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Structural, electronic properties and the features of chemical bonding in layered 1111-oxyarsenides LaRhAsO and LaIrAsO: ab initio modeling
V. V. Bannikov, I. R. Shein
The comparative study of structural, electronic properties, topology of the Fermi surface, and the features of chemical bonding in layered 1111-oxyarsenides LaRhAsO and LaIrAsO has…
Electronic, magnetic properties and correlation effects in the layered quaternary iron oxyselenide Na2Fe2Se2O from first principles
D. V. Suetin, I. R. Shein, A. L. Ivanovskii
By means of the first-principle calculations, we have investigated electronic, magnetic properties and correlation effects for the newly discovered layered oxyselenide Na2Fe2Se2O.…
Electronic band structure and inter-atomic bonding in layered 1111-like Th-based pnictide oxides ThCuPO, ThCuAsO, ThAgPO, and ThAgAsO from first principles calculations
V. V. Bannikov, I. R. Shein, A. L. Ivanovskii
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-bas…
Magnetic and electronic properties of nitrogen-doped lanthanum sesquioxide La2O3 as predicted from first principles
V. V. Bannikov, I. R. Shein, A. L. Ivanovskii
Using the ab initio FLAPW-GGA method we examine the electronic and magnetic properties of nitrogen-doped non-magnetic sesquioxide La2O3 emphasizing the role of doping sites in the…
Elastic and electronic properties of hexagonal rhenium sub-nitrides Re3N and Re2N in comparison with hcp-Re and wurtzite-like rhenium mononitride ReN
V. V. Bannikov, I. R. Shein, A. L. Ivanovskii
Very recently, two new hexagonal rhenium sub-nitrides Re3N and Re2N, which belong to a rather rare group of known metal-rich (M/N > 1) nitrides of heavy 4d,5d metals, have been suc…
Atomic structure and electronic properties of nanotubes of layered iron-based superconductors
I. R. Shein, A. N. Enyashin, A. L. Ivanovskii
The atomic models of nanotubes for layered FeSe, LiFeAs, SrFe2As2, and LnFeAsO - the parent phases of so-called 11, 111, 122, and 1111 groups of newly discovered family of iron-bas…