Todas as Publicações do INCT-MI

@article{Mahapatra2023,

title = {Paramagnetic two-dimensional silicon-oxide from natural silicates},

author = {Preeti Lata Mahapatra and Caique Campos de Oliveira and Gelu Costin and Suman Sarkar and Pedro A. S. Autreto and Chandra Sekhar Tiwary},

url = {https://iopscience.iop.org/article/10.1088/2053-1583/ad10b9/meta},

doi = {10.1088/2053-1583/ad10b9},

issn = {2053-1583},

year  = {2023},

date = {2023-12-12},

urldate = {2024-01-01},

journal = {2D Mater.},

volume = {11},

number = {1},

publisher = {IOP Publishing},

abstract = {Abstract

               Silicon dioxide’s potential for having magnetic properties is fascinating, as combining its electronic capabilities with magnetic response seems promising for spintronics. In this work, the mechanisms that drive the change from diamagnetic behavior in pure silicates like SiO2 to paramagnetic behavior in transition metal-doped silicates like Rhodonite silicate (CaMn3Mn(Si5O15)) are explored. This naturally occurring Rhodonite (R)-silicate was thinned down while retaining its magnetic properties by liquid-phase scalable exfoliation. Exfoliating R-silicate into the two-dimensional (2D) structure by LPE increases magnetic coercivity, and the internal resistance to demagnetization (ΔHc) up to ∼23.95 Oe compared to 7.08 Oe for its bulk phase. DFT spin-polarized calculations corroborate those findings and explain that the origin of the magnetic moment comes mainly from the Mn in the doped 2D silicate due to the asymmetrical components of the Mn d and Si p states in the valence band. This result is further illustrated by the spin component differential charge densities showing that Mn and Si atoms display a residual up spin charge. Rhodonite’s unusual magnetic behavior has considerable potential for spintronics, data storage, and sensing technologies. Understanding the complex relationships between the structural, magnetic, and electronic properties of silicates is essential for developing new materials and composites as well as for driving future research.},

keywords = {Condensed Matter Physics, General Chemistry, General Materials Science, Mechanical Engineering, Mechanics of Materials},

pubstate = {published},

tppubtype = {article}

}

@article{Focassio2023,

title = {Linear Jacobi-Legendre expansion of the charge density for machine learning-accelerated electronic structure calculations},

author = {Bruno Focassio and Michelangelo Domina and Urvesh Patil and Adalberto Fazzio and Stefano Sanvito},

doi = {10.1038/s41524-023-01053-0},

issn = {2057-3960},

year  = {2023},

date = {2023-12-00},

journal = {npj Comput Mater},

volume = {9},

number = {1},

publisher = {Springer Science and Business Media LLC},

abstract = {AbstractKohn–Sham density functional theory (KS-DFT) is a powerful method to obtain key materials’ properties, but the iterative solution of the KS equations is a numerically intensive task, which limits its application to complex systems. To address this issue, machine learning (ML) models can be used as surrogates to find the ground-state charge density and reduce the computational overheads. We develop a grid-centred structural representation, based on Jacobi and Legendre polynomials combined with a linear regression, to accurately learn the converged DFT charge density. This integrates into a ML pipeline that can return any density-dependent observable, including energy and forces, at the quality of a converged DFT calculation, but at a fraction of the computational cost. Fast scanning of energy landscapes and producing starting densities for the DFT self-consistent cycle are among the applications of our scheme.},

keywords = {Computer Science Applications, General Materials Science, Mechanics of Materials, Modeling and Simulation},

pubstate = {published},

tppubtype = {article}

}

@article{Deus2023,

title = {Stacking order effects on the energetics and electronic properties of n-doped graphene/h-BN van der Waals heterostructures on SiC(0001)},

author = {Dominike P. de Andrade Deus and João Marcelo J. Lopes and Roberto H. Miwa},

