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.
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.