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	Author	Bekaert, J.; Bringmans, L.; Milošević, M.V.
	Title	Ginzburg-Landau surface energy of multiband superconductors : derivation and application to selected systems			Type	A1 Journal article
	Year	2023	Publication	Journal of physics : condensed matter	Abbreviated Journal
	Volume	35	Issue	32	Pages	325602-325610
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	We determine the energy of an interface between a multiband superconducting and a normal half-space, in presence of an applied magnetic field, based on a multiband Ginzburg-Landau (GL) approach. We obtain that the multiband surface energy is fully determined by the critical temperature, electronic densities of states, and superconducting gap functions associated with the different band condensates. This furthermore yields an expression for the thermodynamic critical magnetic field, in presence of an arbitrary number of contributing bands. Subsequently, we investigate the sign of the surface energy as a function of material parameters, through numerical solution of the GL equations. Here, we consider two distinct cases: (i) standard multiband superconductors with attractive interactions, and (ii) a three-band superconductor with a chiral ground state with phase frustration, arising from repulsive interband interactions. Furthermore, we apply this approach to several prime examples of multiband superconductors, such as metallic hydrogen and MgB2, based on microscopic parameters obtained from first-principles calculations.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000986281900001	Publication Date	2023-05-03
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0953-8984	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	2.7	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 2.7; 2023 IF: 2.649
	Call Number	UA @ admin @ c:irua:196664			Serial	8875
Permanent link to this record



	Author	Foltyn, M.; Norowski, K.; Wyszynski, M.J.; De Arruda, A.S.; Milošević, M.V.; Zgirski, M.
	Title	Probing confined vortices with a superconducting nanobridge			Type	A1 Journal article
	Year	2023	Publication	Physical review applied	Abbreviated Journal
	Volume	19	Issue	4	Pages	044073-12
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	We realize a superconducting nanodevice in which vortex traps in the form of an aluminum square are integrated with a Dayem nanobridge. We perform field cooling of the traps arriving to different vortex configurations, dependent on the applied magnetic field, to demonstrate that the switching current of the bridge is highly sensitive to the presence and location of vortices in the trap. Our measurements exhibit unprecedented precision and ability to detect the first and successive vortex entries into all fabricated traps, from few hundred nm to 2 mu m in size. The experimental results are corroborated by Ginzburg-Landau simulations, which reveal the subtle yet crucial changes in the density of the superconducting condensate in the vicinity of the bridge with every additional vortex entry and relocation inside the trap. An ease of integration and simplicity make our design a convenient platform for studying dynamics of vortices in strongly confining geometries, involving a promise to manipulate vortex states electronically with simultaneous in situ control and monitoring.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000980861100007	Publication Date	2023-04-24
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2331-7019	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	4.6	Times cited		Open Access	Not_Open_Access
	Notes				Approved	Most recent IF: 4.6; 2023 IF: 4.808
	Call Number	UA @ admin @ c:irua:197356			Serial	8918
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	Author	Sevik, C.; Bekaert, J.; Milošević, M.V.
	Title	Superconductivity in functionalized niobium-carbide MXenes			Type	A1 Journal article
	Year	2023	Publication	Nanoscale	Abbreviated Journal
	Volume	15	Issue	19	Pages	8792-8799
	Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
	Abstract	We detail the effects of Cl and S functionalization on the superconducting properties of layered (bulk) and monolayer niobium carbide (Nb2C) MXene crystals, based on first-principles calculations combined with Eliashberg theory. For bulk layered Nb2CCl2, the calculated superconducting transition temperature (T-c) is in very good agreement with the recently measured value of 6 K. We show that T-c is enhanced to 10 K for monolayer Nb2CCl2, due to an increase in the density of states at the Fermi level, and the corresponding electron-phonon coupling. We further demonstrate feasible gate- and strain-induced enhancements of T-c for both bulk-layered and monolayer Nb2CCl2 crystals, resulting in T-c values of around 38 K. In the S-functionalized Nb2CCl2 crystals, our calculations reveal the importance of phonon softening in understanding their superconducting properties. Finally, we predict that Nb3C2S2 in bulk-layered and monolayer forms is also superconducting, with a T-c of around 28 K. Considering that Nb2C is not superconducting in pristine form, our findings promote functionalization as a pathway towards robust superconductivity in MXenes.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000976973900001	Publication Date	2023-04-11
	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	6.7	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 6.7; 2023 IF: 7.367
	Call Number	UA @ admin @ c:irua:196711			Serial	8938
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	Author	Soenen, M.; Milošević, M.V.
	Title	Tunable magnon topology in monolayer CrI₃ under external stimuli			Type	A1 Journal article
	Year	2023	Publication	Physical review materials	Abbreviated Journal
	Volume	7	Issue	8	Pages	084402-84409
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Two-dimensional (2D) honeycomb ferromagnets, such as monolayer chromium trihalides, are predicted to behave as topological magnon insulators, characterized by an insulating bulk and topologically protected edge states, giving rise to a thermal magnon Hall effect. Here we report the behavior of the topological magnons in monolayer CrI3 under external stimuli, including biaxial and uniaxial strain, electric gating, as well as in-plane and out-of-plane magnetic field, revealing that one can thereby tailor the magnetic states as well as the size and the topology of the magnonic bandgap. These findings broaden the perspective of using 2D magnetic materials to design topological magnonic devices.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	001052941600003	Publication Date	2023-08-08
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2475-9953	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	3.4	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 3.4; 2023 IF: NA
	Call Number	UA @ admin @ c:irua:199201			Serial	8947
Permanent link to this record



	Author	Linard, F.J.A.; Moura, V.N.; Covaci, L.; Milošević, M.V.; Chaves, A.
