FIRST-PRINCIPLE INVESTIGATION OF DOPING EFFECTS ON ELECTRONIC, ELASTIC,THERMAL AND OPTICAL PROPERTIES OF CoFe2O4

The oxides with spinel structure are interesting materials responsible for useful device applications due to their promising chemical and physical properties achievable in accommodation of foreign citations. Partial substitution of iron with transition metals like Zn, Zr, Cd in CoFe2O4 might change their structural, electronic, optical and thermal properties that influence various applications. The first principle ab initio study of on the doping effect of such transition metal elements in cobalt ferrite has been performed in this work. The bulk modulus and ductility of CoFe2O4 are 233GPa and 0.21 where as that of CoFe1.8Cd0.2O4 are reported to be 251 GPa and 0.14 respectively. The Debye temperature of CoFe2O4 increase with pressure but that of CoFe1.8Zn0.2O4 is reported to be almost constant with pressure. The pressure dependence Cv and Cp of CoFe1.8Zn0.2O4 also shows anomalous behavior.

Keywords:

Elastic properties , Electronic properties , GGA , Optical properties , Thermal properties