Professor Milorad V. Milošević

@article{PhysRevB.109.195418,

title = {Longitudinal and transverse mobilities of $n$-type monolayer transition metal dichalcogenides in the presence of proximity-induced interactions at low temperature},

author = {J. Liu and W. Xu and Y. M. Xiao and L. Ding and H. W. Li and B. Van Duppen and Milorad V. Milošević and F. M. Peeters},

url = {https://link.aps.org/doi/10.1103/PhysRevB.109.195418},

doi = {10.1103/PhysRevB.109.195418},

year  = {2024},

date = {2024-05-08},

urldate = {2024-05-01},

journal = {Phys. Rev. B},

volume = {109},

issue = {19},

pages = {195418},

publisher = {American Physical Society},

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 Schrödinger equation with a k⋅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.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{10.21468/SciPostPhysCore.7.2.024,

title = {Floquet engineering of axion and high-Chern number phases in a topological insulator under illumination},

author = {Mohammad Shafiei and Farhad Fazileh and François M. Peeters and Milorad V. Milošević},

url = {https://scipost.org/10.21468/SciPostPhysCore.7.2.024},

doi = {10.21468/SciPostPhysCore.7.2.024},

year  = {2024},

date = {2024-05-01},

urldate = {2024-01-01},

journal = {SciPost Phys. Core},

volume = {7},

pages = {024},

publisher = {SciPost},

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.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{PhysRevB.109.165441,

title = {Magneto-optical conductivity of monolayer transition metal dichalcogenides in the presence of proximity-induced exchange interaction and external electrical field},

author = {Y. Li and Y. M. Xiao and W. Xu and L. Ding and Milorad V. Milošević and F. M. Peeters},

url = {https://link.aps.org/doi/10.1103/PhysRevB.109.165441},

doi = {10.1103/PhysRevB.109.165441},

year  = {2024},

date = {2024-04-26},

urldate = {2024-04-26},

journal = {Phys. Rev. B},

volume = {109},

issue = {16},

pages = {165441},

publisher = {American Physical Society},

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 Schrödinger 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.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{PhysRevB.109.115123,

title = {Collective excitations in three-dimensional Dirac systems},

author = {Q. N. Li and P. Vasilopoulos and F. M. Peeters and W. Xu and Y. M. Xiao and Milorad V. Milošević},

url = {https://link.aps.org/doi/10.1103/PhysRevB.109.115123},

doi = {10.1103/PhysRevB.109.115123},

year  = {2024},

date = {2024-03-13},

urldate = {2024-03-01},

journal = {Phys. Rev. B},

volume = {109},

issue = {11},

pages = {115123},

publisher = {American Physical Society},

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 ⋅ 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.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{PhysRevB.109.094507,

title = {McMillan-Ginzburg-Landau theory of singularities and discommensurations in charge density wave states of transition metal dichalcogenides},

author = {V. N. Moura and A. Chaves and F. M. Peeters and Milorad V. Milošević},

url = {https://link.aps.org/doi/10.1103/PhysRevB.109.094507},

doi = {10.1103/PhysRevB.109.094507},

year  = {2024},

date = {2024-03-11},

urldate = {2024-03-01},

journal = {Phys. Rev. B},

volume = {109},

issue = {9},

pages = {094507},

publisher = {American Physical Society},

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.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{PhysRevB.109.045129,

title = {Tailoring weak and metallic phases in a strong topological insulator by strain and disorder: Conductance fluctuations signatures},

author = {Mohammad Shafiei and Farhad Fazileh and François M. Peeters and Milorad V. Milošević},

url = {https://link.aps.org/doi/10.1103/PhysRevB.109.045129},

doi = {10.1103/PhysRevB.109.045129},

year  = {2024},

date = {2024-01-20},

urldate = {2024-01-01},

journal = {Phys. Rev. B},

volume = {109},

issue = {4},

pages = {045129},

publisher = {American Physical Society},

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 δ G 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 Bi 2 Se 3 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 symplectic to unitary, increasing δ G by √ 2 . Finally, we reveal that while Bi 2 Se 3 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.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{PhysRevMaterials.7.095201,