	Title	Wave-packet scattering at a normal-superconductor interface in two-dimensional materials : a generalized theoretical approach			Type	A1 Journal article
	Year	2023	Publication	Physical review B	Abbreviated Journal
	Volume	107	Issue	16	Pages	165306-165309
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
	Abstract	A wave-packet time evolution method, based on the split-operator technique, is developed to investigate the scattering of quasiparticles at a normal-superconductor interface of arbitrary profile and shape. As a practical application, we consider a system where low-energy electrons can be described as Dirac particles, which is the case for most two-dimensional materials, such as graphene and transition-metal dichalcogenides. However, the method is easily adapted for other cases such as electrons in few-layer black phosphorus or any Schrodinger quasiparticles within the effective mass approximation in semiconductors. We employ the method to revisit Andreev reflection in mono-, bi-, and trilayer graphene, where specular-and retro-reflection cases are observed for electrons scattered by a steplike superconducting region. The effect of opening a zero-gap channel across the superconducting region on the electron and hole scattering is also addressed, as an example of the versatility of the technique proposed here.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000974675700006	Publication Date	2023-04-14
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2469-9969; 2469-9950	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.7	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 3.7; 2023 IF: 3.836
	Call Number	UA @ admin @ c:irua:196709			Serial	8954
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	Author	Duran, T.A.; Šabani, D.; Milošević, M.V.; Sahin, H.
	Title	Experimental and theoretical investigation of synthesis and properties of dodecanethiol-functionalized MoS₂			Type	A1 Journal article
	Year	2023	Publication	Physical chemistry, chemical physics	Abbreviated Journal
	Volume	25	Issue	40	Pages	27141-27150
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Herein, we investigate the DDT (1-dodecanethiol) functionalization of exfoliated MoS2 by using experimental and theoretical tools. For the functionalization of MoS2, DDT treatment was incorporated into the conventional NMP (N-methyl pyrrolidone) exfoliation procedure. Afterward, it has been demonstrated that the functionalization process is successful through optical, morphological and theoretical analysis. The D, G and 2LA peaks seen in the Raman spectrum of exfoliated NMP-MoS2 particles, indicate the formation of graphitic species on MoS2 sheets. In addition, as the DDT ratio increases, the vacant sites on MoS2 sheets diminish. Moreover, at an optimized ratio of DDT-NMP, the maximum number of graphitic quantum dots (GQDs) is observed on MoS2 nanosheets. Specifically, the STEM and AFM data confirm that GQDs reside on the MoS2 nano-sheets and also that the particle size of the DDT-MoS2 is mostly fixed, while the NMP-MoS2 show many smaller and distributed sizes. The comparison of PL intensities of the NMP-MoS2 and DDT-MoS2 samples states a 10-fold increment is visible, and a 60-fold increment in NIR region photoluminescent properties. Moreover, our results lay out understanding and perceptions on the surface and edge chemistry of exfoliated MoS2 and open up more opportunities for MoS2 and GQD particles with broader applications.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	001076998800001	Publication Date	2023-09-29
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1463-9076; 1463-9084	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	3.3	Times cited		Open Access
	Notes				Approved	Most recent IF: 3.3; 2023 IF: 4.123
	Call Number	UA @ admin @ c:irua:200284			Serial	9033
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	Author	Dong, H.M.; Liang, H.P.; Tao, Z.H.; Duan, Y.F.; Milošević, M.V.; Chang, K.
	Title	Interface thermal conductivities induced by van der Waals interactions			Type	A1 Journal article
	Year	2024	Publication	Physical chemistry, chemical physics	Abbreviated Journal
	Volume	26	Issue	5	Pages	4047-4051
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The interface heat transfer of two layers induced by van der Waals (vdW) contacts is theoretically investigated, based on first-principles calculations at low temperatures. The results suggest that out-of-plane acoustic phonons with low frequencies dominate the interface thermal transport due to the vdW interaction. The interface thermal conductivity is proportional to the cubic of temperature at very low temperatures, but becomes linearly proportional to temperature as temperature increases. We show that manipulating the strain alters vdW coupling, leading to increased interfacial thermal conductivity at the interface. Our findings provide valuable insights into the interface heat transport in vdW heterostructures and support further design and optimization of electronic and optoelectronic nanodevices based on vdW contacts. The heat transfer induced by van der Waals contacts is dominated by ZA phonons. The interface thermal conductivity is proportional to the cubic of temperature, but becomes linearly proportional to temperature as temperature increases.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	001142323400001	Publication Date	2024-01-09
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1463-9076; 1463-9084	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	3.3	Times cited		Open Access	Not_Open_Access
	Notes				Approved	Most recent IF: 3.3; 2024 IF: 4.123
	Call Number	UA @ admin @ c:irua:202795			Serial	9050
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	Author	Xiang, F.; Gupta, A.; Chaves, A.; Krix, Z.E.; Watanabe, K.; Taniguchi, T.; Fuhrer, M.S.; Peeters, F.M.; Neilson, D.; Milošević, M.V.; Hamilton, A.R.
	Title	Intra-zero-energy Landau level crossings in bilayer graphene at high electric fields			Type	A1 Journal article
	Year	2023	Publication	Nano letters	Abbreviated Journal
	Volume	23	Issue	21	Pages	9683-9689
	Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
	Abstract	The highly tunable band structure of the zero-energy Landau level (zLL) of bilayer graphene makes it an ideal platform for engineering novel quantum states. However, the zero-energy Landau level at high electric fields has remained largely unexplored. Here we present magnetotransport measurements of bilayer graphene in high transverse electric fields. We observe previously undetected Landau level crossings at filling factors nu = -2, 1, and 3 at high electric fields. These crossings provide constraints for theoretical models of the zero-energy Landau level and show that the orbital, valley, and spin character of the quantum Hall states at high electric fields is very different from low electric fields. At high E, new transitions between states at nu = -2 with different orbital and spin polarization can be controlled by the gate bias, while the transitions between nu = 0 -> 1 and nu = 2 -> 3 show anomalous behavior.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	001102148900001	Publication Date	2023-10-26
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1530-6984	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	10.8	Times cited	1	Open Access
	Notes				Approved	Most recent IF: 10.8; 2023 IF: 12.712
	Call Number	UA @ admin @ c:irua:201200			Serial	9052
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	Author	Linek, J.; Wyszynski, M.; Müller, B.; Korinski, D.; Milošević, M.V.; Kleiner, R.; Koelle, D.
