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This paper reviews the theoretical work undertaken using density functional theory (DFT) to explore graphene's interactions with its surroundings. We look at the impact of substrates, gate dielectrics and edge effects on the properties of…
Studying the electrical and structural properties of the interface of the gate oxide (SiO2) with silicon carbide (4H-SiC) is a fundamental topic, with important implications for understanding and optimizing the performances of…
We present a microscopic model for calculating the AC conductivity of a finite length line junction made up of two counter or co-propagating single mode quantum Hall edges with possibly different filling fractions. The effect of…
To extend the applicability of density functional theory for superconductors (SCDFT) to systems with significant particle-hole asymmetry, we construct a new exchange-correlation kernel entering the gap equation. We show that the kernel is…
The ordering of Na ions in Na$_x$CoO$_2$ is investigated systematically by combining detailed density functional theory (DFT) studies with model calculations. Various ground state ordering patterns are identified, and they are in excellent…
Two-dimensional semiconductors are structurally ideal channel materials for the ultimate atomic electronics after silicon era. A long-standing puzzle is the low carrier mobility ({\mu}) in them as compared with corresponding bulk…
The two-dimensional electron liquid, at the (001) interface between band insulators {L}a{A}l{O}$_3$ and {S}r{T}i{O}$_3$, undergoes Lifshitz transition as the interface is doped with carriers. At a critical carrier density, two new orbitals…
Surface damage caused by ionizing radiation in SiO$_2$ passivated silicon particle detectors consists mainly of the accumulation of a positively charged layer along with trapped-oxide-charge and interface traps inside the oxide and close to…
The structural and electronic properties of the carbonyl sulfide dimer anion are calculated using density functional theory within a pseudopotential method. Three geometries are optimized and investigated: C2v and C2 symmetric, as well as…
We report the density-functional calculations that systematically clarify the stable forms of carbon-related defects and their energy levels in amorphous SiO$_2$ using the melt-quench technique in molecular dynamics. Considering the…
a-Quartz surfaces functionalized with hydroxyl and methyl groups provide a versatile platform for controlling interfacial properties critical to applications such as catalysis, protective coatings, and energy conversion. The arrangement of…
The theory of the 2k_F and 4k_F instabilities in quarter-filled band organic conductors is revisited. The phase angles of the 2k_F bond and charge density waves are shown to change as electron correlation is turned on, and this switching of…
Aluminum oxide (Al2O3) has been grown by atomic layer deposition on n-type 4H-SiC with and without a thin silicon dioxide (SiO2) intermediate layer. By means of Capacitance Voltage and Thermal Dielectric Relaxation Current measurements, the…
We have investigated the electronic structure of Ba$_5$AlIr$_2$O$_{11}$ within the density functional theory using the generalized gradient approximation while considering strong Coulomb correlations in the framework of the fully…
Charge and spin density distributions are studied within a nano-ring structure endowed with Rashba and Dresselhaus spin orbit coupling (SOI). For a small number of interacting electrons, in the presence of an external magnetic field, the…
We investigate theoretically the transport properties of the side-coupled double quantum dots in connection with the experimental study of Sasaki {\it et al.} Phys.Rev.Lett.{\bf 103}, 266806 (2009). The novelty of the set-up consists in…
We found that a surface state induced by hydrogenation on the surface of SrTiO$_{3}$(001) (STO) did not obey the rigid band model, which was confirmed by in situ electrical resistivity measurements in ultrahigh vacuum. With exposure of…
Recently, it was established that a two-dimensional electron system can arise at the interface between two oxide insulators LaAlO3 and SrTiO3. This paradigmatic example exhibits metallic behaviour and magnetic properties between…
We analyze the effect of low dimensionality on the electrical conductivity ({\sigma}) and Seebeck coefficient (S) in ultra-narrow Si nanowires (NWs) by employing atomistic considerations for the electronic structures and linearized…
The transport of fluids at the nanoscale is fundamental to manifold biological and industrial processes, ranging from neurotransmission to ultrafiltration. Yet, it is only recently that well-controlled channels with cross-sections as small…