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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…
Electronic band structures and intra-atomic interactions in layered quaternary oxyarsenides LaZnAsO and YZnAsO
V. V. Bannikov, I. R. Shein, A. L. Ivanovskii
First-principle FLAPW-GGA band structure calculations are employed to obtain the structural, electronic properties and chemical bonding picture for two related layered phases, name…