	Title	On the coupling of magnetic moments to superconducting quantum interference devices			Type	A1 Journal article
	Year	2024	Publication	Superconductor science and technology	Abbreviated Journal
	Volume	37	Issue	2	Pages	025010-25012
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	We investigate the coupling factor phi( mu) that quantifies the magnetic flux phi per magnetic moment mu of a point-like magnetic dipole that couples to a superconducting quantum interference device (SQUID). Representing the dipole by a tiny current-carrying (Amperian) loop, the reciprocity of mutual inductances of SQUID and Amperian loop provides an elegant way of calculating phi(mu)(r,e(mu)) vs. position r and orientation e(mu) of the dipole anywhere in space from the magnetic field B-J(r) produced by a supercurrent circulating in the SQUID loop. We use numerical simulations based on London and Ginzburg-Landau theory to calculate phi (mu) from the supercurrent density distributions in various superconducting loop geometries. We treat the far-field regime ( r greater than or similar to a= inner size of the SQUID loop) with the dipole placed on (oriented along) the symmetry axis of circular or square shaped loops. We compare expressions for phi (mu) from simple filamentary loop models with simulation results for loops with finite width w (outer size A > alpha), thickness d and London penetration depth lambda(L )and show that for thin ( d << alpha ) and narrow (w < alpha) loops the introduction of an effective loop size a(eff) in the filamentary loop-model expressions results in good agreement with simulations. For a dipole placed right in the center of the loop, simulations provide an expression phi(mu)(a,A,d,lambda(L)) that covers a wide parameter range. In the near-field regime (dipole centered at small distance z above one SQUID arm) only coupling to a single strip representing the SQUID arm has to be considered. For this case, we compare simulations with an analytical expression derived for a homogeneous current density distribution, which yields excellent agreement for lambda(L)>w,d . Moreover, we analyze the improvement of phi(mu) provided by the introduction of a narrow constriction in the SQUID arm below the magnetic dipole.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	001145725500001	Publication Date	2024-01-04
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0953-2048	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	3.6	Times cited		Open Access	Not_Open_Access
	Notes				Approved	Most recent IF: 3.6; 2024 IF: 2.878
	Call Number	UA @ admin @ c:irua:202759			Serial	9067
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	Author	Santos-Castro, G.; Pandey, T.; Bruno, C.H.V.; Santos Caetano, E.W.; Milošević, M.V.; Chaves, A.; Freire, V.N.
	Title	Silicon and germanium adamantane and diamantane monolayers as two-dimensional anisotropic direct-gap semiconductors			Type	A1 Journal article
	Year	2023	Publication	Physical review B	Abbreviated Journal
	Volume	108	Issue	3	Pages	035302-35310
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Structural and electronic properties of silicon and germanium monolayers with two different diamondoid crystal structures are detailed ab initio. Our results show that, despite Si and Ge being well-known indirect gap semiconductors in their bulk form, their adamantane and diamantane monolayers can exhibit optically active direct gap in the visible frequency range, with highly anisotropic effective masses, depending on the monolayer crystal structure. Moreover, we reveal that gaps in these materials are highly tunable with applied strain. These stable monolayer forms of Si and Ge are therefore expected to help bridging the gap between the fast growing area of opto-electronics in two-dimensional materials and the established silicon-based technologies.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	001074455300012	Publication Date	2023-07-05
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2469-9969; 2469-9950	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	3.7	Times cited		Open Access
	Notes				Approved	Most recent IF: 3.7; 2023 IF: 3.836
	Call Number	UA @ admin @ c:irua:200348			Serial	9089
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	Author	Tran, T.T.; Lee, Y.; Roy, S.; Tran, T.U.; Kim, Y.; Taniguchi, T.; Watanabe, K.; Milošević, M.V.; Lim, S.C.; Chaves, A.; Jang, J.I.; Kim, J.
	Title	Synergetic enhancement of quantum yield and exciton lifetime of monolayer WS₂ by proximal metal plate and negative electric bias			Type	A1 Journal article
	Year	2023	Publication	ACS nano	Abbreviated Journal
	Volume	18	Issue	1	Pages	220-228
	Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
	Abstract	The efficiency of light emission is a critical performance factor for monolayer transition metal dichalcogenides (1L-TMDs) for photonic applications. While various methods have been studied to compensate for lattice defects to improve the quantum yield (QY) of 1L-TMDs, exciton-exciton annihilation (EEA) is still a major nonradiative decay channel for excitons at high exciton densities. Here, we demonstrate that the combined use of a proximal Au plate and a negative electric gate bias (NEGB) for 1L-WS2 provides a dramatic enhancement of the exciton lifetime at high exciton densities with the corresponding QY enhanced by 30 times and the EEA rate constant decreased by 80 times. The suppression of EEA by NEGB is attributed to the reduction of the defect-assisted EEA process, which we also explain with our theoretical model. Our results provide a synergetic solution to cope with EEA to realize high-intensity 2D light emitters using TMDs.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	001139516800001	Publication Date	2023-12-21
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1936-0851	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	17.1	Times cited		Open Access
	Notes				Approved	Most recent IF: 17.1; 2023 IF: 13.942
	Call Number	UA @ admin @ c:irua:202811			Serial	9101
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	Author	Lima, I.L.C.; Milošević, M.V.; Peeters, F.M.; Chaves, A.
	Title	Tuning of exciton type by environmental screening			Type	A1 Journal article
	Year	2023	Publication	Physical review B	Abbreviated Journal
	Volume	108	Issue	11	Pages	115303-115308
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	We theoretically investigate the binding energy and electron-hole (e-h) overlap of excitonic states confined at the interface between two-dimensional materials with type-II band alignment, i.e., with lowest conduction and highest valence band edges placed in different materials, arranged in a side-by-side planar heterostructure. We propose a variational procedure within the effective mass approximation to calculate the exciton ground state and apply our model to a monolayer MoS2/WS2 heterostructure. The role of nonabrupt interfaces between the materials is accounted for in our model by assuming a WxMo1-xS2 alloy around the interfacial region. Our results demonstrate that (i) interface-bound excitons are energetically favorable only for small interface thickness and/or for systems under high dielectric screening by the materials surrounding the monolayer, and that (ii) the interface exciton binding energy and its e-h overlap are controllable by the interface width and dielectric environment.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	001077758300002	Publication Date	2023-09-08
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2469-9969; 2469-9950	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	3.7	Times cited	1	Open Access
	Notes				Approved	Most recent IF: 3.7; 2023 IF: 3.836
	Call Number	UA @ admin @ c:irua:200356			Serial	9110
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	Author	Faraji, F.; Neyts, E.C.; Milošević, M.V.; Peeters, F.M.