title = {Ultrastrong plasmon-phonon coupling in double-layer graphene intercalated with a transition-metal dichalcogenide},

author = {Z. H. Tao and E. B. Barros and J. P. da C. Nogueira and F. M. Peeters and A. Chaves and Milorad V. Milošević and I. R. Lavor},

url = {https://link.aps.org/doi/10.1103/PhysRevMaterials.7.095201},

doi = {10.1103/PhysRevMaterials.7.095201},

year  = {2023},

date = {2023-09-28},

urldate = {2023-09-28},

journal = {Phys. Rev. Mater.},

volume = {7},

issue = {9},

pages = {095201},

publisher = {American Physical Society},

abstract = {We pursue the premise that plasmon-phonon coupling and hybrid plasmon-phonon modes can be broadly tailored in van der Waals (vdW) heterostructures. While the coupling between optical plasmons in graphene and phonons of substrate materials has already been widely investigated, the coupling of acoustic plasmons to phonons has remained elusive to date. Here we demonstrate that double-layer graphene intercalated with a transition-metal dichalcogenide (TMD) can harbor acoustic plasmon-phonon resonances with particularly high coupling strength. Using the quantum-electrostatic heterostructure method, which takes into account the contribution of each vdW monolayer at the ab initio level, we present the dependence of the plasmon-phonon coupling strength on the thickness of the TMD, as well as on the graphene doping. Our results reveal optimal and experimentally feasible conditions to achieve ultrastrong plasmon-phonon coupling, and thus enable further advances in nanoscale thermal and optical devices of high sensitivity.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Tang2023,

title = {Detection of two-dimensional small polarons at oxide interfaces by optical spectroscopy},

author = {Chi Sin Tang and Shengwei Zeng and Jing Wu and Shunfeng Chen and Muhammad A. Naradipa and Dongsheng Song and Milorad V. Milošević and Ping Yang and Caozheng Diao and Jun Zhou and Stephen J. Pennycook and Mark B. H. Breese and Chuanbing Cai and Thirumalai Venkatesan and Ariando Ariando and Ming Yang and Andrew T. S. Wee and Xinmao Yin},

doi = {10.1063/5.0141814},

issn = {1931-9401},

year  = {2023},

date = {2023-09-01},

urldate = {2023-09-01},

volume = {10},

number = {3},

publisher = {AIP Publishing},

abstract = {Two-dimensional (2D) perovskite oxide interfaces are ideal systems to uncover diverse emergent properties, such as the arising polaronic properties from short-range charge–lattice interactions. Thus, a technique to detect this quasiparticle phenomenon at the buried interface is highly coveted. Here, we report the observation of 2D small-polarons at the LaAlO3/SrTiO3 conducting interface using high-resolution spectroscopic ellipsometry. First-principles investigations show that interfacial electron–lattice coupling mediated by the longitudinal phonon mode facilitates the formation of these polarons. This study resolves the long-standing question by attributing the formation of interfacial 2D small polarons to the significant mismatch between experimentally measured interfacial carrier density and theoretical values. Our study sheds light on the complexity of broken periodic lattice-induced quasi-particle effects and its relationship with exotic phenomena at complex oxide interfaces. Meanwhile, this work establishes spectroscopic ellipsometry as a useful technique to detect and locate optical evidence of polaronic states and other emerging quantum properties at the buried interface.},

keywords = {General Physics and Astronomy},

pubstate = {published},

tppubtype = {article}

}

@article{PhysRevB.108.115303,

title = {Tuning of exciton type by environmental screening},

author = {Igor L. C. Lima and Milorad V. Milošević and F. M. Peeters and Andrey Chaves},

