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Author Stosic, D. file  openurl
  Title High-performance Ginzburg-Landau simulations of superconductivity Type Doctoral thesis
  Year 2018 Publication Abbreviated Journal  
  Volume Issue Pages 166 p.  
  Keywords Doctoral thesis; Condensed Matter Theory (CMT)  
  Abstract Superconductivity is one of the most important discoveries of the last century. With many applications in physics, engineering, and technology, superconductors are crucial to our way of living. Several material and engineering issues however prevent their widespread usage in everyday life. Comprehensive studies are being directed at these materials and their properties to come up with new technologies that will address these challenges and enhance their superconductive capabilities. In this context, numerical modeling plays an important role in the search of new solutions to existing material and engineering issues. The time-dependent Ginzburg-Landau (TDGL) theory is a powerful predictive tool for modeling the macroscopic behavior of superconductors. However most of the numerical algorithms developed so far are incapable of describing many basic properties of real superconducting devices, and are too slow on current hardware for large-scale numerical simulations necessary for their accurate description. Therefore, the purpose of this thesis is to develop high-performing numerical solutions that can correctly describe material features to be used as modeling tools of laboratory experiments. Some important innovations introduced in this work include the numerical modeling of nonrectangular geometrical shapes with complex electrical and insulating components, the inclusion of dynamic heating of the material, and the description of different types of material inhomogeneities. These encompass the principal features necessary for a complete description of the superconductive physics in real material samples. In this thesis a numerical solution is developed for modeling superconducting thin films and used to study the superconductive properties of three experimental configurations: the dynamics of vortex matter in a Corbino disk, the motion of ultrafast vortices in an hourglass-shaped microbridge, and the photon detection process in a meander-patterned nanowire. Moreover, a numerical solution is developed for modeling three-dimensional superconductors which are studied here for the first time in the type-I superconducting regime. These numerical algorithms are optimized to exploit the computational horsepower of graphics processing units (GPUs) and multicore central-processing unit (CPU) clusters such that they can achieve high-performance and be used to model large-scale problems previously impossible on conventional machines. Several computational tools are also designed to assist with the modeling of superconducting devices. These include a numerical library of the TDGL equations, a novel mechanism for the generation of complex geometries, a closed-form solver to conduct numerical simulations, and a graphics user interface (GUI) to visualize the dynamic behavior of superconductors. The contributions in this thesis ultimately push the boundaries on what is possible in state-of-the-art numerical modeling of superconductivity.  
  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 (down) Times cited Open Access  
  Notes Approved no  
  Call Number UA @ admin @ c:irua:181141 Serial 8034  
Permanent link to this record
 

 
Author Sar, H.; Ozden, A.; Demiroglu, I.; Sevik, C.; Perkgoz, N.K.; Ay, F. doi  openurl
  Title Long-Term Stability Control of CVD-Grown Monolayer MoS2 Type A1 Journal article
  Year 2019 Publication Physica status solidi: rapid research letters Abbreviated Journal  
  Volume 13 Issue 7 Pages 1800687  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract The structural stability of 2D transition metal dichalcogenide (TMD) formations is of particular importance for their reliable device performance in nano-electronics and opto-electronics. Recent observations show that the CVD-grown TMD monolayers are likely to encounter stability problems such as cracking or fracturing when they are kept under ambient conditions. Here, two different growth configurations are investigated and a favorable growth geometry is proposed, which also sheds light onto the growth mechanism and provides a solution for the stability and fracture formation issues for TMDs specifically for MoS2 monolayers. It is shown that 18 months naturally and thermally aged MoS2 monolayer flakes grown using specifically developed conditions, retain their stability. To understand the mechanism of the structural deterioration, two possible effective mechanisms, S vacancy defects and growth-induced tensile stress, are assessed by the first principle calculations where the role of S vacancy defects in obtaining oxidation resistant MoS2 monolayer flakes is revealed to be rather more critical. Hence, these simulations, time-dependent observations and thermal aging experiments show that durability and stability of 2D MoS2 flakes can be controlled by CVD growth configuration.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000477671800009 Publication Date 2019-03-18  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1862-6254 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor (down) Times cited Open Access  
  Notes Approved no  
  Call Number UA @ admin @ c:irua:193784 Serial 8184  
Permanent link to this record
 

 
Author Demirtas, M.; Odaci, C.; Perkgoz, N.K.; Sevik, C.; Ay, F. doi  openurl
  Title Low Loss Atomic Layer Deposited Al2O3 Waveguides for Applications in On-Chip Optical Amplifiers Type A1 Journal article
  Year 2018 Publication IEEE journal of selected topics in quantum electronics Abbreviated Journal  
  Volume 24 Issue 4 Pages 3100508  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract We present the growth and optimization of ultralow loss Si-based Al2O3 planar waveguides, which have a high potential to boost the performance of rare-earth ion doped waveguide devices operating at visible and C-band wavelength ranges. The planar waveguide structures are grown using thermal atomic layer deposition. Systematic characterization of the obtained thin films is performed by spectroscopic ellipsometry, X-ray diffraction, Fourier transform infrared spectroscopy, and X-ray photoelectron spectroscopy analyses, and the optimum parameters are identified. The optical loss measurements for both transverse electric (TE) and transverse magnetic polarized light at 633, 829, and 1549 nm are performed. The lowest propagation loss value of 0.04 +/- 0.02 dB/cm for the Al2O3 waveguides for TE polarization at 1549 nm is demonstrated.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000431396300001 Publication Date 2018-04-18  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1077-260x ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor (down) Times cited Open Access  
  Notes Approved no  
  Call Number UA @ admin @ c:irua:193780 Serial 8187  
Permanent link to this record
 