	Title	Comment on “Misinterpretation of the Shuttleworth equation”			Type	A1 Journal Article
	Year	2024	Publication	Scripta Materialia	Abbreviated Journal	Scripta Materialia
	Volume	250	Issue		Pages	116186
	Keywords	A1 Journal Article; CMT
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	001252293900001	Publication Date	2024-05-24
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1359-6462	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	6	Times cited		Open Access
	Notes	Research Foundation Flanders;			Approved	Most recent IF: 6; 2024 IF: 3.747
	Call Number	UA @ lucian @ CMTc:irua:206327			Serial	9116
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	Author	Faraji, F.; Neyts, E.C.; Milošević, M.V.; Peeters, F.M.
	Title	Capillary Condensation of Water in Graphene Nanocapillaries			Type	A1 Journal Article
	Year	2024	Publication	Nano Letters	Abbreviated Journal	Nano Lett.
	Volume	24	Issue	18	Pages	5625-5630
	Keywords	A1 Journal Article; CMT
	Abstract	Recent experiments have revealed that the macroscopic Kelvin equation remains surprisingly accurate even for nanoscale capillaries. This phenomenon was so far explained by the oscillatory behavior of the solid−liquid interfacial free energy. We here demonstrate thermodynamic and capillarity inconsistencies with this explanation. After revising the Kelvin equation, we ascribe its validity at nanoscale confinement to the effect of disjoining pressure. To substantiate our hypothesis, we employed molecular dynamics simulations to evaluate interfacial heat transfer and wetting properties. Our assessments unveil a breakdown in a previously established proportionality between the work of adhesion and the Kapitza conductance at capillary heights below 1.3 nm, where the dominance of the work of adhesion shifts primarily from energy to entropy. Alternatively, the peak density of the initial water layer can effectively probe the work of adhesion. Unlike under bulk conditions, high confinement renders the work of adhesion entropically unfavorable.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	001227815000001	Publication Date	2024-05-08
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1530-6984	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	10.8	Times cited		Open Access
	Notes	This work was supported by Research Foundation-Flanders (FWO, project No. G099219N). The computational resources used in this work were provided by the HPC core facility CalcUA of the University of Antwerp, and the Flemish Supercomputer Center (VSC), funded by FWO and the Flemish Government.			Approved	Most recent IF: 10.8; 2024 IF: 12.712
	Call Number	UA @ lucian @c:irua:206331			Serial	9123
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	Author	Blagojević, J.; Mijin, S.D.; Bekaert, J.; Opačić, M.; Liu, Y.; Milošević, M.V.; Petrović, C.; Popović, Z.V.; Lazarević, N.
	Title	Competition of disorder and electron-phonon coupling in 2H-TaSe_2-xS_x (0≤x≤2) as evidenced by Raman spectroscopy			Type	A1 Journal article
	Year	2024	Publication	Physical review materials	Abbreviated Journal
	Volume	8	Issue	2	Pages	024004-24008
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The vibrational properties of 2H-TaSe<sub>2-x</sub>S<sub>x</sub> (0≤x≤2) single crystals were probed using Raman spectroscopy and density functional theory calculations. The end members revealed two out of four symmetry-predicted Raman active modes, together with the pronounced two-phonon structure, attributable to the enhanced electron-phonon coupling. Additional peaks become observable due to crystallographic disorder for the doped samples. The evolution of the E<sub>2</sub>g<sup>2</sup> mode Fano parameter reveals that the disorder has a weak impact on electron-phonon coupling, which is also supported by the persistence of two-phonon structure in doped samples. As such, this research provides thorough insights into the lattice properties, the effects of crystallographic disorder on Raman spectra, and the interplay of this disorder with the electron-phonon coupling in 2H-TaSe<sub>2-x</sub>S<sub>x</sub> compounds.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	001171649400004	Publication Date	2024-02-21
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2475-9953	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	3.4	Times cited		Open Access
	Notes				Approved	Most recent IF: 3.4; 2024 IF: NA
	Call Number	UA @ admin @ c:irua:204404			Serial	9141
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	Author	Ozdemir, I.; Arkin, H.; Milošević, M.V.; V. Barth, J.; Aktuerk, E.
	Title	Exploring the adsorption mechanisms of neurotransmitter and amino acid on Ti3C2-MXene monolayer : insights from DFT calculations			Type	A1 Journal article
	Year	2024	Publication	Surfaces and interfaces	Abbreviated Journal
	Volume	46	Issue		Pages	104169-9
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	In this study, we conducted a systematic density functional theory (DFT) investigation of the interaction between Ti3C2-MXene monolayer and biological molecules dopamine (DA) and serine (Ser) as neurotransmitter and amino acid, respectively. Our calculations show good agreement with previous literature findings for the optimized Ti3C2 monolayer. We found that DA and Ser molecules bind to the Ti3C2 surface with adsorption energies of -2.244 eV and -3.960 eV, respectively. The adsorption of Ser resulted in the dissociation of one H atom. Electronic density of states analyses revealed little changes in the electronic properties of the Ti3C2-MXene monolayer upon adsorption of the biomolecules. We further investigated the interaction of DA and Ser with Ti3C2 monolayers featuring surface -termination with OH functional group, and Ti -vacancy. Our calculations indicate that the adsorption energies significantly decrease in the presence of surface termination, with adsorption energies of -0.097 eV and -0.330 eV for DA and Ser, respectively. Adsorption energies on the Ti -vacancy surface, on the other hand, are calculated to be -3.584 eV and -3.856 eV for DA and Ser, respectively. Our results provide insights into the adsorption behavior of biological molecules on Ti3C2-MXene, demonstrating the potential of this material for biosensing and other biomedical applications. These findings highlight the importance of surface modifications in the development of functional materials and devices based on Ti3C2-MXene, and pave the way for future investigations into the use of 2D materials for biomedical applications.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	001206950300001	Publication Date	2024-03-08
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2468-0230	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	6.2	Times cited		Open Access
	Notes				Approved	Most recent IF: 6.2; 2024 IF: NA
	Call Number	UA @ admin @ c:irua:205977			Serial	9150
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	Author	Shafiei, M.; Fazileh, F.; Peeters, F.M.; Milošević, M.V.
