Open Access  
  Notes Approved Most recent IF: NA  
  Call Number UA @ admin @ c:irua:168738 Serial 6554  
Permanent link to this record
 

 
Author Conti, S. url  openurl
  Title Multi-band superfluidity and BEC-BCS crossover in novel ultrathin materials Type Doctoral thesis
  Year 2020 Publication Abbreviated Journal  
  Volume Issue Pages 123 p.  
  Keywords Doctoral thesis; Sociology; History; Condensed Matter Theory (CMT)  
  Abstract  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos Publication Date  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN ISBN Additional Links UA library record  
  Impact Factor Times cited (up) Open Access  
  Notes Approved Most recent IF: NA  
  Call Number UA @ admin @ c:irua:169036 Serial 6565  
Permanent link to this record
 

 
Author Vanherck, J. url  openurl
  Title Spontaneous and induced magnetisation in two-dimensional and bulk Heisenberg ferromagnets : a quantum mechanical treatment Type Doctoral thesis
  Year 2020 Publication Abbreviated Journal  
  Volume Issue Pages 160 p.  
  Keywords Doctoral thesis; Condensed Matter Theory (CMT)  
  Abstract  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos Publication Date  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN ISBN Additional Links UA library record  
  Impact Factor Times cited (up) Open Access  
  Notes Approved Most recent IF: NA  
  Call Number UA @ admin @ c:irua:171875 Serial 6612  
Permanent link to this record
 

 
Author Bafekry, A.; Yagmurcukardes, M.; Akgenc, B.; Ghergherehchi, M.; Nguyen, C. doi  openurl
  Title Van der Waals heterostructures of MoS₂ and Janus MoSSe monolayers on graphitic boron-carbon-nitride (BC₃, C₃N, C₃N₄ and C₄N₃) nanosheets: a first-principles study Type A1 Journal article
  Year 2020 Publication Journal Of Physics D-Applied Physics Abbreviated Journal J Phys D Appl Phys  
  Volume Issue Pages 1-10  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract In this work, we extensively investigate the structural and electronic properties of van der Waals heterostructures (HTs) constructed by MoS${2}$/$BC3$, MoS${2}$/$C3N$, MoS${2}$/$C3N4$, MoS${2}$/$C4N3$ and those using Janus MoSSe instead of MoS$2$ by performing density functional theory calculations. The electronic band structure calculations and the corresponding partial density of states reveal that the significant changes are driven by quite strong layer-layer interaction between the constitutive layers. Our results show that although all monolayers are semiconductors as free-standing layers, the MoS${2}$/$C3N$ and MoS${2}$/$C4N3$ bilayer HTs display metallic behavior as a consequence of transfer of charge carriers between two constituent layers. In addition, it is found that in MoSSe/$C3N$ bilayer HT, the degree of metallicity is affected by the interface chalcogen atom type when Se atoms are facing to $C3N$ layer, the overlap of the bands around the Fermi level is smaller. Moreover, the half-metallic magnetic $C4N3$ is shown to form magnetic half-metallic trilayer HT with MoS$2$ independent of the stacking sequence, i.e. whether it is sandwiched or two $C4N3$ layer encapsulate MoS$2$ layer. We further analyze the trilayer HTs in which MoS$2$ is encapsulated by two different monolayers and it is revealed that at least with one magnetic monolayer, it is possible to construct a magnetic trilayer. While the trilayer of $C4N3$/MoS${2}$/$BC3$ and $C4N3$/MoS${2}$/$C3N4$ exhibit half-metallic characteristics, $C4N3$/MoS${_2}$/$C3$N possesses a magnetic metallic ground state. Overall, our results reveal that holly structures of BCN crystals are suitable for heterostructure formation even over van der Waals type interaction which significantly changes electronic nature of the constituent layers.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000543344800001 Publication Date 2020-04-07  
  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 (up) Open Access  
  Notes Approved Most recent IF: 3.4; 2020 IF: 2.588  
  Call Number UA @ admin @ c:irua:169754 Serial 6651  
Permanent link to this record
 

 
Author Rivera Julio, J. url  openurl
  Title Cálculos ab initio de sistemas 2D y de baja dimensionalidad Type Doctoral thesis
  Year 2021 Publication Abbreviated Journal  
  Volume Issue Pages 137 p.  
  Keywords Doctoral thesis; Condensed Matter Theory (CMT)  
  Abstract  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos Publication Date  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN ISBN Additional Links UA library record  
  Impact Factor Times cited (up) Open Access  
  Notes Approved Most recent IF: NA  
  Call Number UA @ admin @ c:irua:176996 Serial 6718  
Permanent link to this record
 

