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We investigate quantum coherence of electron spin transported through a semiconductor spintronic device, where spins are envisaged to be controlled by electrical means via spin-orbit interactions. To quantify the degree of spin coherence,…
The journey of theoretical study on semiconductors is reviewed in a non-conventional way. We have started with the basic introduction of Hartree-Fock method and introduce the fundamentals of Density Functional Theory (DFT). From the oldest…
We study the transport of electrons through a long quantum wire connecting two bulk leads. As the electron density in the wire is lowered, the Coulomb interactions lead to short-range crystalline ordering of electrons. In this Wigner…
We investigate a spin-full double quantum dot (DQD) coupled to the leads in a pseudospin valve configuration. The interplay of interaction and interference produces in the stability diagram a rich variety of resonances, modulated by the…
We consider tunneling transport through a Mn$_{12}$ molecular magnet using spin density functional theory. A tractable methodology for constructing many-body wavefunctions from Kohn-Sham orbitals allows for the determination of…
Density functional theory (DFT), the most widely adopted method in modern computational chemistry, fails to describe accurately the electronic structure of strongly correlated systems. Here we show that DFT can be formally and practically…
We provide a theoretical description of diffusive charge and spin transport in hybrid devices containing altermagnets. Based on recently derived drift--diffusion equations for coupled charge and spin dynamics and general boundary…
Here, we report orbital-free density-functional theory (OF DFT) molecular dynamics simulations of the displacement cascade in aluminum. The electronic effect is our main concern. The displacement threshold energies are calculated using OF…
We have measured the differential conductance dI/dV of individual multi-wall carbon nanotubes (MWNT) of different lengths. A cross-over from wire-like (long tubes) to dot-like (short tubes) behavior is observed. dI/dV is dominated by random…
The magnetic ground state of FeRh is highly sensitive towards the lattice constant. This, in addition to partially filled d-shells of Fe and Rh, posed a significant challenge for Density Functional Theory (DFT) calculations in the past.…
We use spin-density-functional theory (SDFT) ab initio calculations to theoretically explore the possibility of achieving useful gate control over exchange coupling between cobalt clusters placed on a graphene sheet. By applying an electric…
We introduced a new electron density n({\epsilon}) by projecting the spatial electron density n(r) onto the energy coordinate {\epsilon} defined with the external potential \upsion (r) of interest. Then, a density functional theory (DFT)…
We analyze the effective $g^*$ factors and their dependence on the orientation of the external magnetic field for a quantum point contact defined in the two-dimensional electron gas. The paper simulates the experimental procedure for…
Most realistic calculations of moderately correlated materials begin with a ground-state density functional theory (DFT) calculation. While Kohn-Sham DFT is used in about 40,000 scientific papers each year, the fundamental underpinnings are…
Two-dimensional van der Waals (vdW) ferromagnets drive the advancement in spintronic applications and enable the exploration of exotic magnetism in low-dimensional systems. The entanglement of dual $-$ localized and itinerant $-$ nature of…
Adsorbed transition metal atoms can have partially filled $d$- or $f$-shells due to strong on-site Coulomb interaction. Capturing all effects originating from electron correlation in such strongly correlated systems is a challenge for…
We study the nature of spin excitations of individual transition metal atoms (Ti, V, Cr, Mn, Fe, Co and Ni) deposited on a Cu$_2$N/Cu(100) surface using both spin-polarized density functional theory (DFT) and exact diagonalization of an…
We apply Density Functional Theory (DFT) and the DFT+U technique to study the adsorption of transition metal porphine molecules on atomistically flat Au(111) surfaces. DFT calculations using the Perdew-Burke-Ernzerhof (PBE) exchange…
Diffusion is a dissipative transport phenomenon ubiquitously present in nature. Its details can now be analysed with modern effective field theory (EFT) techniques that use the closed-time-path (or Schwinger-Keldysh) formalism. We discuss…
We consider electronic current transport through a ballistic one-dimensional quantum wire connected to two ferromagnetic leads. We study the effects of the spin-dependence of interfacial phase shifts (SDIPS) acquired by electrons upon…