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>

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...