 
Author Yin, L.; Juneja, R.; Lindsay, L.; Pandey, T.; Parker, D.S. doi  openurl
  Title Semihard iron-based permanent-magnet materials Type A1 Journal article
  Year 2021 Publication Physical Review Applied Abbreviated Journal Phys Rev Appl  
  Volume 15 Issue 2 Pages 024012  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract Permanent magnets generally require a favorable, but difficult-to-achieve combination of high magnetization, Curie point, and magnetic anisotropy. Thus there have been few, if any, viable permanent magnets developed since the 1982 discovery of Nd2Fe14B [M. Sagawa, S. Fujimura, H. Yamamoto, Y. Matsuura, and S. Hirosawa, J. Appl. Phys. 57, 4094 (1985)]. Here we point out, both by direct first-principles calculations on the iron carbides and silicides Fe5C2, Fe5SiC, and Fe7C3 as well as a discussion of recent experimental findings, that there are numerous rare-earth-free iron-rich potential permanent-magnet materials with sufficient intrinsic magnetic properties to reasonably achieve room-temperature energy products of 20-25 MG Oe. This is substantially better than the performance of the best available rare-earth-free magnets based on ferrite, as well as shape-anisotropy-employing alnico. These magnets could plausibly fill, at low cost, the present performance “gap” [J. M. D. Coey, Scr. Mater. 67, 524 (2012)] between the best rare-earth-free magnets and rare-earth magnets such as Nd2Fe14B and Sm-Co.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000614707800002 Publication Date 2021-02-05  
  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 4.808 Times cited (up) Open Access Not_Open_Access  
  Notes Approved Most recent IF: 4.808  
  Call Number UA @ admin @ c:irua:176624 Serial 6734  
Permanent link to this record
 

 
Author Bafekry, A.; Shahrokhi, M.; Shafique, A.; Jappor, H.R.; Shojaei, F.; Feghhi, S.A.H.; Ghergherehchi, M.; Gogova, D. pdf  url
doi  openurl
  Title Two-dimensional carbon nitride C₆N nanosheet with egg-comb-like structure and electronic properties of a semimetal Type A1 Journal article
  Year 2021 Publication Nanotechnology Abbreviated Journal Nanotechnology  
  Volume 32 Issue 21 Pages 215702  
  Keywords A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)  
  Abstract In this study, the structural, electronic and optical properties of theoretically predicted C6N monolayer structure are investigated by means of Density Functional Theory-based First-Principles Calculations. Phonon band dispersion calculations and molecular dynamics simulations reveal the dynamical and thermal stability of the C6N single-layer structure. We found out that the C6N monolayer has large negative in-plane Poisson's ratios along both X and Y direction and the both values are almost four times that of the famous-pentagraphene. The electronic structure shows that C6N monolayer is a semi-metal and has a Dirac-point in the BZ. The optical analysis using the random phase approximation method constructed over HSE06 illustrates that the first peak of absorption coefficient of the C6N monolayer along all polarizations is located in the IR range of spectrum, while the second absorption peak occurs in the visible range, which suggests its potential applications in optical and electronic devices. Interestingly, optically anisotropic character of this system is highly desirable for the design of polarization-sensitive photodetectors. Thermoelectric properties such as Seebeck coefficient, electrical conductivity, electronic thermal conductivity and power factor are investigated as a function of carrier doping at temperatures 300, 400, and 500 K. In general, we predict that the C6N monolayer could be a new platform for study of novel physical properties in two-dimensional semi-metal materials, which may provide new opportunities to realize high-speed low-dissipation devices.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000624531500001 Publication Date 2020-12-18  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0957-4484 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.44 Times cited (up) Open Access OpenAccess  
  Notes Approved Most recent IF: 3.44  
  Call Number UA @ admin @ c:irua:176648 Serial 6740  
Permanent link to this record
 

