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The magnetic properties of Mg-doped BiFeO3 (BFO) with and without oxygen vacancies are studied through first-principles calculations. The Mg-doping prefers to occupy the ferromagnetic planes and produ...
We present a first-principles theory to compute radiation properties of ultra-high quality factor photonic crystal (PC) cavities using a basis of bound PC waveguide states. This method is used to comp...
We report a first principles investigation of photocurrent generation by graphene PN junctions. The junctions are formed by either chemically doping with nitrogen and boron atoms, or by controlling ga...
Turbulence driven zonal flows play an important role in fusion devices since they improve plasma confinement by limiting the level of anomalous transport. Current theories mostly focus on flow excitat...
We report first principles studies of the hypothetical compound Bi6Ti4O17, which is an alternate stacking of the ferroelectric Bi4Ti3O12. We find that this compound is ferroelectric, similar to Bi4Ti3...
We evaluate the performances of ab initio GW calculations for the ionization energies and HOMOLUMOgaps of thirteen gas phase molecules of interest for organic electronic and photovoltaic applications,...
First-principles modeling of a GeO2/Ge(001) interface reveals that sixfold GeO2, which is derived from cristobalite and is different from rutile, dramatically reduces the lattice mismatch at the inter...
We report on first principles calculations of the anisotropy of the intrinsic spin Hall conductivity (SHC) in nonmagnetic hcp metals and in antiferromagnetic Cr. For most of the metals of this study w...
Using the full potential linearized augmented plane wave plus local orbitals method we determine ab-initio the lattice parameters of tetragonally distorted Co2TiSn in the L21 structure. The tetragonal...
Based on first-principle FLAPW-GGA calculations, we have investigated structural and electronic properties of the recently synthesized tetragonal (space group P4/nmm) nickel-based pnictide oxide super...
We used rst-principles methods to perform a systematic search for potentially-stable phases of multiferroic BiFeO3. We considered a simulation cell compatible with the atomic distortions that are mos...
We investigate the eld emission properties of nitrogenated and boronated carbon nanotubes using time-dependent density functional theory, were the wave function propagation is performed using the Cra...
Results of first principles modelling of interactions graphene and graphite with iron impurities predict the colossal difference between these two carbon allotropes. Insertion of the iron atoms betw...
We report a computationally tractable approach to first principles investigation of time-dependent current of molecular devices under a step-like pulse. For molecular devices, all the resonant states ...
Density-functional theory based first principles calculations are performed to study the effects of external uniaxial strain on the electronic states of Si/Ge core-shell nanowires along the [110] dire...

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