 
Author Avetisyan, A.A.; Ghazaryan, A.V.; Djotyan, A.P.; Kirakosyan, A.A.; Moulopoulos, K. pdf  doi
openurl 
  Title Magnetoexcitons in semiconductor quantum rings with complicated (Kane's) dispersion law Type A1 Journal article
  Year 2009 Publication Acta physica Polonica: A: general physics, solid state physics, applied physics T2 – 4th Workshop on Quantum Chaos and Localisation Phenomena, MAY 22-24, 2009, Polish Acad Sci, Ctr Theoret Phys, Inst Phys, Polish Acad Sci, Ctr Theoret Phys, Inst Phys, War Abbreviated Journal  
  Volume 116 Issue 5 Pages 826-828  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract The influence of the nonparabolicity of charge carriers dispersion law (Kane's dispersion) on a magnetoexciton energy spectrum in InSb quantum rings is theoretically investigated The analytical expression for the energy spectrum of exciton in a narrow-gap semiconductor nanoring in a magnetic field is obtained. The Aharonov – Bohm oscillations in the energy of excited states are studied.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000273091200015 Publication Date 2016-02-25  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0587-4246 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor (down) Times cited Open Access  
  Notes Approved no  
  Call Number UA @ admin @ c:irua:172293 Serial 8193  
Permanent link to this record
 

 
Author Duflou, R.; Ciubotaru, F.; Vaysset, A.; Heyns, M.; Sorée, B.; Radu, I.P.; Adelmann, C. url  doi
openurl 
  Title Micromagnetic simulations of magnetoelastic spin wave excitation in scaled magnetic waveguides Type A1 Journal article
  Year 2017 Publication Applied physics letters Abbreviated Journal  
  Volume 111 Issue 19 Pages 192411  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract We study the excitation of spin waves in scaled magnetic waveguides using the magnetoelastic effect. In uniformly magnetized systems, normal strains parallel or perpendicular to the magnetization direction do not lead to spin wave excitation since the magnetoelastic torque is zero. Using micromagnetic simulations, we show that the nonuniformity of the magnetization in submicron waveguides due to the effect of the demagnetizing field leads to the excitation of spin waves for oscillating normal strains both parallel and perpendicular to the magnetization. The excitation by biaxial normal in-plane strain was found to be much more efficient than that by uniaxial normal out-of-plane strain. For narrow waveguides with a width of 200 nm, the excitation efficiency of biaxial normal in-plane strain was comparable to that of shear strain. Published by AIP Publishing.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000414975500027 Publication Date 2017-11-10  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0003-6951; 1077-3118 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor (down) Times cited Open Access  
  Notes Approved no  
  Call Number UA @ admin @ c:irua:152599 Serial 8247  
Permanent link to this record
 

 
Author Shayeganfar, F.; Vasu, K.S.; Nair, R.R.; Peeters, F.M.; Neek-Amal, M. url  doi
openurl 
  Title Monolayer alkali and transition-metal monoxides : MgO, CaO, MnO, and NiO Type A1 Journal article
  Year 2017 Publication Physical review B Abbreviated Journal  
  Volume 95 Issue 14 Pages 144109  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract Two-dimensional crystals with strong interactions between layers has attracted increasing attention in recent years in a variety of fields. In particular, the growth of a single layer of oxide materials (e.g., MgO, CaO, NiO, and MnO) over metallic substrates were found to display different physical properties than their bulk. In this study, we report on the physical properties of a single layer of metallic oxide materials and compare their properties with their bulk and other two-dimensional (2D) crystals. We found that the planar structure of metallic monoxides are unstable whereas the buckled structures are thermodynamically stable. Also, the 2D-MnO and NiO exhibit different magnetic (ferromagnetic) and optical properties than their bulk, whereas band-gap energy and linear stiffness are found to be decreasing from NiO to MgO. Our findings provide insight into oxide thin-film technology applications.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000399792400001 Publication Date 2017-04-20  
  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 (down) Times cited 21 Open Access  
  Notes Approved no  
  Call Number UA @ admin @ c:irua:152654 Serial 8278  
Permanent link to this record
 

 
Author Stosic, D. file  openurl
  Title Numerical simulations of magnetic skyrmions in atomically-thin ferromagnetic films Type Doctoral thesis
  Year 2018 Publication Abbreviated Journal  
  Volume Issue Pages 153 p.  
  Keywords Doctoral thesis; Condensed Matter Theory (CMT)  
  Abstract Moore’s Law has driven the electronics industry for the past half century. However, the doubling of transistors about every two years is beginning to break down, owing to fundamental limits that arise as they approach the atomic length. As a result, the search for new pathways for electronics has become crucial. Among potential candidates, the discovery of magnetic textures known as skyrmions has attracted considerable interest and attention in spintronic technology, which relies on both the electron charge and its spin. The unusual topological and particle-like behavior launched skyrmions into the spotlight of scientific research. Topological protected stability, nanoscale size, and low driving currents needed to move them make skyrmions promising candidates for future consumer nanoelectronics. Recent advances in the field have provided all of the basic functions needed for carrying and processing information. In this thesis, we procure to advance the current understanding of skyrmion physics, and explore their potential to replace conventional electronics technology. First, the fundamental properties and lifetimes of racetrack skyrmions at room temperature are investigated. We discover that skyrmions can easily collapse at the boundary in laterally finite systems, and propose ways to improve their stability for constrained geometries. Then, pinning of single skyrmions on atomic defects of distinct origins are studied. We reveal that the preferred pinning positions depend on the skyrmion size and type of defect being considered, and discuss applications where control of skyrmions by defects is of particular interest. Next, we explore other magnetic configurations that can compete with skyrmions when considering new materials, and describe a previously unseen mechanism for collapse of skyrmions into cycloidal spin backgrounds. Finally, switching and interactions between skyrmions with distinct topologies are reported. We find that skyrmions transition to higher or lower topologies by absorbing a unit spin texture. The interactions between skyrmions of different topological charges can be attractive or repulsive, leading to the formation of arranged clusters. We conclude with a numerical library for simulating magnetic skyrmions in various scenarios.  
  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 (down) Times cited Open Access  
  Notes Approved no  
  Call Number UA @ admin @ c:irua:181142 Serial 8322  
Permanent link to this record
 