 
Author Bafekry, A.; Faraji, M.; Ziabari, A.A.; Fadlallah, M.M.; Nguyen, C., V; Ghergherehchi, M.; Feghhi, S.A.H. url  doi
openurl 
  Title A van der Waals heterostructure of MoS₂/MoSi₂N₄ : a first-principles study Type A1 Journal article
  Year 2021 Publication New Journal Of Chemistry Abbreviated Journal New J Chem  
  Volume 45 Issue 18 Pages 8291-8296  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract Motivated by the successful preparation of MoSi2N4 monolayers in the last year [Y.-L. Hong et al., Science, 2020, 369, 670-674], we investigate the structural, electronic and optical properties of the MoS2/MoSi2N4 heterostructure (HTS). The phonon dispersion and the binding energy calculations refer to the stability of the HTS. The heterostructure has an indirect bandgap of 1.26 (1.84) eV using PBE (HSE06) which is smaller than the corresponding value of MoSi2N4 and MoS2 monolayers. We find that the work function of the MoS2/MoSi2N4 HTS is smaller than the corresponding value of its individual monolayers. The heterostructure structure can enhance the absorption of light spectra not only in the ultraviolet region but also in the visible region as compared to MoSi2N4 and MoS2 monolayers. The refractive index behaviour of the HTS can be described as the cumulative effect which is well described in terms of a combination of the individual effects (the refractive index of MoSi2N4 and MoS2 monolayers).  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000642436200001 Publication Date 2021-03-10  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1144-0546 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.269 Times cited (up) Open Access OpenAccess  
  Notes Approved Most recent IF: 3.269  
  Call Number UA @ admin @ c:irua:178300 Serial 6964  
Permanent link to this record
 

 
Author Bafekry, A.; Mortazavi, B.; Faraji, M.; Shahrokhi, M.; Shafique, A.; Jappor, H.R.; Nguyen, C.; Ghergherehchi, M.; Feghhi, S.A.H. url  doi
openurl 
  Title Ab initio prediction of semiconductivity in a novel two-dimensional Sb₂X₃ (X= S, Se, Te) monolayers with orthorhombic structure Type A1 Journal article
  Year 2021 Publication Scientific Reports Abbreviated Journal Sci Rep-Uk  
  Volume 11 Issue 1 Pages 10366  
  Keywords A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)  
  Abstract Sb2S3 and Sb2Se3 are well-known layered bulk structures with weak van der Waals interactions. In this work we explore the atomic lattice, dynamical stability, electronic and optical properties of Sb2S3, Sb2Se3 and Sb2Te3 monolayers using the density functional theory simulations. Molecular dynamics and phonon dispersion results show the desirable thermal and dynamical stability of studied nanosheets. On the basis of HSE06 and PBE/GGA functionals, we show that all the considered novel monolayers are semiconductors. Using the HSE06 functional the electronic bandgap of Sb2S3, Sb2Se3 and Sb2Te3 monolayers are predicted to be 2.15, 1.35 and 1.37 eV, respectively. Optical simulations show that the first absorption coefficient peak for Sb2S3, Sb2Se3 and Sb2Te3 monolayers along in-plane polarization is suitable for the absorption of the visible and IR range of light. Interestingly, optically anisotropic character along planar directions can be desirable for polarization-sensitive photodetectors. Furthermore, we systematically investigate the electrical transport properties with combined first-principles and Boltzmann transport theory calculations. At optimal doping concentration, we found the considerable larger power factor values of 2.69, 4.91, and 5.45 for hole-doped Sb2S3, Sb2Se3, and Sb2Te3, respectively. This study highlights the bright prospect for the application of Sb2S3, Sb2Se3 and Sb2Te3 nanosheets in novel electronic, optical and energy conversion systems.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000656961400019 Publication Date 2021-05-14  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2045-2322 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 4.259 Times cited (up) Open Access OpenAccess  
  Notes Approved Most recent IF: 4.259  
  Call Number UA @ admin @ c:irua:179188 Serial 6965  
Permanent link to this record
 