url = {https://link.aps.org/doi/10.1103/PhysRevB.108.115303},

doi = {10.1103/PhysRevB.108.115303},

year  = {2023},

date = {2023-09-01},

urldate = {2023-09-01},

journal = {Phys. Rev. B},

volume = {108},

issue = {11},

pages = {115303},

publisher = {American Physical Society},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Bekaert2023,

title = {Ginzburg–Landau surface energy of multiband superconductors: derivation and application to selected systems},

author = {Jonas Bekaert and Levie Bringmans and Milorad V. Milošević},

doi = {10.1088/1361-648x/acd217},

issn = {1361-648X},

year  = {2023},

date = {2023-08-16},

urldate = {2023-08-16},

journal = {J. Phys.: Condens. Matter},

volume = {35},

number = {32},

publisher = {IOP Publishing},

abstract = {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.},

keywords = {Condensed Matter Physics, General Materials Science},

pubstate = {published},

tppubtype = {article}

}

@article{Li2023,

title = {Strain tunable interlayer and intralayer excitons in vertically stacked MoSe2/WSe2 heterobilayers},

author = {L. L. Li and R. Gillen and M. Palummo and Milorad V. Milošević and F. M. Peeters},

doi = {10.1063/5.0147761},

issn = {1077-3118},

year  = {2023},

date = {2023-07-17},

urldate = {2023-07-17},

volume = {123},

number = {3},

publisher = {AIP Publishing},

abstract = {Recently, interlayer and intralayer excitons in transition metal dichalcogenide heterobilayers have been studied both experimentally and theoretically. In spite of a growing interest, these layer-resolved excitons in the presence of external stimuli, such as strain, remain not fully understood. Here, using density-functional theory calculations with many-body effects, we explore the excitonic properties of vertically stacked MoSe2/WSe2 heterobilayer in the presence of in-plane biaxial strain of up to 5%. We calculate the strain dependence of exciton absorption spectrum, oscillator strength, wave function, and binding energy by solving the Bethe–Salpeter equation on top of the standard GW approach. We identify the interlayer and intralayer excitons by analyzing their electron-hole weights and spatial wave functions. We show that with the increase in strain magnitude, the absorption spectrum of the interlayer and intralayer excitons is red-shifted and re-ordered, and the binding energies of these layer-resolved excitons decrease monotonically and almost linearly. We derive the sensitivity of exciton binding energy to the applied strain and find that the intralayer excitons are more sensitive to strain than the interlayer excitons. For instance, a sensitivity of −7.9 meV/% is derived for the intra-MoSe2-layer excitons, which is followed by −7.4 meV/% for the intra-WSe2-layer excitons, and by −4.2 meV/% for the interlayer excitons. Our results indicate that interlayer and intralayer excitons in vertically stacked MoSe2/WSe2 heterobilayer are efficiently tunable by in-plane biaxial strain.},

keywords = {Physics and Astronomy (miscellaneous)},

pubstate = {published},

tppubtype = {article}

}

@article{PhysRevB.108.035302,

title = {Silicon and germanium adamantane and diamantane monolayers as two-dimensional anisotropic direct-gap semiconductors},

author = {G. Santos-Castro and T. Pandey and C. H. Vito Bruno and E. W. Santos Caetano and Milorad V. Milošević and A. Chaves and V. N. Freire},

url = {https://link.aps.org/doi/10.1103/PhysRevB.108.035302},

doi = {10.1103/PhysRevB.108.035302},

year  = {2023},

date = {2023-07-01},

urldate = {2023-07-01},

journal = {Phys. Rev. B},

volume = {108},

issue = {3},

pages = {035302},

publisher = {American Physical Society},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Craco2023,

title = {Electronic and valleytronic properties of crystalline boron-arsenide tuned by strain and disorder},

author = {L. Craco and S. S. Carara and E. da Silva Barboza and Milorad V. Milošević and Teldo A. S. Pereira},