doi = {10.1016/j.carbon.2023.118244},

issn = {0008-6223},

year  = {2023},

date = {2023-09-00},

journal = {Carbon},

volume = {213},

publisher = {Elsevier BV},

keywords = {General Chemistry, General Materials Science},

pubstate = {published},

tppubtype = {article}

}

@article{DeSousa2023,

title = {Boron nitride nanotube peapods at ultrasonic velocity impacts: a fully atomistic molecular dynamics investigation},

author = {J M De Sousa and L D Machado and C F Woellner and M Medina and Pedro A. S. Autreto and D S Galvão},

doi = {10.1088/1361-648x/acd50b},

issn = {1361-648X},

year  = {2023},

date = {2023-08-23},

urldate = {2023-08-23},

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

volume = {35},

number = {33},

publisher = {IOP Publishing},

abstract = {Abstract

               Boron nitride nanotube peapods (BNNT-peapod) are composed of linear chains of C60 molecules encapsulated inside BNNTs, they were first synthesized in 2003. In this work, we investigated the mechanical response and fracture dynamics of BNNT-peapods under ultrasonic velocity impacts (from 1 km s−1 up to 6 km s−1) against a solid target. We carried out fully atomistic reactive molecular dynamics simulations using a reactive force field. We have considered the case of horizontal and vertical shootings. Depending on the velocity values, we observed tube bending, tube fracture, and C60 ejection. Furthermore, the nanotube unzips for horizontal impacts at certain speeds, forming bi-layer nanoribbons ‘incrusted’ with C60 molecules. The methodology used here is applicable to other nanostructures. We hope it motivates other theoretical investigations on the behavior of nanostructures at ultrasonic velocity impacts and aid in interpreting future experimental results. It should be stressed that similar experiments and simulations were carried out on carbon nanotubes trying to obtain nanodiamonds. The present study expands these investigations to include BNNT.},

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

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{PimentaMartins2023,

title = {Pressure tuning of minibands in MoS2/WSe2 heterostructures revealed by moiré phonons},

author = {Luiz G. Pimenta Martins and David A. Ruiz-Tijerina and Connor A. Occhialini and Ji-Hoon Park and Qian Song and Ang-Yu Lu and Pedro Venezuela and Luiz G. Cançado and Mário S. C. Mazzoni and Matheus J. S. Matos and Jing Kong and Riccardo Comin},

doi = {10.1038/s41565-023-01413-3},

issn = {1748-3395},

year  = {2023},

date = {2023-06-15},

journal = {Nat. Nanotechnol.},

publisher = {Springer Science and Business Media LLC},

keywords = {and Optics, Atomic and Molecular Physics, Bioengineering, Biomedical Engineering, Condensed Matter Physics, Electrical and Electronic Engineering, General Materials Science},

pubstate = {published},

tppubtype = {article}

}

@article{Oliveira2023b,

title = {Optimized 2D nanostructures for catalysis of hydrogen evolution reactions},

author = {Caique Campos de Oliveira and Pedro A. S. Autreto},

doi = {10.1557/s43580-023-00549-7},

issn = {2059-8521},

year  = {2023},

date = {2023-06-00},

urldate = {2023-06-00},

journal = {MRS Advances},

volume = {8},

number = {6},

pages = {307--310},

publisher = {Springer Science and Business Media LLC},

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

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{Carozo2023,

title = {Raman spectroscopy of a few layers of bismuth telluride nanoplatelets},

author = {Victor Carozo and Bruno R. Carvalho and Syed Hamza Safeer and Leandro Seixas and Pedro Venezuela and Mauricio Terrones},

doi = {10.1039/d3na00585b},

issn = {2516-0230},

year  = {2023},

date = {2023-00-00},

journal = {Nanoscale Adv.},

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

abstract = {Exploring the art of tailoring electronic and phonon properties in a few layers of Bi2Te3 crystals through layer variation with Raman spectroscopy.},

keywords = {and Optics, Atomic and Molecular Physics, Bioengineering, General Chemistry, General Engineering, General Materials Science},

pubstate = {published},

tppubtype = {article}

}