	Title	Floquet engineering of axion and high-Chern number phases in a topological insulator under illumination			Type	A1 Journal article
	Year	2024	Publication	SciPost Physics Core	Abbreviated Journal
	Volume	7	Issue	7	Pages	024-16
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Quantum anomalous Hall, high-Chern number, and axion phases in topological insulators are characterized by its Chern invariant C (respectively, C = 1, integer C > 1, and C = 0 with half-quantized Hall conductance of opposite signs on top and bottom surfaces). They are of recent interest because of novel fundamental physics and prospective applications, but identifying and controlling these phases has been challenging in practice. Here we show that these states can be created and switched between in thin films of Bi2Se3 by Floquet engineering, using irradiation by circularly polarized light. We present the calculated phase diagrams of encountered topological phases in Bi2Se3, as a function of wavelength and amplitude of light, as well as sample thickness, after properly taking into account the penetration depth of light and the variation of the gap in the surface states. These findings open pathways towards energy-efficient optoelectronics, advanced sensing, quantum information processing and metrology.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	001217885300001	Publication Date	2024-05-01
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN		ISBN		Additional Links	UA library record; WoS full record
	Impact Factor		Times cited		Open Access
	Notes				Approved	Most recent IF: NA
	Call Number	UA @ admin @ c:irua:205972			Serial	9151
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	Author	Yorulmaz, U.; Šabani, D.; Sevik, C.; Milošević, M.V.
	Title	Goodenough-Kanamori-Anderson high-temperature ferromagnetism in tetragonal transition-metal xenes			Type	A1 Journal article
	Year	2024	Publication	2D materials	Abbreviated Journal
	Volume	11	Issue	3	Pages	035013-10
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Seminal Goodenough-Kanamori-Anderson (GKA) rules provide an inceptive understanding of the superexchange interaction of two magnetic metal ions bridged with an anion, and suggest fostered ferromagnetic interaction for orthogonal bridging bonds. However, there are no examples of two-dimensional (2D) materials with structure that optimizes the GKA arguments towards enhanced ferromagnetism and its critical temperature. Here we reveal that an ideally planar GKA ferromagnetism is indeed stable in selected tetragonal transition-metal xenes (tTMXs), with Curie temperature above 300 K found in CrC and MnC. We provide the general orbitally-resolved analysis of magnetic interactions that supports the claims and sheds light at the mechanisms dominating the magnetic exchange process in these structures. Furthermore, we propose the set of three GKA-like rules that will guarantee room temperature ferromagetnism. With recent advent of epitaxially-grown tetragonal 2D materials, our findings earmark tTMXs for facilitated spintronic and magnonic applications, or as a desirable magnetic constituent of functional 2D heterostructures.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	001208053200001	Publication Date	2024-04-12
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2053-1583	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	5.5	Times cited		Open Access
	Notes				Approved	Most recent IF: 5.5; 2024 IF: 6.937
	Call Number	UA @ admin @ c:irua:205464			Serial	9153
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	Author	Moura, V.N.; Chaves, A.; Peeters, F.M.; Milošević, M.V.
	Title	McMillan-Ginzburg-Landau theory of singularities and discommensurations in charge density wave states of transition metal dichalcogenides			Type	A1 Journal article
	Year	2024	Publication	Physical review B	Abbreviated Journal
	Volume	109	Issue	9	Pages	094507-94511
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The McMillan-Ginzburg-Landau (MGL) model for charge density waves (CDW) is employed in a systematic phenomenological study of the different phases that have been probed in recent experiments involving transition metal dichalcogenides. We implemented an efficient imaginary time evolution method to solve the MGL equations, which enabled us to investigate the role of different coupling parameters on the CDW patterns and to perform calculations with different energy functionals that lead to several experimentally observed singularities in the CDW phase profiles. In particular, by choosing the appropriate energy functionals, we were able to obtain phases that go beyond the well-known periodic phase slips (discommensurations), exhibiting also topological defects (i.e., vortex-antivortex pairs), domain walls where the CDW order parameter is suppressed, and even CDW with broken rotational symmetry. Finally, we briefly discuss the effect of these different CDW phases on the profile and critical temperature of the competing superconducting state.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	001199651500001	Publication Date	2024-03-11
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2469-9969; 2469-9950	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	3.7	Times cited		Open Access
	Notes				Approved	Most recent IF: 3.7; 2024 IF: 3.836
	Call Number	UA @ admin @ c:irua:205491			Serial	9158
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	Author	Shafiei, M.; Fazileh, F.; Peeters, F.M.; Milošević, M.V.
	Title	Tailoring weak and metallic phases in a strong topological insulator by strain and disorder : conductance fluctuations signatures			Type	A1 Journal article
	Year	2024	Publication	Physical review B	Abbreviated Journal
	Volume	109	Issue	4	Pages	045129-7
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Transport measurements are readily used to probe different phases in disordered topological insulators (TIs), where determining topological invariants explicitly is challenging. On that note, universal conductance fluctuations (UCF) theory asserts the conductance G for an ensemble has a Gaussian distribution, and that standard deviation 8G depends solely on the symmetries and dimensions of the system. Using a real-space tight -binding Hamiltonian on a system with Anderson disorder, we explore conductance fluctuations in a thin Bi2Se3 film and demonstrate the agreement of their behavior with UCF hypotheses. We further show that magnetic field applied out-of-plane breaks the time -reversal symmetry and transforms the system's Wigner-Dyson class from root symplectic to unitary, increasing 8G by 2. Finally, we reveal that while Bi2Se3 is a strong TI, weak TI and metallic phases can be stabilized in presence of strain and disorder, and detected by monitoring the conductance fluctuations.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	001173938400008	Publication Date	2024-01-16
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2469-9969; 2469-9950	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.7	Times cited	1	Open Access
	Notes				Approved	Most recent IF: 3.7; 2024 IF: 3.836
	Call Number	UA @ admin @ c:irua:204765			Serial	9177
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	Author	Li, C.; Lyu, Y.-Y.; Yue, W.-C.; Huang, P.; Li, H.; Li, T.; Wang, C.-G.; Yuan, Z.; Dong, Y.; Ma, X.; Tu, X.; Tao, T.; Dong, S.; He, L.; Jia, X.; Sun, G.; Kang, L.; Wang, H.; Peeters, F.M.; Milošević, M.V.; Wu, P.; Wang, Y.-L.