 
Author Menezes, R.M.; Sardella, E.; Cabral, L.R.E.; de Souza Silva, C.C. doi  openurl
  Title Self-assembled vortex crystals induced by inhomogeneous magnetic textures Type A1 Journal article
  Year 2019 Publication Journal of physics : condensed matter Abbreviated Journal  
  Volume 31 Issue 17 Pages 175402  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract We investigate the self-assembly of vortices in a type-II superconducting disk subjected to highly nonuniform confining potentials produced by inhomogeneous magnetic textures. Using a series of numerical experiments performed within the Ginzburg–Landau theory, we show that vortices can arrange spontaneously in highly nonuniform, defect-free crystals, reminiscent of conformal lattices, even though the strict conditions for the conformal crystal are not fulfilled. These results contradict continuum-limit theory, which predicts that the order of a nonuniform crystal is unavoidably frustrated by the presence of topological defects. By testing different cooling routes of the superconductor, we observed several different self-assembled configurations, each of which corresponding to one in a set of allowed conformal transformations, which depends on the magnetic and thermal histories of the system.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos Publication Date 2019-01-30  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0953-8984 ISBN Additional Links UA library record  
  Impact Factor (down) Times cited Open Access  
  Notes Approved no  
  Call Number UA @ admin @ c:irua:191094 Serial 8511  
Permanent link to this record
 

 
Author Milovanović, S.P.; Peeters, F.M. pdf  doi
openurl 
  Title Strained graphene structures : from valleytronics to pressure sensing Type P1 Proceeding
  Year 2018 Publication Nanostructured Materials For The Detection Of Cbrn Abbreviated Journal  
  Volume Issue Pages 3-17 T2 - NATO Advanced Research Workshop on Nanos  
  Keywords P1 Proceeding; Pharmacology. Therapy; Engineering sciences. Technology; Condensed Matter Theory (CMT)  
  Abstract Due to its strong bonds graphene can stretch up to 25% of its original size without breaking. Furthermore, mechanical deformations lead to the generation of pseudo-magnetic fields (PMF) that can exceed 300 T. The generated PMF has opposite direction for electrons originating from different valleys. We show that valley-polarized currents can be generated by local straining of multi-terminal graphene devices. The pseudo-magnetic field created by a Gaussian-like deformation allows electrons from only one valley to transmit and a current of electrons from a single valley is generated at the opposite side of the locally strained region. Furthermore, applying a pressure difference between the two sides of a graphene membrane causes it to bend/bulge resulting in a resistance change. We find that the resistance changes linearly with pressure for bubbles of small radius while the response becomes non-linear for bubbles that stretch almost to the edges of the sample. This is explained as due to the strong interference of propagating electronic modes inside the bubble. Our calculations show that high gauge factors can be obtained in this way which makes graphene a good candidate for pressure sensing.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000477758900001 Publication Date 2018-07-11  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 978-94-024-1306-9; 978-94-024-1304-5; 978-94-024-1303-8; 978-94-024-1303-8 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor (down) Times cited 6 Open Access  
  Notes Approved no  
  Call Number UA @ admin @ c:irua:161972 Serial 8583  
Permanent link to this record
 

 
Author de Araujo, J.L.B.; Munarin, F.F.; Farias, G.A.; Peeters, F.M.; Ferreira, W.P. url  doi
openurl 
  Title Structure and reentrant percolation in an inverse patchy colloidal system Type A1 Journal article
  Year 2017 Publication Physical Review E Abbreviated Journal  
  Volume 95 Issue 6 Pages 062606  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract Two-dimensional systems of inverse patchy colloids modeled as disks with a central charge and having their surface decorated with oppositely pointlike charged patches are investigated using molecular dynamics simulations. The self-assembly of the patchy colloids leads to diverse ground state configurations ranging from crystalline arrangements of monomers to linear clusters, ramified linear clusters and to percolated configurations. Two structural phase diagrams are constructed: (1) as a function of the net charge and area fraction, and (2) as a function of the net charge and the range of the pair interaction potential. An interesting reentrant percolation transition is obtained as a function of the net charge of the colloids. We identify distinct mechanisms that lead to the percolation transition.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000404545700005 Publication Date 2017-06-27  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor (down) Times cited 5 Open Access  
  Notes Approved no  
  Call Number UA @ admin @ c:irua:152628 Serial 8587  
Permanent link to this record
 

 
Author Sevik, C.; Çakir, D. doi  openurl
  Title Tailoring Storage Capacity and Ion Kinetics in Ti2CO2/Graphene Heterostructures by Functionalization of Graphene Type A1 Journal article
  Year 2019 Publication Physical review applied Abbreviated Journal  
  Volume 12 Issue 1 Pages 014001  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract Using first-principles calculations, we evaluate the electrochemical performance of heterostructures made up of Ti2CO2 and chemically modified graphene for Li batteries. We find that heteroatom doping and molecule intercalation have a significant impact on the storage capacity and Li migration barrier energies. While N and S doping do not improve the storage capacity, B doping together with molecule interaction make it possible to intercalate two layers of Li, which stick separately to the surface of Ti2CO2 and B-doped graphene. The calculated diffusion-barrier energies (E-diff), which are between 0.3 and 0.4 eV depending on Li concentration, are quite promising for fast charge and discharge rates. Besides, the predicted E-diff as much as 2 eV for the diffusion of the Li atom from the Ti2CO2 surface to the B-doped graphene surface significantly suppresses the interlayer Li migration, which diminishes the charge and discharge rates. The calculated volume and lattice parameter changes indicate that Ti2CO2/graphene hybrid structures exhibit cyclic stability against Li loading and unloading. Consequently, first-principles calculations we perform evidently highlight the favorable effect of molecular intercalation on the capacity improvement of ion batteries.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000473312000001 Publication Date 2019-07-01  
  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 (down) Times cited Open Access  
  Notes Approved no  
  Call Number UA @ admin @ c:irua:193755 Serial 8640  
Permanent link to this record
 

