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We have investigated the electronic structure and the Fermi surface of SnO using density functional theory (DFT) calculations within recently proposed exchange-correlation potential (PBE+mBJ) at ambient conditions and high pressures up to…
We present a density-functional theory (DFT) approach to the study of the phase diagram of the maximum density droplet (MDD) in two-dimensional quantum dots in a magnetic field. Within the lowest Landau level (LLL) approximation, analytical…
Recent transient absorption experiments on CdS nanorods suggest that photoexcited holes rapidly trap to the surface of these particles and then undergo diffusion along the rod surface. In this paper, we present a semiperiodic DFT model for…
The structural, cohesive, electronic and optical properties of mixed SiGe:H quantum dots are studied by Density Functional Theory (DFT) calculations on a representative ensemble of medium size nanoparticles of the form…
Density functional theory (DFT) became a universal approach to compute ground-state and excited configurations of many-electron systems held together by an external one-body potential in condensed-matter, atomic, and molecular physics. At…
The presence of interface states at the MOS interface is a well-known cause of device degradation. This is particularly true for ultra-scaled FinFET geometries where the presence of a few traps can strongly influence device behavior.…
Due to the large surface-to-volume ratio, surface trap states play a dominant role in the optoelectronic properties of nanoscale devices(1-6). Understanding the surface trap states allows us to properly engineer the device surfaces for…
With the advent of new synthesis and large-scale production technologies, nanostructured gas-adsorbent materials (GAM) like carbon nanocomposites and metal-organic frameworks are becoming increasingly more influential in our everyday lives.…
Multiconfiguration pair-density functional theory (MC-PFDT) has previously been applied successfully to carry out ground-state and excited-state calculations. However, because it includes no interaction between electronic states, MC-PDFT…
Diamond defects are among the most promising qubits. Modelling their properties through accurate quantum mechanical simulations can further their development into robust units of information. We use the recently developed capped density…
Partition Density Functional Theory (P-DFT) is a density embedding method that partitions a molecule into fragments by minimizing the sum of fragment energies subject to a local density constraint and a global electron-number constraint. To…
In recent years, the investigation of novel materials for various technological applications has gained much importance in materials science research. Tri-molybdenum phosphide (Mo3P), a promising transition metal phosphide (TMP), has…
We investigate the electrostatic confinement of charge carriers in a gapped graphene quantum dot in the presence of a magnetic flux. The circular quantum dot is defined by an electrostatic gate potential delimited in an infinite graphene…
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…
The electronic structure of InAs quantum dots covered with the GaAs(1-y)Sb(y) strain reducing layer has been studied using the k.p theory. We explain previous experimental observations of the red shift of the photoluminescence emission with…
We study electronic structures of two-dimensional quantum dots in high magnetic fields using the density-functional theory (DFT) and the exact diagonalization (ED). With increasing magnetic field, beyond the formation of the totally…
The Kondo effect and the Fano-Kondo effect are important phenomena that have been observed in quantum dots (QDs). We theoretically investigate the transport properties of a coupled QD system in order to study the possibility of detecting a…
In order to obtain a reasonably accurate and easily implemented approach to many-electron calculations, we will develop a new Density Functional Theory (DFT). Specifically, we derive an approximation to electron density, the first term of…
Control of dopants in silicon remains the most important approach to tailoring the properties of electronic materials for integrated circuits, with Group V impurities the most important n-type dopants. At the same time, silicon is finding…
We investigate magneto-transport through a 1.6 \mu m wide quantum dot (QD) with adjacent charge detector, for different integer filling factors in the QD and constrictions. When this system is operated as a Fabry-P\'erot interferometer,…