doi = {10.1039/d3ra00898c},

issn = {2046-2069},

year  = {2023},

date = {2023-06-09},

urldate = {2023-06-09},

journal = {RSC Adv.},

volume = {13},

number = {26},

pages = {17907--17913},

publisher = {Royal Society of Chemistry (RSC)},

abstract = {Crystal structure of cubic BAs bulk crystal. B and As are represented as small and large spheres, respectively.},

keywords = {General Chemical Engineering, General Chemistry},

pubstate = {published},

tppubtype = {article}

}

@article{PhysRevB.107.195119,

title = {High Chern number in strained thin films of dilute magnetic topological insulators},

author = {Mohammad Shafiei, Farhad Fazileh, François M. Peeters, and Milorad V. Milošević},

url = {https://link.aps.org/doi/10.1103/PhysRevB.107.195119},

doi = {10.1103/PhysRevB.107.195119},

year  = {2023},

date = {2023-05-01},

urldate = {2023-05-01},

journal = {Phys. Rev. B},

volume = {107},

issue = {19},

pages = {195119},

publisher = {American Physical Society},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{PhysRevB.107.165306,

title = {Wave-packet scattering at a normal-superconductor interface in two-dimensional materials: A generalized theoretical approach},

author = {F. J. A. Linard and V. N. Moura and L. Covaci and Milorad V. Milošević and A. Chaves},

url = {https://link.aps.org/doi/10.1103/PhysRevB.107.165306},

doi = {10.1103/PhysRevB.107.165306},

year  = {2023},

date = {2023-04-01},

urldate = {2023-04-01},

journal = {Phys. Rev. B},

volume = {107},

issue = {16},

pages = {165306},

publisher = {American Physical Society},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{PhysRevApplied.19.044073,

title = {Probing Confined Vortices with a Superconducting Nanobridge},

author = {M. Foltyn and K. Norowski and M. J. Wyszyıfmmode acutenelse ńfiski and A. S. Arruda and Milorad V. Milošević and M. Zgirski},

url = {https://link.aps.org/doi/10.1103/PhysRevApplied.19.044073},

doi = {10.1103/PhysRevApplied.19.044073},

year  = {2023},

date = {2023-04-01},

urldate = {2023-04-01},

journal = {Phys. Rev. Appl.},

volume = {19},

issue = {4},

pages = {044073},

publisher = {American Physical Society},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{PhysRevMaterials.7.024421,

title = {Stacking-dependent topological magnons in bilayer CrI3},

author = {Maarten Soenen, Cihan Bacaksiz, Raí M. Menezes, and Milorad V. Milošević},

url = {https://link.aps.org/doi/10.1103/PhysRevMaterials.7.024421},

doi = {10.1103/PhysRevMaterials.7.024421},

year  = {2023},

date = {2023-02-01},

urldate = {2023-02-01},

journal = {Phys. Rev. Mater.},

volume = {7},

issue = {2},

pages = {024421},

publisher = {American Physical Society},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{PhysRevLett.130.057001,

title = {Chester Supersolid of Spatially Indirect Excitons in Double-Layer Semiconductor Heterostructures},

author = {Sara Conti and Andrea Perali and Alexander R. Hamilton and Milorad V. Milošević and François M. Peeters and David Neilson},

url = {https://link.aps.org/doi/10.1103/PhysRevLett.130.057001},

doi = {10.1103/PhysRevLett.130.057001},

year  = {2023},

date = {2023-02-01},

urldate = {2023-02-01},

journal = {Phys. Rev. Lett.},

volume = {130},

issue = {5},

pages = {057001},

publisher = {American Physical Society},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Han2022,

title = {Orbital‐Hybridization‐Driven Charge Density Wave Transition in CsV_{3}Sb_{5} Kagome Superconductor},