 
Author Mobaraki, A.; Sevik, C.; Yapicioglu, H.; Cakir, D.; Gulseren, O. doi  openurl
  Title Temperature-dependent phonon spectrum of transition metal dichalcogenides calculated from the spectral energy density: Lattice thermal conductivity as an application Type A1 Journal article
  Year 2019 Publication Physical review B Abbreviated Journal  
  Volume 100 Issue 3 Pages 035402  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract Predicting the mechanical and thermal properties of quasi-two-dimensional (2D) transition metal dichalco-genides (TMDs) is an essential task necessary for their implementation in device applications. Although rigorous density-functional-theory-based calculations are able to predict mechanical and electronic properties, mostly they are limited to zero temperature. Classical molecular dynamics facilitates the investigation of temperature-dependent properties, but its performance highly depends on the potential used for defining interactions between the atoms. In this study, we calculated temperature-dependent phonon properties of single-layer TMDs, namely, MoS2, MoSe2, WS2, and WSe2, by utilizing Stillinger-Weber-type potentials with optimized sets of parameters with respect to the first-principles results. The phonon lifetimes and contribution of each phonon mode in thermal conductivities in these monolayer crystals are systematically investigated by means of the spectralenergy-density method based on molecular dynamics simulations. The obtained results from this approach are in good agreement with previously available results from the Green-Kubo method. Moreover, detailed analysis of lattice thermal conductivity, including temperature-dependent mode decomposition through the entire Brillouin zone, shed more light on the thermal properties of these 2D crystals. The LA and TA acoustic branches contribute most to the lattice thermal conductivity, while ZA mode contribution is less because of the quadratic dispersion around the Brillouin zone center, particularly in MoSe2 due to the phonon anharmonicity, evident from the redshift, especially in optical modes, by increasing temperature. For all the considered 2D crystals, the phonon lifetime values are compelled by transition metal atoms, whereas the group velocity spectrum is dictated by chalcogen atoms. Overall, the lattice thermal conductivity is linearly proportional with inverse temperature.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000473536400003 Publication Date 2019-07-02  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2469-9969; 2469-9950 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor (down) Times cited Open Access  
  Notes Approved no  
  Call Number UA @ admin @ c:irua:193764 Serial 8645  
Permanent link to this record
 

 
Author Sarikurt, S.; Çakir, D.; Keceli, M.; Sevik, C. doi  openurl
  Title The influence of surface functionalization on thermal transport and thermoelectric properties of MXene monolayers Type A1 Journal article
  Year 2018 Publication Nanoscale Abbreviated Journal  
  Volume 10 Issue 18 Pages 8859-8868  
  Keywords A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)  
  Abstract The newest members of a two-dimensional material family, involving transition metal carbides and nitrides (called MXenes), have garnered increasing attention due to their tunable electronic and thermal properties depending on the chemical composition and functionalization. This flexibility can be exploited to fabricate efficient electrochemical energy storage (batteries) and energy conversion (thermoelectric) devices. In this study, we calculated the Seebeck coefficients and lattice thermal conductivity values of oxygen terminated M2CO2 (where M = Ti, Zr, Hf, Sc) monolayer MXene crystals in two different functionalization configurations (model-II (MD-II) and model-III (MD-III)), using density functional theory and Boltzmann transport theory. We estimated the thermoelectric figure-of-merit, zT, of these materials by two different approaches, as well. First of all, we found that the structural model (i.e. adsorption site of oxygen atom on the surface of MXene) has a paramount impact on the electronic and thermoelectric properties of MXene crystals, which can be exploited to engineer the thermoelectric properties of these materials. The lattice thermal conductivity kappa(l), Seebeck coefficient and zT values may vary by 40% depending on the structural model. The MD-III configuration always has the larger band gap, Seebeck coefficient and zT, and smaller kappa(l) as compared to the MD-II structure due to a larger band gap, highly flat valence band and reduced crystal symmetry in the former. The MD-III configuration of Ti2CO2 and Zr2CO2 has the lowest kappa(l) as compared to the same configuration of Hf2CO2 and Sc2CO2. Among all the considered structures, the MD-II configuration of Hf2CO2 has the highest kappa(l), and Ti2CO2 and Zr2CO2 in the MD-III configuration have the lowest kappa(l). For instance, while the band gap of the MD-II configuration of Ti2CO2 is 0.26 eV, it becomes 0.69 eV in MD-III. The zT(max) value may reach up to 1.1 depending on the structural model of MXene.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000432096400055 Publication Date 2018-04-06  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2040-3364; 2040-3372 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor (down) Times cited Open Access  
  Notes Approved no  
  Call Number UA @ admin @ c:irua:193788 Serial 8654  
Permanent link to this record
 

 
Author Xiao, Y. openurl 
  Title Theoretical study of the optoelectronic properties of new type 2DEG materials : multilayer graphene and monolayer MoS2 Type Doctoral thesis
  Year 2017 Publication Abbreviated Journal  
  Volume Issue Pages 144 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 (down) Times cited Open Access  
  Notes Approved no  
  Call Number UA @ admin @ c:irua:144948 Serial 8661  
Permanent link to this record
 

 
Author Kandemir, A.; Ozden, A.; Cagin, T.; Sevik, C. doi  openurl
  Title Thermal conductivity engineering of bulk and one-dimensional Si-Ge nanoarchitectures Type A1 Journal article
  Year 2017 Publication Science and technology of advanced materials Abbreviated Journal  
  Volume 18 Issue 1 Pages 187-196  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract Various theoretical and experimental methods are utilized to investigate the thermal conductivity of nanostructured materials; this is a critical parameter to increase performance of thermoelectric devices. Among these methods, equilibrium molecular dynamics (EMD) is an accurate technique to predict lattice thermal conductivity. In this study, by means of systematic EMD simulations, thermal conductivity of bulk Si-Ge structures (pristine, alloy and superlattice) and their nanostructured one dimensional forms with square and circular cross-section geometries (asymmetric and symmetric) are calculated for different crystallographic directions. A comprehensive temperature analysis is evaluated for selected structures as well. The results show that one-dimensional structures are superior candidates in terms of their low lattice thermal conductivity and thermal conductivity tunability by nanostructuring, such as by diameter modulation, interface roughness, periodicity and number of interfaces. We find that thermal conductivity decreases with smaller diameters or cross section areas. Furthermore, interface roughness decreases thermal conductivity with a profound impact. Moreover, we predicted that there is a specific periodicity that gives minimum thermal conductivity in symmetric superlattice structures. The decreasing thermal conductivity is due to the reducing phonon movement in the system due to the effect of the number of interfaces that determine regimes of ballistic and wave transport phenomena. In some nanostructures, such as nanowire superlattices, thermal conductivity of the Si/Ge system can be reduced to nearly twice that of an amorphous silicon thermal conductivity. Additionally, it is found that one crystal orientation, <100>, is better than the <111> crystal orientation in one-dimensional and bulk SiGe systems. Our results clearly point out the importance of lattice thermal conductivity engineering in bulk and nanostructures to produce high-performance thermoelectric materials.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000405949800001 Publication Date 2017-03-13  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1468-6996; 1878-5514 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor (down) Times cited Open Access  
  Notes Approved no  
  Call Number UA @ admin @ c:irua:193772 Serial 8662  
Permanent link to this record
 