 
Author Reyntjens, P.D.; Tiwari, S.; van de Put, M.L.; Sorée, B.; Vandenberghe, W.G. url  doi
openurl 
  Title Ab-initio study of magnetically intercalated platinum diselenide : the impact of platinum vacancies Type A1 Journal article
  Year 2021 Publication Materials Abbreviated Journal Materials  
  Volume 14 Issue 15 Pages 4167  
  Keywords A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)  
  Abstract We study the magnetic properties of platinum diselenide (PtSe2) intercalated with Ti, V, Cr, and Mn, using first-principle density functional theory (DFT) calculations and Monte Carlo (MC) simulations. First, we present the equilibrium position of intercalants in PtSe2 obtained from the DFT calculations. Next, we present the magnetic groundstates for each of the intercalants in PtSe2 along with their critical temperature. We show that Ti intercalants result in an in-plane AFM and out-of-plane FM groundstate, whereas Mn intercalant results in in-plane FM and out-of-plane AFM. V intercalants result in an FM groundstate both in the in-plane and the out-of-plane direction, whereas Cr results in an AFM groundstate both in the in-plane and the out-of-plane direction. We find a critical temperature of <0.01 K, 111 K, 133 K, and 68 K for Ti, V, Cr, and Mn intercalants at a 7.5% intercalation, respectively. In the presence of Pt vacancies, we obtain critical temperatures of 63 K, 32 K, 221 K, and 45 K for Ti, V, Cr, and Mn-intercalated PtSe2, respectively. We show that Pt vacancies can change the magnetic groundstate as well as the critical temperature of intercalated PtSe2, suggesting that the magnetic groundstate in intercalated PtSe2 can be controlled via defect engineering.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000682047700001 Publication Date 2021-07-27  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1996-1944 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 2.654 Times cited (up) Open Access OpenAccess  
  Notes Approved Most recent IF: 2.654  
  Call Number UA @ admin @ c:irua:180540 Serial 6966  
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Author Zalalutdinov, M.K.; Robinson, J.T.; Fonseca, J.J.; LaGasse, S.W.; Pandey, T.; Lindsay, L.R.; Reinecke, T.L.; Photiadis, D.M.; Culbertson, J.C.; Cress, C.D.; Houston, B.H. url  doi
openurl 
  Title Acoustic cavities in 2D heterostructures Type A1 Journal article
  Year 2021 Publication Nature Communications Abbreviated Journal Nat Commun  
  Volume 12 Issue 1 Pages 3267  
  Keywords A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)  
  Abstract Two-dimensional (2D) materials offer unique opportunities in engineering the ultrafast spatiotemporal response of composite nanomechanical structures. In this work, we report on high frequency, high quality factor (Q) 2D acoustic cavities operating in the 50-600GHz frequency (f) range with f x Q up to 1 x 10(14). Monolayer steps and material interfaces expand cavity functionality, as demonstrated by building adjacent cavities that are isolated or strongly-coupled, as well as a frequency comb generator in MoS2/h-BN systems. Energy dissipation measurements in 2D cavities are compared with attenuation derived from phonon-phonon scattering rates calculated using a fully microscopic ab initio approach. Phonon lifetime calculations extended to low frequencies (<1THz) and combined with sound propagation analysis in ultrathin plates provide a framework for designing acoustic cavities that approach their fundamental performance limit. These results provide a pathway for developing platforms employing phonon-based signal processing and for exploring the quantum nature of phonons. Here, authors report on acoustic cavities in 2D materials operating in the 50-600GHz range and show that quality factors approach the limit set by lattice anharmonicity. Functionality expanded by heterogeneities (steps and interfaces) is demonstrated through coupled cavities and frequency comb generation.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000660772400004 Publication Date 2021-06-01  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2041-1723 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 12.124 Times cited (up) Open Access OpenAccess  
  Notes Approved Most recent IF: 12.124  
  Call Number UA @ admin @ c:irua:179597 Serial 6968  
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Author Grangeiro de Barros, A.; Devroede, R.; Vanlanduit, S.; Vuye, C.; Kampen, J.K. url  openurl
  Title Acoustic simulation of noise barriers and prediction of annoyance for local residents Type P1 Proceeding
  Year 2021 Publication Abbreviated Journal  
  Volume Issue Pages 1-8  
  Keywords P1 Proceeding; Engineering sciences. Technology; Engineering Management (ENM); Condensed Matter Theory (CMT); Energy and Materials in Infrastructure and Buildings (EMIB); Social Epidemiology & Health Policy (SEHPO)  
  Abstract Road traffic is the most widespread environmental noise source in Europe, proven to affect human health and well-being adversely. Noise barriers can be a very effective way to objectively reduce the noise levels to which the population is exposed, leading to positive effects on noise perception and quality of life. In this paper, surveys were used to assess subjective noise level indicators (annoyance and quality of life) from residents of the vicinity of a highway where obsolete noise barriers were to be replaced. %HA before the barrier replacement was measured from the surveys (26.8%) and estimated based on the acoustic simulation and two existing exposure/response relationships (14.6 and 18.8% before and 13.6 and 8.3% after). The difference in the measured %HA to those calculated from the ERRs shows that those models might not estimate %HA fairly for small samples or particular situations where high Lden is reported. Noise annoyance correlated differently with the quality of life indicators: a weak link was observed with health problems, while a strong correlation was found with the comfort level to perform activities outdoors. Objective noise measurements gave LA,eq,(15 min.) reductions of 4.1dB(A) due to the new barrier, while in acoustics models, calculated as Lday, expected this reduction to be 5.2 dB(A). After replacing the noise barriers, a second survey could still not be distributed due to the unknown effect of the COVID-19 measures that are still active  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos Publication Date  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 978-83-7880-799-5 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:181057 Serial 6969  
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