author = {Shulun Han and Chi Sin Tang and Linyang Li and Yi Liu and Huimin Liu and Jian Gou and Jing Wu and Difan Zhou and Ping Yang and Caozheng Diao and Jiacheng Ji and Jinke Bao and Lingfeng Zhang and Mingwen Zhao and Milorad V. Milošević and Yanqun Guo and Lijun Tian and Mark B. H. Breese and Guanghan Cao and Chuanbing Cai and Andrew T. S. Wee and Xinmao Yin},

doi = {10.1002/adma.202209010},

issn = {1521-4095},

year  = {2023},

date = {2023-02-00},

journal = {Advanced Materials},

volume = {35},

number = {8},

publisher = {Wiley},

abstract = {AbstractOwing to its inherent non‐trivial geometry, the unique structural motif of the recently discovered kagome topological superconductor AV3Sb5 (A = K, Rb, Cs) is an ideal host of diverse topologically non‐trivial phenomena, including giant anomalous Hall conductivity, topological charge order, charge density wave (CDW), and unconventional superconductivity. Despite possessing a normal‐state CDW order in the form of topological chiral charge order and diverse superconducting gaps structures, it remains unclear how fundamental atomic‐level properties and many‐body effects including Fermi surface nesting, electron–phonon coupling, and orbital hybridization contribute to these symmetry‐breaking phenomena. Here, the direct participation of the V3d–Sb5p orbital hybridization in mediating the CDW phase transition in CsV3Sb5 is reported. The combination of temperature‐dependent X‐ray absorption and first‐principles studies clearly indicates the inverse Star‐of‐David structure as the preferred reconstruction in the low‐temperature CDW phase. The results highlight the critical role that Sb orbitals play and establish orbital hybridization as the direct mediator of the CDW states and structural transition dynamics in kagome unconventional superconductors. This is a significant step toward the fundamental understanding and control of the emerging correlated phases from the kagome lattice through the orbital interactions and provides promising approaches to novel regimes in unconventional orders and topology.},

keywords = {General Materials Science, Mechanical Engineering, Mechanics of Materials},

pubstate = {published},

tppubtype = {article}

}

@article{D2NR07171A,

title = {Strong gate-tunability of flat bands in bilayer graphene due to moiré encapsulation between hBN monolayers},

author = {Robin Smeyers and Milorad V. Milošević and Lucian Covaci},

url = {http://dx.doi.org/10.1039/D2NR07171A},

doi = {10.1039/D2NR07171A},

year  = {2023},

date = {2023-01-01},

journal = {Nanoscale},

volume = {15},

issue = {9},

pages = {4561-4569},

publisher = {The Royal Society of Chemistry},

abstract = {When using hexagonal boron-nitride (hBN) as a substrate for graphene, the resulting moiré pattern creates secondary Dirac points. By encapsulating a multilayer graphene within aligned hBN sheets the controlled moiré stacking may offer even richer benefits. Using advanced tight-binding simulations on atomistically-relaxed heterostructures, here we show that the gap at the secondary Dirac point can be opened in selected moiré-stacking configurations, and is independent of any additional vertical gating of the heterostructure. On the other hand, gating can broadly tune the gap at the principal Dirac point, and may thereby strongly compress the first moiré mini-band in width against the moiré-induced gap at the secondary Dirac point. We reveal that in hBN-encapsulated bilayer graphene this novel mechanism can lead to isolated bands flatter than 10 meV under moderate gating, hence presenting a convenient pathway towards electronically-controlled strongly-correlated states on demand.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{D3NR00347G,

title = {Superconductivity in functionalized niobium-carbide MXenes},

author = {Cem Sevik and Jonas Bekaert and Milorad V. Milošević},

url = {http://dx.doi.org/10.1039/D3NR00347G},

doi = {10.1039/D3NR00347G},

year  = {2023},

date = {2023-01-01},

journal = {Nanoscale},

volume = {15},

issue = {19},

pages = {8792-8799},

publisher = {The Royal Society of Chemistry},

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 (Tc) is in very good agreement with the recently measured value of 6 K. We show that Tc 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 Tc for both bulk-layered and monolayer Nb2CCl2 crystals, resulting in Tc 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 Tc 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.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{D3TC02169F,

