AbstractsChemistry

newlineThe thesis deals with the self consistent electronic band structure calculations performed on a number of binary inter metallic materials The objective of the present work is the study of the structural electronic magnetic, thermal and superconducting properties of some of the transition metal based compounds The systems studied are V3X X Ga Sb Au and V6GaSb compounds HfX2 X Tc Re Os compounds and ZrX2 X V Re Os compounds In this work the electronic band structure calculations are performed on a number of inter metallic compounds at their equilibrium and compressed volumes The tight binding linear muffin tin orbital TB LMTO method within the atomic sphere approximation ASA was used for this purpose newlineThe V3X X Ga Sb and Au and V6GaSb compounds crystallize in A3B type structure The electronic ground state thermal and superconducting properties of A3B based intermetallic compounds in cubic structures are presented The structural stability of these compounds is also studied At higher energies there is a hybridization of the d bands of the vanadium with the p bands of other elements The density of states DOS at the Fermi energy is found to be strongly influenced by the Sb concentration and decreases increase with the increase of the Sb Ga content newline%%%reference p123-136.