	Title	Unconventional superconducting diode effects via antisymmetry and antisymmetry breaking			Type	A1 Journal article
	Year	2024	Publication	Nano letters	Abbreviated Journal
	Volume	24	Issue	14	Pages	4108-4116
	Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
	Abstract	Symmetry breaking plays a pivotal role in unlocking intriguing properties and functionalities in material systems. For example, the breaking of spatial and temporal symmetries leads to a fascinating phenomenon: the superconducting diode effect. However, generating and precisely controlling the superconducting diode effect pose significant challenges. Here, we take a novel route with the deliberate manipulation of magnetic charge potentials to realize unconventional superconducting flux-quantum diode effects. We achieve this through suitably tailored nanoengineered arrays of nanobar magnets on top of a superconducting thin film. We demonstrate the vital roles of inversion antisymmetry and its breaking in evoking unconventional superconducting effects, namely a magnetically symmetric diode effect and an odd-parity magnetotransport effect. These effects are nonvolatilely controllable through in situ magnetization switching of the nanobar magnets. Our findings promote the use of antisymmetry (breaking) for initiating unconventional superconducting properties, paving the way for exciting prospects and innovative functionalities in superconducting electronics.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	001193010700001	Publication Date	2024-03-27
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1530-6984	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	10.8	Times cited		Open Access
	Notes				Approved	Most recent IF: 10.8; 2024 IF: 12.712
	Call Number	UA @ admin @ c:irua:205553			Serial	9180
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	Author	Li, Q.N.; Vasilopoulos, P.; Peeters, F.M.; Xu, W.; Xiao, Y.M.; Milošević, M.V.
	Title	Collective excitations in three-dimensional Dirac systems			Type	A1 Journal article
	Year	2024	Publication	Physical review B	Abbreviated Journal
	Volume	109	Issue	11	Pages	115123-115129
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	We provide the plasmon spectrum and related properties of the three-dimensional (3D) Dirac semimetals Na 3 Bi and Cd 3 As 2 based on the random -phase approximation. The necessary one -electron eigenvalues and eigenfunctions are obtained from an effective k <middle dot> p Hamiltonian. Below the energy at which the velocity v z along the k z axis vanishes, the density of states differs drastically from that of a 3D electron gas (3DEG) or graphene. The dispersion relation is anisotropic for wave vectors parallel ( q ) and perpendicular ( q z ) to the ( x , y ) plane and is markedly different than that of graphene or a 3DEG. The same holds for the energy -loss function. Both depend sensitively on the position of the Fermi energy E F relative to the region of the Berry curvature of the bands. For E F below the energy at which v z vanishes, the range of the relevant wave vectors q and q z shrinks, for q z by about one order of magnitude.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	001235353700005	Publication Date	2024-03-13
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2469-9969; 2469-9950	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	3.7	Times cited		Open Access
	Notes				Approved	Most recent IF: 3.7; 2024 IF: 3.836
	Call Number	UA @ admin @ c:irua:206669			Serial	9278
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	Author	Kocabas, T.; Samanta, B.; Barboza, E. da S.; Sevik, C.; Milošević, M.V.; Çakir, D.
	Title	Electron-phonon coupling and thermal conductivity of MAB compounds			Type	A1 Journal article
	Year	2024	Publication	Physical review materials	Abbreviated Journal
	Volume	8	Issue	5	Pages	055002-55011
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	We investigated the electron-phonon ( e -ph ) coupling and vibrational thermal conductivity in the representative MAB compounds, namely MoAlB, WAlB, Tc 2 AlB 2 , and Cr 2 AlB 2 . The spectral distribution functions of e -ph interaction, obtained through ab initio linear-response calculations, reveal that the electron-phonon coupling values range from low (0.15) to moderate (0.58). With such e -ph coupling, out of the considered compounds, only Tc 2 AlB 2 exhibits a superconducting transition, at 4 K. We further evaluated the thermal conductivity and associated properties like scattering rates, obtained using ab initio and other methodologies. The latter included the iterative solution of the Peierls-Boltzmann transport equation, using HIPHIVE package for advanced optimization and machine learning techniques, and employing maximum likelihood estimation to approximate scattering rates from a limited set of scattering processes. We found that these methods yield nearly identical predictions for thermal conductivity values, with a significant decrease in the computational cost compared to the first-principles methods. We examined interactions arising from both three-phonon (3 ph ) and four -phonon (4 ph ) scattering processes. The 4 ph interactions demonstrated a smaller yet significant impact on the overall vibrational thermal conductivity, most notably in Tc 2 AlB 2 . Our findings indicate that Cr 2 AlB 2 has the highest thermal conductivity across all considered crystal directions, with the thermal conductivity being spatially anisotropic, most pronouncedly in Tc 2 AlB 2 . Finally, we show that empirical expressions based on Slack models are well suited for screening the thermal conductivity properties of MAB phases, and can be employed to establish upper and lower limits of their thermal conductivity.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	001231927600005	Publication Date	2024-05-21
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2475-9953	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	3.4	Times cited		Open Access
	Notes				Approved	Most recent IF: 3.4; 2024 IF: NA
	Call Number	UA @ admin @ c:irua:206590			Serial	9286
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	Author	Šoškić, B.N.; Bekaert, J.; Sevik, C.; Šljivančanin, Ž.; Milošević, M.V.
