A first principles study on newly proposed (Ca/Sr/Ba)Fe₂Bi₂ compounds with their parent compounds

Abstract

The structural, electronic, bonding and magnetic properties of newly proposed iron-based compounds viz., CaFe₂Bi₂, SrFe₂Bi₂, BaFe₂Bi₂ with their Fermi surface topology are reported here for the first time by means of first principles calculation. All these properties of newly proposed compounds are compared and analysed along with their respective parent compounds namely (Ca,Sr,Ba)Fe₂As₂.

Keywords:

• ‘122’ compounds
• Iron pnictides
• Fermi surface
• Magnetic moment

Acknowledgement

The authors express their gratitude to Dr M. Rajagopalan, Anna University, Chennai, Dr P. Ch. Sahu and Dr N. V. Chandra Shekar, Condensed Matter Physics Division, Materials Science Group, IGCAR, Kalpakkam for their valuable suggestions.