Related papers: Energetics of native point defects in GaN: a densi…
We present a systematic investigation of native point defects and oxygen impurities in GaAs using hybrid functional calculations. Defects are characterized by their structural, electronic, and optical properties. Under thermodynamic…
While most calculations on the properties of the ferromagnetic semiconductor GaAs:Mn have focussed on isolated Mn substituting the Ga site (Mn$_{Ga}$), we investigate here whether alternate lattice sites are favored and what the magnetic…
The bandgap constitutes a challenging problem in density functional theory (DFT) methodologies. It is known that the energy gap values calculated by common DFT approaches are underestimated. The bandgap was also found to be related to the…
The presence of a point defect typically breaks the stoichiometry in a semiconductor. For example, a vacancy on an A-site in an AB compound makes the crystal B-rich. As the stoichiometry changes, so do the chemical potentials. While the…
The electronic properties of graphene zig-zag nanoribbons with electrostatic potentials along the edges are investigated. Using the Dirac-fermion approach, we calculate the energy spectrum of an infinitely long nanoribbon of finite width…
Using atomistic quantum simulation based on a tight binding model, we investigate the formation of energy gap Eg of graphene nanomesh (GNM) lattices and the transport characteristics of GNM-based electronic devices (single potential barrier…
Density-functional studies of the electron states in the dilute magnetic semiconductor GaN:Mn reveal major differences for the case of the Mn impurity at the substitutional site Mn_Ga versus the interstitial site Mn_I. The splitting of the…
We develop a theory of energy relaxation in semiconductors and insulators highly excited by the long-acting external irradiation. We derive the equation for the non-equilibrium distribution function of excited electrons. The solution for…
We report first-principles density-functional theory studies of native point defects and defect complexes in olivine-type LiFePO4, a promising candidate for rechargeable Li-ion battery electrodes. The defects are characterized by their…
Density functional theory calculations are used to investigate the electronic structures of localized states at reconstructed armchair graphene edges. We consider graphene nanoribbons with two different edge types and obtain the energy band…
Defect physics of europium (Eu) doped GaN is investigated using first-principles hybrid density-functional defect calculations. This includes the interaction between the rare-earth dopant and native point defects (Ga and N vacancies) and…
Lanthanum nitride (LaN) has attracted research interest in catalysis due to its ability to activate the triple bonds of N$_2$ molecules, enabling efficient and cost-effective synthesis of ammonia from N$_2$ gas. While exciting progress has…
We report calculated, electronic and related properties of wurtzite and zinc blende gallium nitrides (w-GaN, zb-GaN). We employed a local density approximation (LDA) potential and the linear combination of atomic orbital (LCAO) formalism.…
We study the ground--state shell correction energy of a fermionic gas in a mean--field approximation. Considering the particular case of 3D harmonic trapping potentials, we show the rich variety of different behaviors (erratic, regular,…
The stability of graphene nanoribbons in the presence of typical atmospheric molecules is systematically investigated by means of density functional theory. We calculate the edge formation free energy of five different edge configurations…
We present a comprehensive study of the vacancy in bulk silicon in all its charge states from 2+ to 2-, using a supercell approach within plane-wave density-functional theory, and systematically quantify the various contributions to the…
We report a first-principles study on electronic structures of the deformed armchair graphene nanoribbons (AGNRs). The variation of the energy gap of AGNRs as a function of uniaxial strain displays a zigzag pattern, which indicates that the…
We consider the effect of imperfect nesting in quasi-one-dimensional unconventional density waves in the case, when the imperfect nesting and the gap depends on the same wavevector component. The phase diagram is very similar to that in a…
Convergence of density-functional supercell calculations for defect formation energies, charge transition levels, localized defect state properties, and defect atomic structure and relaxation is investigated using the arsenic split…
Herein, we present a detailed study of the structural, optical, and electrochemical responses of Gd$_2$O$_3$ doped with nickel zinc ferrite nanoparticles. Doping of Ni$_{0.5}$Zn$_{0.5}$Fe$_2$O$_4$ nanoparticles to Gd$_2$O$_3$ powder was…