title = {High thermoelectric figure of merit in p-type Mg3Si2Te6: role of multi-valley bands and high anharmonicity},

author = {Tribhuwan Pandey and François M. Peeters and Milorad V. Milošević},

url = {http://dx.doi.org/10.1039/D3TC02169F},

doi = {10.1039/D3TC02169F},

year  = {2023},

date = {2023-01-01},

journal = {J. Mater. Chem. C},

volume = {11},

issue = {33},

pages = {11185-11194},

publisher = {The Royal Society of Chemistry},

abstract = {Silicon-based materials are attractive for thermoelectric applications due to their thermal stability, chemical inertness, and natural abundance of silicon. Here, using a combination of first-principles and Boltzmann transport calculations we report the thermoelectric properties of the recently synthesized compound Mg3Si2Te6. Our analysis reveals that Mg3Si2Te6 is a direct bandgap semiconductor with a bandgap of 1.6 eV. The combination of heavy and light valence bands, along with a high valley degeneracy, results in a large power factor under p-type doping. We also find that Mg is weakly bonded both within and between the layers, leading to low phonon group velocities. The vibrations of the Mg atoms are localized and make a significant contribution to phonon–phonon scattering. This high anharmonicity, coupled with low phonon group velocity, results in a low lattice thermal conductivity of κl = 0.5 W m−1 K−1 at room temperature, along the cross-plane direction. Combining excellent electronic transport properties and low κl, p-type Mg3Si2Te6 achieves figure-of-merit (zT) values greater than 1 at temperatures above 600 K. Specifically, a zT of 2.0 is found at 900 K along the cross-plane direction. Our findings highlight the importance of structural complexity and chemical bonding in electronic and phonon transport, providing guiding insights for further design of Si-based thermoelectrics.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{10044225,

title = {Detection and Measurement of Picoseconds-Pulsed Laser Energy Using a NbTiN Superconducting Filament},

author = {K. Harrabi and K. Gasmi and A. Mekki and H. Bahlouli and S. Kunwar and Milorad V. Milošević},

url = {https://ieeexplore.ieee.org/abstract/document/10044225},

doi = {10.1109/TASC.2023.3243193},

year  = {2023},

date = {2023-01-01},

urldate = {2023-01-01},

journal = {IEEE Transactions on Applied Superconductivity},

volume = {33},

number = {5},

pages = {1-5},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{ANDELKOVIC2023115607,

title = {Wave-packet propagation in a graphene geometric diode},

author = {M. Andelkovic and Kh. Yu. Rakhimov and A. Chaves and G. R. Berdiyorov and Milorad V. Milošević},

url = {https://www.sciencedirect.com/science/article/pii/S1386947722004301},

doi = {https://doi.org/10.1016/j.physe.2022.115607},

issn = {1386-9477},

year  = {2023},

date = {2023-01-01},

urldate = {2023-01-01},

journal = {Physica E: Low-dimensional Systems and Nanostructures},

volume = {147},

pages = {115607},

abstract = {Dynamics of electron wave-packets is studied using the continuum Dirac model in a graphene geometric diode where the propagation of the wave packet is favored in certain direction due to the presence of geometric constraints. Clear rectification is obtained in the THz frequency range with the maximum rectification level of 3.25, which is in good agreement with recent experiments on graphene ballistic diodes. The rectification levels are considerably higher for systems with narrower channels. In this case, the wave packet transmission probabilities and rectification rate also strongly depend on the energy of the incident wave packet, as a result of the quantum nature of energy levels along such channels. These findings can be useful for fundamental understanding of the charge carrier dynamics in graphene geometry diodes.},

keywords = {Continuum Dirac model, Graphene, Graphene geometric diode, Transmission probabilities, Wave packet propagation},

pubstate = {published},

tppubtype = {article}

}