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We assumed that significant enlargement of the functional properties of the family of quaternary ZrCuSiAs-like pnictide-oxides, often called also as 1111 phases, which are known now first of all as parent phases for new FeAs superconductors, may be achieved by replacement of nonmagnetic ions by magnetic ions in semiconducting ZrCuSiAs-like phases. We checked this assumption by means of first-principles FLAPW-GGA calculations using a wide-band-gap semiconductor YZnAsO doped with Mn, Fe, and Co as an example. Our main finding is that substitution of Mn, Fe, and Co for Zn leads to drastic transformations of electronic and magnetic properties of the parent material: as distinct from the non-magnetic YZnAsO, the examined doped phases YZn0.89Mn0.11AsO, YZn0.89Fe0.11AsO, and YZn0.89Co0.11AsO behave as a magnetic semiconductor, a magnetic half-metal or as a magnetic gapless semi-metal, respectively.
First-principles FLAPW-GGA band structure calculations were employed to examine the structural, electronic properties and the chemical bonding picture for four ZrCuSiAs-like Th-based quaternary pnictide oxides ThCuPO, ThCuAsO, ThAgPO, and ThAgAsO. Th
Multiferroics are materials where two or more ferroic orders coexist owing to the interplay between spin, charge, lattice and orbital degrees of freedom. The explosive expansion of multiferroics literature in recent years demon-strates the fast growi
The electronic structure and properties of PuO$_{2}$ and Pu$_{2}$O$_{3}$ have been studied from first principles by the all-electron projector-augmented-wave (PAW) method. The local density approximation (LDA)+$U$ and the generalized gradient approxi
The discovery of graphene makes it highly desirable to seek new two-dimensional materials. Through first-principles investigation, we predict two-dimensional materials of ReN$_{2}$: honeycomb and tetragonal structures. The phonon spectra establish th
We discuss the efficacy of evolutionary method for the purpose of structural analysis of amorphous solids. At present ab initio molecular dynamics (MD) based melt-quench technique is used and this deterministic approach has proven to be successful to