 
Author Taghizadeh Sisakht, E. file  openurl
  Title Tight-binding investigation of the electronic properties of phosphorene and phosphorene nanoribbons Type Doctoral thesis
  Year 2019 Publication Abbreviated Journal  
  Volume Issue Pages 150 p.  
  Keywords Doctoral thesis; Condensed Matter Theory (CMT)  
  Abstract abstract not available  
  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 (down) Times cited Open Access  
  Notes Approved no  
  Call Number UA @ admin @ c:irua:166195 Serial 8670  
Permanent link to this record
 

 
Author Nakhaee, M. url  openurl
  Title Tight-binding model for two-dimensional materials Type Doctoral thesis
  Year 2020 Publication Abbreviated Journal  
  Volume Issue Pages 139 p.  
  Keywords Doctoral thesis; Condensed Matter Theory (CMT)  
  Abstract abstract not available  
  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 (down) Times cited Open Access  
  Notes Approved Most recent IF: NA  
  Call Number UA @ admin @ c:irua:166134 Serial 8671  
Permanent link to this record
 

 
Author Mobaraki, A.; Kandemir, A.; Yapicioglu, H.; Gulseren, O.; Sevik, C. doi  openurl
  Title Validation of inter-atomic potential for WS2 and WSe2 crystals through assessment of thermal transport properties Type A1 Journal article
  Year 2018 Publication Computational materials science Abbreviated Journal  
  Volume 144 Issue Pages 92-98  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract In recent years, transition metal dichalcogenides (TMDs) displaying astonishing properties are emerged as a new class of two-dimensional layered materials. The understanding and characterization of thermal transport in these materials are crucial for efficient engineering of 2D TMD materials for applications such as thermoelectric devices or overcoming general overheating issues. In this work, we obtain accurate Stillinger-Weber type empirical potential parameter sets for single-layer WS2 and WSe2 crystals by utilizing particle swarm optimization, a stochastic search algorithm. For both systems, our results are quite consistent with first-principles calculations in terms of bond distances, lattice parameters, elastic constants and vibrational properties. Using the generated potentials, we investigate the effect of temperature on phonon energies and phonon linewidth by employing spectral energy density analysis. We compare the calculated frequency shift with respect to temperature with corresponding experimental data, clearly demonstrating the accuracy of the generated inter-atomic potentials in this study. Also, we evaluate the lattice thermal conductivities of these materials by means of classical molecular dynamics simulations. The predicted thermal properties are in very good agreement with the ones calculated from first-principles. (C) 2017 Elsevier B.V. All rights reserved.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000424902300013 Publication Date 2017-12-16  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0927-0256 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor (down) Times cited Open Access  
  Notes Approved no  
  Call Number UA @ admin @ c:irua:193774 Serial 8729  
Permanent link to this record
 

 
Author da Costa, D.R.; Chaves, A.; Farias, G.A.; Peeters, F.M. pdf  doi
openurl 
  Title Valley filtering in graphene due to substrate-induced mass potential Type A1 Journal article
  Year 2017 Publication Journal of physics : condensed matter Abbreviated Journal  
  Volume 29 Issue 21 Pages 215502  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract The interaction of monolayer graphene with specific substrates may break its sublattice symmetry and results in unidirectional chiral states with opposite group velocities in the different Dirac cones (Zarenia et al 2012 Phys. Rev. B 86 085451). Taking advantage of this feature, we propose a valley filter based on a transversal mass kink for low energy electrons in graphene, which is obtained by assuming a defect region in the substrate that provides a change in the sign of the substrate-induced mass and thus creates a non-biased channel, perpendicular to the kink, for electron motion. By solving the time-dependent Schrodinger equation for the tight-binding Hamiltonian, we investigate the time evolution of a Gaussian wave packet propagating through such a system and obtain the transport properties of this graphene-based substrate-induced quantum point contact. Our results demonstrate that efficient valley filtering can be obtained, provided: (i) the electron energy is sufficiently low, i.e. with electrons belonging mostly to the lowest sub-band of the channel, and (ii) the channel length (width) is sufficiently long (narrow). Moreover, even though the transmission probabilities for each valley are significantly affected by impurities and defects in the channel region, the valley polarization in this system is shown to be robust against their presence.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000400092700002 Publication Date 2017-04-24  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0953-8984 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor (down) Times cited 15 Open Access  
  Notes Approved no  
  Call Number UA @ admin @ c:irua:152636 Serial 8730  
Permanent link to this record
 

 
Author Kenawy, A.; Magnus, W.; Milošević, M.V.; Sorée, B. doi  openurl
  Title Voltage-controlled superconducting magnetic memory Type A1 Journal article
  Year 2019 Publication AIP advances T2 – 64th Annual Conference on Magnetism and Magnetic Materials (MMM), NOV 04-08, 2019, Las Vegas, NV Abbreviated Journal  
  Volume 9 Issue 12 Pages 125223  
  Keywords A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)  
  Abstract Over the past few decades, superconducting circuits have been used to realize various novel electronic devices such as quantum bits, SQUIDs, parametric amplifiers, etc. One domain, however, where superconducting circuits fall short is information storage. Superconducting memories are based on the quantization of magnetic flux in superconducting loops. Standard implementations store information as magnetic flux quanta in a superconducting loop interrupted by two Josephson junctions (i.e., a SQUID). However, due to the large inductance required, the size of the SQUID loop cannot be scaled below several micrometers, resulting in low-density memory chips. Here, we propose a scalable memory consisting of a voltage-biased superconducting ring threaded by a half-quantum flux bias. By numerically solving the time-dependent Ginzburg-Landau equations, we show that applying a time-dependent bias voltage in the microwave range constitutes a writing mechanism to change the number of stored flux quanta within the ring. Since the proposed device does not require a large loop inductance, it can be scaled down, enabling a high-density memory technology. (C) 2019 Author(s).  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000515525300002 Publication Date 2019-12-20  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2158-3226 ISBN Additional Links UA library record; WoS full record  
  Impact Factor (down) Times cited Open Access  
  Notes Approved no  
  Call Number UA @ admin @ c:irua:167551 Serial 8740  
Permanent link to this record
 

