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A dipolar gate alternative to the exchange gate based Kane quantum computer is proposed where the qubits are electron spins of shallow group V donors in silicon. Residual exchange coupling is treated as gate error amenable to quantum error…
These are introductory lectures to some aspects of the physics of strongly correlated electron systems. I first explain the main reasons for strong correlations in several classes of materials. The basic principles of dynamical mean-field…
Transition-metal compounds (TMCs) with open-shell d-electrons are characterized by a complex interplay of lattice, charge, orbital, and spin degrees of freedom, giving rise to a diverse range of fascinating applications. Often exhibiting…
We present a density functional theory (DFT) for lattice models with local electron-electron (e-e) and electron-phonon (e-ph) interactions. Exchange-correlation potentials are derived via dynamical mean field theory for the…
Quantum mechanical methods based on the density functional theory (DFT) offer a realistic possibility of first-principles design of organic donor-acceptor systems and engineered band-gap materials. This promise is contingent upon the…
We apply a circularly and linearly polarized terahertz field on a monolayer of graphene taking into account spin-orbit interactions of the intrinsic and Rashba type. It turns out that the field can not only be used to induce a gap in the…
We discuss an efficient scheme for obtaining spin-polarized quasi-particle excitation energies within the general framework of the density functional theory (DFT). Our approach is to correct the DFT eigenvalues via the electrostatic energy…
Wavefunction and interaction effects in the addition spectrum of a Coulomb blockaded many electron quantum ring are investigated as a function of asymmetrically applied gate voltages and magnetic field. Hartree and exchange contributions to…
The carrier density in tens of nanometers thick graphite samples (multi-layer-graphene, MLG) has been modified by applying a gate voltage ($V_g$) perpendicular to the graphene planes. Surface potential microscopy shows inhomogeneities in…
Unique electronic spin textures in topological states of matter are promising for emerging spin-orbit driven memory and logic technologies. However, there are several challenges related to the enhancement of their performance, electrical…
We present a multi-scale density functional theory (DFT) informed molecular dynamics and tight-binding (TB) approach to capture the interdependent atomic and electronic structures of twisted bilayer graphene. We calibrate the flat band…
Coarse-grained spin density functional theory (SDFT) is a version of SDFT which works with number/spin densities specified to a limited resolution --- averages over cells of a regular spatial partition --- and external potentials constant…
We calculate the electronic structure and magnetic properties of hydrogenated graphite surfaces using van der Waals density functional theory (DFT) and model Hamiltonians. We find, as previously reported, that the interaction between…
In this work, we study the synergistic correlated states in two distinct types of interacting electronic systems coupled by interlayer Coulomb interactions. We propose that this scenario can be realized in a type of Coulomb-coupled…
We demonstrate in the present study that self-consistent calculations based on the self-energy functional theory (SFT) are possible for the electronic structure of realistic systems in the context of quantum chemistry. We describe the…
Tunnelling of electrons in graphene-based junctions is studied theoretically. Graphene is assumed to be deposited either directly on a ferromagnetic insulator or on a few atomic layers of boron nitride which separate graphene from a…
The demand for compact, high-speed and energy-saving circuitry urges higher efficiency of spintronic devices that can offer a viable alternative for the current electronics. The route towards this goal suggests implementing two-dimensional…
Atomistic density functional theory (DFT) calculations of the capacitance between a metallic cylindric gate and a carbon nanotube (CNT) are reported. Results stressing the predominant effect of quantum capacitance in limiting or even…
Thermoelectric devices at the nanoscale offer promising routes for on-chip refrigeration and waste-heat recovery, yet most semiconductor-based implementations suffer from limited tunability and narrow operational ranges. We introduce a…
Kane and Mele predicted that in presence of spin-orbit interaction graphene realizes the quantum spin Hall state. However, exceptionally weak intrinsic spin-orbit splitting in graphene ($\approx 10^{-5}$ eV) inhibits experimental…