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We study electronic, charge, and magnetic properties of twisted bilayer graphene with fillings $2\leq n\leq 6$ per moire unit cell within the recently introduced formulation of extended dynamical mean-field theory (E-DMFT) for…
Using computational and theoretical approaches, we investigate the snap-through transition of buckled graphene membranes. Our main interest is related to the possibility of using the buckled membrane as a plate of capacitor with memory…
We describe scanning tunneling spectroscopy (STS) measurements performed on individual cobalt (Co) atoms deposited onto backgated graphene devices. We find that Co adatoms on graphene can be ionized by either the application of a global…
The nature of the correlated phases found in some graphene heterostructures is under debate. We use dynamical mean-field theory (DMFT) to analyze the effect of local correlations close to half-filling on one of such systems, the ABC…
Analytical gradients of the total energy are provided for local density and generalized-gradient hybrid approximations to generalized Kohn-Sham spin-current density functional theory (SCDFT). It is shown that gradients may be determined…
The electrostatic gating effects on molecular transistors are investigated using the density functional theory (DFT) combined with the nonequilibrium Green's function (NEGF) method. When molecular energy levels are away from the Fermi…
As part of a project to obtain better optical response functions for nano materials and other systems with strong excitonic effects we here calculate the exchange-correlation (XC) potential of density-functional theory (DFT) at a level of…
Graphene is a nonmagnetic semimetal and cannot be directly used as electronic or spintronic devices. We demonstrate that graphene quantum dots (GQDs) can exhibit strong edge magnetism and tunable energy gaps due to the presence of localized…
Controlling the spin transport at the single-molecule level, especially without the use of ferromagnetic contacts, becomes a focus of research in spintronics. Inspired by the progress on atomic-level molecular synthesis, through…
We present the combination of Density Functional Theory (DFT) and Dynamical Mean Field Theory (DMFT) for computing the electron transmission through two-terminals nanoscale devices. The method is then applied to metallic junctions…
The magnetic proximity effect can induce a spin dependent exchange shift in the band structure of graphene. This produces a magnetization and a spin polarization of the electron/hole carriers in this material, paving the way for its use as…
We study graphene ferromagnet/superconductor/ferromagnet (F/S/F) nanostructures via a microscopic self-consistent Dirac Bogoliubov-de Gennes formalism. We show that as a result of proximity effects, experimentally accessible spin switching…
We calculate, via spin density functional theory (SDFT) and exact diagonalization, the eigenstates for electrons in a variety of external potentials, including double and triple dots. The SDFT calculations employ realistic wafer profiles…
We analyze the various approaches to construct exchange-correlation functionals which are able to describe states of definite spin multiplicity in the DFT realm and outline the characteristics of possible functionals consistent with the…
Graphene is a light material for long-distance spin transport due to its low spin-orbit coupling, which at the same time is the main drawback to exhibit a sizeable spin Hall effect. Decoration by light atoms has been predicted to enhance…
Graphene sandwiched between semiconducting monolayers of ferromagnet Cr$_2$Ge$_2$Te$_6$ and transition-metal dichalcogenide WS$_2$ acquires both spin-orbit (SO), of valley-Zeeman and Rashba types, and exchange couplings. Using…
We consider the superconducting and Mott-insulating states for the twisted bilayer graphene, modeled as two narrow-band system of electrons with appreciable intraatomic Coulomb interactions. The interaction induces kinetic exchange which…
We report a successful measurement of the magnetic field-induced spin singlet-triplet transition in silicon-based coupled dot systems. Our specific experimental scheme incorporates a lateral gate-controlled Coulomb-blockaded structure in Si…
Kohn-Sham density functional theory (DFT) is nowadays widely used for electronic structure theory simulations, and the accuracy and efficiency of DFT rely on approximations of the exchange-correlation functional. By inclusion of the kinetic…
Controlling magnetism of transition metal atoms by pairing with $\pi$ electronic states of graphene is intriguing. Herein, through first - principle computation we explore the possibility of switching magnetization by forming the…