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...