	Title	First-principles exploration of superconductivity in intercalated bilayer borophene phases			Type	A1 Journal article
	Year	2024	Publication	Physical review materials	Abbreviated Journal
	Volume	8	Issue	6	Pages	064803-64811
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	We explore the emergence of phonon-mediated superconductivity in bilayer borophenes by controlled intercalation with elements from the groups of alkali, alkaline-earth, and transition metals, using systematic first-principles and Eliashberg calculations. We show that the superconducting properties are primarily governed by the interplay between the out-of-plane (????????) boron states and the partially occupied in-plane (????+????????,????) bonding states at the Fermi level. Our Eliashberg calculations indicate that intercalation with alkaline-earth-metal elements leads to the highest superconducting critical temperatures (????????). Specifically, Be in ????4, Mg in ????3, and Ca in the kagome bilayer borophene demonstrate superior performance with ???????? reaching up to 58 K. Our study therefore reveals that intercalated bilayer borophene phases are not only more resilient to chemical deterioration, but also harbor enhanced ???????? values compared to their monolayer counterparts, underscoring their substantial potential for the development of boron-based two-dimensional superconductors.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	https://www.webofscience.com/api/gateway?GWVersion=2&SrcApp=brocade2&SrcAuth=WosAPI&KeyUT=WOS:001254	Publication Date	2024-06-24
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2475-9953	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	3.4	Times cited		Open Access
	Notes				Approved	Most recent IF: 3.4; 2024 IF: NA
	Call Number	UA @ admin @ c:irua:206919			Serial	9290
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	Author	Paramasivam, S.K.; Gangadharan, S.P.; Milošević, M.V.; Perali, A.
	Title	High-Tc Berezinskii-Kosterlitz-Thouless transition in two-dimensional superconducting systems with coupled deep and quasiflat electronic bands with Van Hove singularities			Type	A1 Journal article
	Year	2024	Publication	Physical review B	Abbreviated Journal
	Volume	110	Issue	2	Pages	024507-24511
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	In the pursuit of higher critical temperature of superconductivity, quasiflat electronic bands and Van Hove singularities in two dimensions (2D) have emerged as a potential approach to enhance Cooper pairing on the basis of mean-field expectations. However, these special electronic features suppress the superfluid stiffness and, hence, the Berezinskii-Kosterlitz-Thouless (BKT) transition in 2D superconducting systems, leading to the emergence of a significant pseudogap regime due to superconducting fluctuations. In the strong-coupling regime, one finds that superfluid stiffness is inversely proportional to the superconducting gap, which is the predominant factor contributing to the strong suppression of superfluid stiffness. Here we reveal that the aforementioned limitation is avoided in a 2D superconducting electronic system with a quasiflat electronic band with a strong pairing strength coupled to a deep band with weak electronic pairing strength. Owing to the multiband effects, we demonstrate a screening-like mechanism that circumvents the suppression of the superfluid stiffness. We report the optimal conditions for achieving a large enhancement of the BKT transition temperature and a substantial shrinking of the pseudogap regime by tuning the intraband couplings and the pair-exchange coupling between the two band-condensates.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	https://www.webofscience.com/api/gateway?GWVersion=2&SrcApp=brocade2&SrcAuth=WosAPI&KeyUT=WOS:001267	Publication Date	2024-07-12
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2469-9969; 2469-9950	ISBN		Additional Links	UA library record; WoS full record; WoS full record
	Impact Factor	3.7	Times cited		Open Access
	Notes				Approved	Most recent IF: 3.7; 2024 IF: 3.836
	Call Number	UA @ admin @ c:irua:207014			Serial	9295
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	Author	Liu, J.; Xu, W.; Xiao, Y.M.; Ding, L.; Li, H.W.; Van Duppen, B.; Milošević, M.V.; Peeters, F.M.
	Title	Longitudinal and transverse mobilities of n-type monolayer transition metal dichalcogenides in the presence of proximity-induced interactions at low temperature			Type	A1 Journal article
	Year	2024	Publication	Physical review B	Abbreviated Journal
	Volume	109	Issue	19	Pages	195418-14
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	We present a detailed theoretical investigation on the electronic transport properties of n-type monolayer (ML) transition metal dichalcogenides (TMDs) at low temperature in the presence of proximity-induced interactions such as Rashba spin-orbit coupling (RSOC) and the exchange interaction. The electronic band structure is calculated by solving the Schr & ouml;dinger equation with a k <middle dot> p Hamiltonian, and the electric screening induced by electron-electron interaction is evaluated under a standard random phase approximation approach. In particular, the longitudinal and transverse or Hall mobilities are calculated by using a momentum-balance equation derived from a semiclassical Boltzmann equation, where the electron-impurity interaction is considered as the principal scattering center at low temperature. The obtained results show that the RSOC can induce the in-plane spin components for spin-split subbands in different valleys, while the exchange interaction can lift the energy degeneracy for electrons in different valleys. The opposite signs of Berry curvatures in the two valleys would introduce opposite directions of Lorentz force on valley electrons. As a result, the transverse currents from nondegenerate valleys can no longer be canceled out so that the transverse current or Hall mobility can be observed. Interestingly, we find that at a fixed effective Zeeman field, the lowest spin-split conduction subband in ML-TMDs can be tuned from one in the K'-valley to one in the K-valley by varying the Rashba parameter. The occupation of electrons in different valleys also varies with changing carrier density. Therefore, we can change the magnitude and direction of the Hall current by varying the Rashba parameter, effective Zeeman field, and carrier density by, e.g., the presence of a ferromagnetic substrate and/or applying a gate voltage. By taking the ML-MoS2 as an example, these effects are demonstrated and examined. The important and interesting theoretical findings can be beneficial to experimental observation of the valleytronic effect and to gaining an in-depth understanding of the ML-TMD systems in the presence of proximity-induced interactions.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	001237245700001	Publication Date	2024-05-08
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2469-9969; 2469-9950	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	3.7	Times cited		Open Access
	Notes				Approved	Most recent IF: 3.7; 2024 IF: 3.836
	Call Number	UA @ admin @ c:irua:206596			Serial	9302
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	Author	Li, Y.; Xiao, Y.M.; Xu, W.; Ding, L.; Milošević, M.V.; Peeters, F.M.