 
Author Leenaerts, O.; Partoens, B.; Peeters, F.M.; Volodin, A.; van Haesendonck, C. pdf  doi
openurl 
  Title The work function of few-layer graphene Type A1 Journal article
  Year 2017 Publication Journal of physics : condensed matter Abbreviated Journal  
  Volume 29 Issue 3 Pages 035003  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract A theoretical and experimental study of the work function of few-layer graphene is reported. The influence of the number of layers on the work function is investigated in the presence of a substrate, a molecular dipole layer, and combinations of the two. The work function of few-layer graphene is almost independent of the number of layers with only a difference between monolayer and multilayer graphene of about 60 meV. In the presence of a charge-donating substrate the charge distribution is found to decay exponentially away from the substrate and this is directly reflected in the work function of few-layer graphene. A dipole layer changes the work function only when placed in between the substrate and few-layer graphene through a change of the charge transfer between the two.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000425250600002 Publication Date 2016-11-16  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0953-8984 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor (down) Times cited 61 Open Access  
  Notes Approved no  
  Call Number UA @ admin @ c:irua:164938 Serial 8760  
Permanent link to this record
 

 
Author Espinosa, I.M.P.; Karaaslan, Y.; Sevik, C.; Martini, A. url  doi
openurl 
  Title Atomistic model of the anisotropic response of ortho-Mo₂C to indentation Type A1 Journal article
  Year 2023 Publication AIP advances Abbreviated Journal  
  Volume 13 Issue 6 Pages 065125-65127  
  Keywords A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)  
  Abstract Molybdenum carbide has various applications for which studying the material using classical molecular dynamics simulations would be valuable. Here, we develop an empirical potential within the Tersoff formalism using particle swarm optimization for the orthorhombic phase of Mo2C. The developed potential is shown to predict lattice constants, elastic properties, and equation of state results that are consistent with current and previously reported results from experiments and first principles calculations. We demonstrate the potential with simulations of indentation using multiple indenter sizes that load and unload in three different directions relative to the crystallographic lattice of orthorhombic Mo2C. Direction-dependent force-displacement trends are analyzed and explained in terms of the spatial distributions of stress and strain within the material during indentation. This study reveals the anisotropic elasticity of orthorhombic Mo2C and, more generally, provides researchers with a new empirical potential that can be used to explore the properties and behavior of the material going forward.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 001016472500005 Publication Date 2023-06-23  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2158-3226 ISBN Additional Links UA library record; WoS full record  
  Impact Factor (down) Times cited Open Access OpenAccess  
  Notes Approved Most recent IF: NA  
  Call Number UA @ admin @ c:irua:198333 Serial 8834  
Permanent link to this record
 

 
Author Vizarim, N.P. url  openurl
  Title Dynamic behavior of Skyrmions under the influence of periodic pinning in chiral magnetic infinite thin films Type Doctoral thesis
  Year 2023 Publication Abbreviated Journal  
  Volume Issue Pages 212 p.  
  Keywords Doctoral thesis; Condensed Matter Theory (CMT)  
  Abstract The miniaturization of transistors for application in new processors and logic devices poses a significant challenge in the field of materials. Spintronics, which relies on controlled movement of magnetic nanostructures, offers a promising solution. Among the candidates, magnetic skyrmions are considered one of the most promising. These chiral spin structures, characterized by topological protection and enhanced stability compared to vortices or magnetic bubbles, have been extensively studied. To advance in the control of skyrmion motion, essential for practical applications, we investigated their dynamic behavior in a two-dimensional chiral magnet at zero temperature. Our study focused on the influence of periodic arrays of pinning centers. The simulations considered skyrmions as point-like particles considering the following interactions: skyrmion-skyrmion interactions, interactions with pinning center arrays, a current of polarized spins, and the Magnus force. We conducted calculations for scenarios involving a single skyrmion as well as different skyrmion density values in the material. The aim was to explore possibilities for controlled skyrmion motion, investigate different dynamic regimes, and examine collective effects. The results demonstrate that by adjusting the size, strength, and density of the pinning centers, we can effectively control the motion of individual skyrmions and manage the flow of multiple skyrmions. Furthermore, we discovered that periodic arrays of pinning centers can facilitate topological selection when different species of skyrmions with distinct Magnus components are present. Employing alternating currents, we observed the significant role of the ratchet effect in the skyrmion dynamics. By fine-tuning the amplitudes of the alternating currents, we achieved direct and controlled motion of skyrmions in specific directions. These findings hold potential for advancing our understanding of skyrmion dynamics and can inspire future technological applications involving these quasi-particles. Overall, we anticipate that our results will be valuable to the scientific community, contributing to a deeper comprehension of skyrmion dynamics and paving the way for future technological applications.  
  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 (down) Times cited Open Access  
  Notes Approved Most recent IF: NA  
  Call Number UA @ admin @ c:irua:198101 Serial 8852  
Permanent link to this record
 

