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We investigate spin-dependent transmission in a curved graphene superlattice of $N$ cells where each one is made up of four regions. The first is concave, and the third is convex, two arcs of circles separated by a distance $d$ from flat…
Metal/graphene interfaces generated by electrode deposition induce barriers or potential modulations influencing the electronic transport properties of graphene based devices. However, their impact on the local mechanical properties of…
We study the effects of metallic doping on the electronic properties of graphene using density functional theory in the local density approximation in the presence of a local charging energy (LDA+U). The electronic properties are sensitive…
Exchange interactions are a manifestation of the quantum mechanical nature of the electrons and play a key role in predicting the properties of materials from first principles. In density functional theory (DFT), a widely used approximation…
We consider graphene deposited on monolayers of such transition-metal dichalcogenides like MoSe$_2$, WSe$_2$, MoS$_2$, and WS$_2$. Our key objective is to study the impact of relative twist angle between the monolayers on the…
The versatility of self-attention mechanism earned transformers great success in almost all data modalities, with limitations on the quadratic complexity and difficulty of training. To apply transformers across different data modalities,…
Magic-angle twisted trilayer graphene (MATTG) recently exhibited robust superconductivity at a higher transition temperature (TC) than the bilayer version. With electric gating from both the top and bottom sides, the superconductivity was…
Graphene nanoribbon quantum dot qubits have been proposed as promising candidates for quantum computing applications to overcome the spin-decoherence problems associated with typical semiconductor (e.g. GaAs) quantum dot qubits. We perform…
The peculiar nature of electron scattering in graphene is among many exciting theoretical predictions for the physical properties of this material. To investigate electron scattering properties in a graphene plane, we have created a…
Understanding the properties of warm dense hydrogen is of key importance for the modeling of compact astrophysical objects and to understand and further optimize inertial confinement fusion (ICF) applications. The work horse of warm dense…
Motivated by recent progress in the realization of artificial gauge fields and $SU(N)$ Mott insulators using alkaline-earth-like atoms in optical lattices, we develop an unbiased $SU(N)$ real-space dynamical mean-field theory (DMFT)…
Lightly-doped rhombohedral multilayer graphene has recently emerged as one of the most promising material platforms for exploring electronic phases driven by strong Coulomb interactions and non-trivial band topology. This review highlights…
To date, endeavors in nanoscale spintronics are dominated by the use of single-electron or single-spin transistors having at their heart a semiconductor, metallic or molecular quantum dot who's localized states are non-spin-degenerate and…
Superconductor-to-metal transition with magnetic field and gate-voltage is studied in a Josephson junction array comprising of randomly distributed lead islands on exfoliated single-layer graphene with a back-gate. The low magnetic-field…
In this work, we investigate the adsorption of a single cobalt atom (Co) on graphene by means of the complete active space self-consistent field approach, additionally corrected by the second-order perturbation theory. The local structure…
A recently proposed density functional approach for steady-state transport through nanoscale systems (called i-DFT) is used to investigate junctions which are asymmetrically coupled to the leads and biased with asymmetric voltage drops. In…
In all theoretical treatments of electron transport through single molecules between two metal electrodes, a clear distinction has to be made between a coherent transport regime with a strong coupling throughout the junction and a Coulomb…
We show that graphene with Mn adatoms trapped at single vacancies feature spin-dependent Seebeck effect, thus enabling the use of this material for spin caloritronics. A gate potential can be used to tune its thermoelectric properties in a…
The design of better exchange-correlation functionals for Density Functional Theory (DFT) is a central challenge of modern electronic structure theory. However, current developments are limited by the mathematical form of the functional,…
The spin-field interaction is considered, in the context of the gauge fields/string correspondence, in the large 't Hooft coupling limit. The latter can be viewed as a WKB-type approximation to the AdS/CFT duality conjecture. Basic…