A first-principles study has been performed to evaluate the electronic and optical properties of wurtzite Zn<Subscript>1-x</Subscript>Mg<Subscript>x</Subscript>O. Substitutional doping is considered with Mg concentrations of x=0, 0.0625, 0.125, 0.1875 and 0.25, respectively. Mg incorporation can induce band gap widening due to the decrease...</subscript></subscript>

We present a hybrid multiscale method for coupling quantum mechanicsto empirical molecular dynamics, which is named as hybrid energydensity method. In this approach, quantum mechanical treatment isspatially confined to a small region, surrounded by a largermolecular mechanical region. A unified...

Electric-field gradient (EFG) and asymmetry parameter (η) at all oxygen and copper sites of nonsuperconducting PrBa<Subscript>2</Subscript>Cu<Subscript>3</Subscript>O<Subscript>7</Subsc ript> (Pr123) compound were calculated using the full-potential (linearized)-augmented-plane-wave plus local orbitals method. Exchange and correlation effects were treated by...<//subsc></subscript></subscript></subscript>

First principles calculations have been performed within the framework of density functional theory to investigate the structural, electronic and optical properties of all four possible B1, B2, B3 and B4 phases of CaS. Apart from the standard local density approximation (LDA) and GGA (PBE), a...

Motivated by current interest in strongly correlated quasi-one-dimensional (1D) Luttinger liquids subject to axial confinement, we present a novel density-functional study of few-electron systems confined by power-low external potentials inside a short portion of a thin quantum wire. The theory...

We present a theoretical study of the structural properties, namely lattice constant, bulk modulus and its pressure derivative of zinc-blende Ga<Subscript>x</Subscript>In<Subscript>1-x</Subscript>N. The calculations are performed using first-principles calculations in the framework of the density-functional-theory within the local density...</subscript></subscript>

The brittle and elastic properties of the B2-MgRE (RE=Sc, Y, Ce, Pr, Nd, Gd, Tb, Dy, Ho, Er) intermetallics have been investigated using first-principles density functional calculations. The calculated equilibrium lattice constants and enthalpies of formation are in overall agreement with the...