 
Author Hassani, H. url  openurl
  Title First-principles study of polarons in WO₃ Type Doctoral thesis
  Year 2023 Publication Abbreviated Journal  
  Volume Issue Pages 181 p.  
  Keywords Doctoral thesis; Condensed Matter Theory (CMT)  
  Abstract Polarons are quasiparticles emerging in materials from the interaction of extra charge carriers with the surrounding atomic lattice. They appear in a wide va- riety of compounds and can have a profound impact on their properties, making the concept of a polaron a central and ubiquitous topic in material science. Al- though the concept is known for about 75 years, the origin of polarons is not yet fully elucidated. This thesis focuses on WO 3 as a well-known prototypical system for studying polarons, which inherent polaronic nature is linked to its remark- able electrical and chromic properties. The primary objective of this research is to provide a comprehensive atomistic description and understanding of polaron formation in WO 3 using first-principles density functional theory (DFT) calcula- tions. Additionally, the investigation explores the interactions between polarons and the possibility of bipolaron formation. Following a systematic strategy, we first extensively analyze the dielectric and lattice dynamical properties of WO 3 in both the room-temperature P 2 1 /n and ground-state P 2 1 /c phases. Our specific focus is on characterizing the zone-center phonons, which serve as the founda- tion for identifying the phonon modes involved in the polaron formation and charge localization process. Subsequently, we examine the impact of structural distortions on the electronic structure of WO 3 to elucidate the interplay between structural distortions and electronic properties, thereby laying the groundwork for understanding electron-phonon couplings. By incorporating these critical fac- tors, we address our primary research goals. The most common explanation for the polaron formation is associated with the electrostatic screening of the extra charge by the polarizable lattice. Here, we show that, even in ionic crystals, this is not necessarily the case. We demonstrate that polarons in this compound arise primarily from non-polar atomic distortions. We then unveil that this unexpected behavior originates from the undoing of distortive atomic motions, which lowers the bandgap. As such, we coin the name of anti-distortive polaron and validate its appearance through a simple quantum-dot model, in which charge localization is the result of balancing structural, electronic, and confinement energy costs. Then, we also study the polaron-polaron interaction and present the formation of the antiferromagnetic W 4+ bipolaronic state with relatively large formation energy. Our analysis of the W 4+ bipolaronic distortions on the global structure reveals the same behavior as in experiments where the highly distorted monoclinic phase transforms into a tetragonal phase as a function of doping. Additionally, leveraging our previous findings on asymmetric polaronic distortion and examin- ing different merging orientations, we stabilize the antiferromagnetic W 5+ -W 5+ bipolaronic state with an energy lower than the W 4+ state. This thesis clari- fies the formation of unusual medium-size 2D polarons and bipolarons in WO3,which might be relevant to the whole family of ABO 3 perovskites, to which WO 3 is closely related. The simplicity of the concept provides also obvious guidelines for tracking similar behavior in other families of compounds.  
  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 (down) Times cited Open Access  
  Notes Approved Most recent IF: NA  
  Call Number UA @ admin @ c:irua:198169 Serial 8868  
Permanent link to this record
 

 
Author Blundo, E.; Faria, P.E., Jr.; Surrente, A.; Pettinari, G.; Prosnikov, M.A.; Olkowska-Pucko, K.; Zollner, K.; Wozniak, T.; Chaves, A.; Kazimierczuk, T.; Felici, M.; Babinski, A.; Molas, M.R.; Christianen, P.C.M.; Fabian, J.; Polimeni, A. url  doi
openurl 
  Title Strain-Induced Exciton Hybridization in WS2 Monolayers Unveiled by Zeeman-Splitting Measurements Type A1 Journal article
  Year 2022 Publication Physical review letters Abbreviated Journal  
  Volume 129 Issue 6 Pages 067402  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract Mechanical deformations and ensuing strain are routinely exploited to tune the band gap energy and to enhance the functionalities of two-dimensional crystals. In this Letter, we show that strain leads also to a strong modification of the exciton magnetic moment in WS2 monolayers. Zeeman-splitting measurements under magnetic fields up to 28.5 T were performed on single, one-layer-thick WS2 microbubbles. The strain of the bubbles causes a hybridization of k-space direct and indirect excitons resulting in a sizable decrease in the modulus of they factor of the ground-state exciton. These findings indicate that strain may have major effects on the way the valley number of excitons can be used to process binary information in two-dimensional crystals.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000842367600007 Publication Date 2022-08-04  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0031-9007; 1079-7114 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor (down) Times cited Open Access OpenAccess  
  Notes Approved no  
  Call Number UA @ admin @ c:irua:198538 Serial 8936  
Permanent link to this record
 

 
Author Hasnat Rubel, A. file  openurl
  Title Theoretical characterization and optimization of nano-engineered superconducting scanning probe tip Type Doctoral thesis
  Year 2023 Publication Abbreviated Journal  
  Volume Issue Pages viii, 145 p.  
  Keywords Doctoral thesis; Engineering sciences. Technology; Condensed Matter Theory (CMT)  
  Abstract Using state-of-the-art simulation methods, we optimized the performance of nanoscale superconducting scanning probe tips for advanced spatial imaging of magnetic fields. The systematic studies of the tips’ static properties as a function of the tilted magnetic field, geometric parameters, and material parameters were carried out. The sensitivity of different superconducting quantum interference devices (SQUIDs) to the magnetic field emanating from the magnetic nanoparticle, where the location of a magnetic nanoparticle is considered below the primary loop's center, was examined as a function of the primary and secondary loop dimensions. The main objective of the research was to characterize and optimize the performance of a nano-sized SQUID-on-tip (SOT) device. Optimal SOT sensitivity was sought, for different loop sizes, arm linewidth, and lead dimensions. Moreover, we revealed that a constriction in the loop arms of the SOT can substantially improve the sensitivity of the device. Finally, the properties of the theta-SOT device were examined in the presence of in-plane and out-of-plane magnetic field components, enabling nanoscale imaging of 3D distributions of the magnetic field. Altogether, the obtained results deliver an engineering solution for the optimum performance of the SOT device in desired conditions.  
  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 (down) Times cited Open Access  
  Notes Approved Most recent IF: NA  
  Call Number UA @ admin @ c:irua:199494 Serial 8942  
Permanent link to this record
 

