Abstract The wurtzite (wz) structure of CdS is analysed using density functional theory within the generalized gradient approximation (GGA) and Hubbard correction (GGA+U). total energy convergence evaluation carried out concerning cut-off (ecutwfc) k-point sampling. geometry optimization wz-CdS calculated force minimization process, which based on Broyden-Fletcher-Goldfarb-Shanno (BFGS) algorit...

The precise determination of the stability different martensitic phases is an essential task in successful design (magnetic) shape memory alloys. We evaluate effect electron delocalization correction on predictive power density functional theory for Ni-Mn-Ga, prototype magnetic compound. Using corrected Hubbard-model-based generalized gradient approximation (GGA+U), we varied Coulomb repulsion ...

We have carried out a theoretical study of the electronic structure and magnetic properties of both bulk and supercell slab CeCo2. The calculations are based on first-principles density functional theory with generalized gradient approximation (GGA) and also with the GGA+U scheme. Both GGA and GGA+U calculations predict bulk CeCo2 to be nonmagnetic, in agreement with experiments. However, calcu...

The potential energy surface of the Fe dimer is investigated on the basis of density functional theory in the generalized gradient approximation (GGA). Electron correlation effects are taken into account explicitly within the GGA+U approach. We find a value of 2.20 eV for the Coulomb repulsion parameter U to describe the Fe dimer best, yielding a 9 Sigma(g)- ground state with an interatomic sep...

Density-functional theory calculations reveal that the compensation mechanism at the isolated n-type interface in LaAlO3 /SrTiO3 superlattices involves both ionic and electronic degrees of freedom. Strong polar distortions screen the local electric field and reduce the band discontinuity across the interface. We find that the electronic reconstruction depends sensitively on whether structural o...

The electronic structure and properties of cerium oxides CeO2 and Ce2O3 have been studied in the framework of the LDA+U and GGA PW91 +U implementations of density functional theory. The dependence of selected observables of these materials on the effective U parameter has been investigated in detail. The examined properties include lattice constants, bulk moduli, density of states, and formatio...

We have systematically investigated the influence of oxygen vacancy defects on the structural, electronic and magnetic properties of La(1-x)Sr(x)MnO3 (x = 1/3) film by means of ab initio calculations using bare GGA as well as GGA+U formalism, in the latter of which, the on-site Coulombic repulsion parameter U for Mn 3d orbital has been determined by the linear response theory. It is revealed th...

In this work we critically evaluate methods for treating electron correlation effects in multicomponent carbides using a GGA + U framework, addressing doubts from previous works on the usability of density functional theory in the design of magnetic MAX phases. We have studied the influence of the Hubbard U-parameter, applied to Cr 3d orbitals, on the calculated lattice parameters, magnetic mom...