	Title	Magneto-optical conductivity of monolayer transition metal dichalcogenides in the presence of proximity-induced exchange interaction and external electrical field			Type	A1 Journal article
	Year	2024	Publication	Physical review B	Abbreviated Journal
	Volume	109	Issue	16	Pages	165441-14
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	We theoretically investigate the magneto-optical (MO) properties of monolayer (ML) transition metal dichalcogenides (TMDs) in the presence of external electrical and quantizing magnetic fields and of the proximity-induced exchange interaction. The corresponding Landau Level (LL) structure is studied by solving the Schr & ouml;dinger equation and the spin polarization in ML-TMDs under the action of the magnetic field is evaluated. The impact of trigonal warping on LLs and MO absorption is examined. Furthermore, the longitudinal MO conductivity is calculated through the dynamical dielectric function under the standard random-phase approximation (RPA) with the Kubo formula. We take ML-MoS 2 as an example to examine the effects of proximity-induced exchange interaction, external electrical and magnetic fields on the MO conductivity induced via intra- and interband electronic transitions among the LLs. For intraband electronic transitions within the conduction or valence bands, we can observe two absorption peaks in terahertz (THz) frequency range. While the interband electronic transitions between conduction and valence LLs show a series of absorption peaks in the visible range. We find that the proximity-induced exchange interaction, the carrier density, the strengths of the external electrical and magnetic fields can effectively modulate the positions of the absorption peaks and the shapes of the MO absorption spectra. The results obtained from this study can benefit to an in-depth understanding of the MO properties of ML-TMDs which can be potentially applied for magneto-optic, spintronic, and valleytronic devices working in visible to THz frequency bandwidths.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	001231884200004	Publication Date	2024-04-26
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2469-9969; 2469-9950	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.7	Times cited		Open Access
	Notes				Approved	Most recent IF: 3.7; 2024 IF: 3.836
	Call Number	UA @ admin @ c:irua:206589			Serial	9305
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	Author	Kandemir, Z.; D'Amico, P.; Sesti, G.; Cardoso, C.; Milošević, M.V.; Sevik, C.
	Title	Optical properties of metallic MXene multilayers through advanced first-principles calculations			Type	A1 Journal article
	Year	2024	Publication	Physical review materials	Abbreviated Journal
	Volume	8	Issue	7	Pages	075201-75210
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Having a strong electromagnetic absorption, MXene multilayers are readily envisaged for applications in electromagnetic shields and related prospective technology. However, an ab initio characterization of the optical properties of MXenes is still lacking, due in part to major difficulties with the treatment of metallicity in the first-principles approaches. Here we addressed the latter challenge, after a careful treatment of intraband transitions, to present a thorough analysis of the electronic and optical properties of a selected set of metallic MXene layers based on density functional theory (DFT) and many-body perturbation theory calculations. Our results reveal that the GW corrections are particularly important in regions of the band structure where d and p states hybridize. For some systems, we show that GW corrections open a gap between occupied states, resulting in a band structure that closely resembles that of an intrinsic transparent conductor, thereby opening an additional line of prospective applications for the MXenes family. Nevertheless, GW and Bethe-Salpeter corrections have a minimal influence on the absorption spectra, in contrast to what is typically observed in semiconductor layers. Our present results suggest that calculations within the independent particle approximation (IPA) calculations are sufficiently accurate for assessing the optical characteristics of bulk-layered MXene materials. Finally, our calculated dielectric properties and absorption spectra, in agreement with existing experimental data, confirm the potential of MXenes as effective infrared emitters.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	https://www.webofscience.com/api/gateway?GWVersion=2&SrcApp=brocade2&SrcAuth=WosAPI&KeyUT=WOS:001275	Publication Date	2024-07-22
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2475-9953	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	3.4	Times cited		Open Access
	Notes				Approved	Most recent IF: 3.4; 2024 IF: NA
	Call Number	UA @ admin @ c:irua:207597			Serial	9309
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	Author	Thomen, D.M.N.; Sevik, C.; Milošević, M.V.; Teles, L.K.; Chaves, A.
	Title	Strain and stacking registry effects on the hyperbolicity of exciton polaritons in few-layer black phosphorus			Type	A1 Journal article
	Year	2024	Publication	Physical review B	Abbreviated Journal
	Volume	109	Issue	24	Pages	245413-245419
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	We analyze, from first -principles calculations, the excitonic properties of monolayer black phosphorus (BP) under strain, as well as of bilayer BP with different stacking registries, as a base platform for the observation and use of hyperbolic polaritons. In the unstrained case, our results confirm the in -plane hyperbolic behavior of polaritons coupled to the ground -state excitons in both mono- and bilayer systems, as observed in recent experiments. With strain, we reveal that the exciton-polariton hyperbolicity in monolayer BP is enhanced (reduced) by compressive (tensile) strain in the zig-zag direction of the crystal. In the bilayer case, different stacking registries are shown to exhibit hyperbolic exciton polaritons with different dispersion, while also peaking at different frequencies. This renders both mechanical stress and stacking registry control as practical tools for tuning physical properties of hyperbolic exciton polaritons in black phosphorus, which facilitates detection and further optoelectronic use of these quasiparticles.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	001247621000008	Publication Date	2024-06-10
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2469-9969; 2469-9950	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	3.7	Times cited		Open Access
	Notes				Approved	Most recent IF: 3.7; 2024 IF: 3.836
	Call Number	UA @ admin @ c:irua:206631			Serial	9316
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	Author	Gonzalez-Garcia, A.; Bacaksiz, C.; Frauenheim, T.; Milošević, M.V.
	Title	Strong spin-lattice coupling and high-temperature magnetic ordering in monolayer chromium dichalcogenides			Type	A1 Journal article
	Year	2024	Publication	Physical review materials	Abbreviated Journal
	Volume	8	Issue	6	Pages	064001-64009
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	We detail the magnetic properties of monolayer CrX2 and its Janus counterparts CrXY (X, Y = S, Se, Te, with X not equal Y) using ab initio methods and Landau-Lifshitz-Gilbert magnetization dynamics, and uncover the pronouncedly strong interplay between their structure symmetry and the magnetic order. The relaxation of nonmagnetic chalcogen atoms, that carry large spin-orbit coupling, changes the energetically preferential magnetic order between in-plane antiferromagnetic and tilted ferromagnetic one. The considered Janus monolayers exhibit sizable Dzyaloshinskii-Moriya interaction, in some cases above 20% of the isotropic exchange, and critical temperature of the long-range magnetic order in the vicinity or even significantly above the room temperature.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	001247462600001	Publication Date	2024-06-13
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2475-9953	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	3.4	Times cited		Open Access
	Notes				Approved	Most recent IF: 3.4; 2024 IF: NA
	Call Number	UA @ admin @ c:irua:206660			Serial	9317
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