 
Author Reyntjens, P.; Van de Put, M.; Vandenberghe, W.G.; Sorée, B. pdf  doi
openurl 
  Title Ultrascaled graphene-capped interconnects : a quantum mechanical study Type P1 Proceeding
  Year 2023 Publication Proceedings of the IEEE ... International Interconnect Technology Conference T2 – IEEE International Interconnect Technology Conference (IITC) / IEEE, Materials for Advanced Metallization Conference (MAM), MAY 22-25, 2023, Dresden, Germany Abbreviated Journal  
  Volume Issue Pages 1-3  
  Keywords P1 Proceeding; Condensed Matter Theory (CMT)  
  Abstract In this theoretical study, we assess the impact of a graphene capping layer on the resistivity of defective, extremely scaled interconnects. We investigate the effect of graphene capping on the electronic transport in ultrascaled interconnects, in the presence of grain boundary defects in the metal layer. We compare the results obtained using our quantum mechanical model to a simple parallel-conductor model and find that the parallel-conductor model does not capture the effect of the graphene cap correctly. At 0.5 nm metal thickness, the parallel-conductor model underestimates the conductivity by 3.0% to 4.0% for single-sided and double sided graphene capping, respectively.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 001027381700006 Publication Date 2023-06-24  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 979-83-503-1097-9 ISBN Additional Links UA library record; WoS full record  
  Impact Factor (down) Times cited Open Access Not_Open_Access  
  Notes Approved Most recent IF: NA  
  Call Number UA @ admin @ c:irua:198343 Serial 8949  
Permanent link to this record
 

 
Author Jorissen, B.; Covaci, L.; Partoens, B. url  doi
openurl 
  Title Comparative analysis of tight-binding models for transition metal dichalcogenides Type A1 Journal article
  Year 2024 Publication SciPost physics core Abbreviated Journal  
  Volume 7 Issue 1 Pages 004-30  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)  
  Abstract We provide a comprehensive analysis of the prominent tight-binding (TB) models for transition metal dichalcogenides (TMDs) available in the literature. We inspect the construction of these TB models, discuss their parameterization used and conduct a thorough comparison of their effectiveness in capturing important electronic properties. Based on these insights, we propose a novel TB model for TMDs designed for enhanced computational efficiency. Utilizing MoS2 as a representative case, we explain why specific models offer a more accurate description. Our primary aim is to assist researchers in choosing the most appropriate TB model for their calculations on TMDs.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 001170769300001 Publication Date 2024-02-06  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor (down) Times cited Open Access Not_Open_Access  
  Notes Approved Most recent IF: NA  
  Call Number UA @ admin @ c:irua:202983 Serial 9012  
Permanent link to this record
 

 
Author McLachlan, G.; Majdak, P.; Reijniers, J.; Mihocic, M.; Peremans, H. url  doi
openurl 
  Title Dynamic spectral cues do not affect human sound localization during small head movements Type A1 Journal article
  Year 2023 Publication Frontiers in neuroscience Abbreviated Journal  
  Volume 17 Issue Pages 1027827-10  
  Keywords A1 Journal article; Psychology; Condensed Matter Theory (CMT); Engineering Management (ENM)  
  Abstract Natural listening involves a constant deployment of small head movement. Spatial listening is facilitated by head movements, especially when resolving front-back confusions, an otherwise common issue during sound localization under head-still conditions. The present study investigated which acoustic cues are utilized by human listeners to localize sounds using small head movements (below ±10° around the center). Seven normal-hearing subjects participated in a sound localization experiment in a virtual reality environment. Four acoustic cue stimulus conditions were presented (full spectrum, flattened spectrum, frozen spectrum, free-field) under three movement conditions (no movement, head rotations over the yaw axis and over the pitch axis). Localization performance was assessed using three metrics: lateral and polar precision error and front-back confusion rate. Analysis through mixed-effects models showed that even small yaw rotations provide a remarkable decrease in front-back confusion rate, whereas pitch rotations did not show much of an effect. Furthermore, MSS cues improved localization performance even in the presence of dITD cues. However, performance was similar between stimuli with and without dMSS cues. This indicates that human listeners utilize the MSS cues before the head moves, but do not rely on dMSS cues to localize sounds when utilizing small head movements.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000938567400001 Publication Date 2023-02-03  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1662-4548; 1662-453x ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor (down) Times cited Open Access  
  Notes Approved Most recent IF: NA  
  Call Number UA @ admin @ c:irua:194507 Serial 9025  
Permanent link to this record
 

 
Author Rakesh Roshan, S.C.; Yedukondalu, N.; Pandey, T.; Kunduru, L.; Muthaiah, R.; Rajaboina, R.K.; Ehm, L.; Parise, J.B. pdf  doi
openurl 
  Title Effect of atomic mass contrast on lattice thermal conductivity : a case study for alkali halides and alkaline-earth chalcogenides Type A1 Journal article
  Year 2023 Publication ACS applied electronic materials Abbreviated Journal  
  Volume 5 Issue 11 Pages 5852-5863  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract Lattice thermal conductivity (kappa(L)) is of great scientific interest for the development of efficient energy conversion technologies. Therefore, microscopic understanding of phonon transport is critically important for designing functional materials. In our previous study (Roshan et al., ACS Applied Energy Mater. 2021, 5, 882-896), anomalous kappa(L) trends were predicted for rocksalt alkaline-earth chalcogenides (AECs). In the present work, we extended it to alkali halides (AHs) and conducted a thorough investigation to explore the role of atomic mass contrast on lattice dynamics and phonon transport properties of 36 binary compounds (20 AHs + 16 AECs). The calculated spectral and cumulative kappa(L) reveal that low-lying optical phonon modes significantly boost kappa(L) alongside acoustic phonons in materials where the atomic mass ratio approaches unity and cophonocity nears zero. Phonon scattering rates are relatively low for materials with a mass ratio close to one, and the corresponding phonon lifetimes are higher, which enhances kappa(L). Phonon lifetimes play a critical role, outweighing phonon group velocities, in determining the anomalous trends in kappa(L) for both AHs and AECs. To further explore the role of atomic mass contrast in kappa(L), the effect of tensile lattice strain on phonon transport has also been investigated. Under tensile strain, both group velocities and phonon lifetimes decrease in the low frequency range, leading to a decrease in kappa(L). This work provides insights on how atomic mass contrast can tune the contribution of optical phonons to kappa(L) and its implications on scattering rates by either enhancing or suppressing kappa(L). These insights would aid in the selection of elements for designing new functional materials with and without atomic mass contrast to achieve relatively high and low kappa(L) values, respectively.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 001096792500001 Publication Date 2023-10-26  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2637-6113 ISBN Additional Links UA library record; WoS full record  
  Impact Factor (down) Times cited Open Access  
  Notes Approved Most recent IF: NA  
  Call Number UA @ admin @ c:irua:201198 Serial 9026  
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