A DFT study of structural and electronic properties of spinel ferrite CdFe2O4

Abstract

A density functional theory (DFT) study of structural and electronic properties of Spinel ferrite CdFe₂O₄ is done here by using computer code WIEN2k. Structural characteristics like lattice constant, bulk modulus, ground state volume and ground state energy are determined by using exchange correlation approximations LDA, PBE-GGA and WC-GGA. Lattice constant measured by PBE-GGA is agreed well with the experimental results. All three types of approximations reveal that CdFe₂O₄ has simple cubic structure. Density of States (DOS) and band structure are determined by using Full Potential Linearized Augmented Plane Wave (FP-LAPW) method within generalized gradient approximation PBE-GGA. Total density of states (TDOS) and partial density of states (PDOS) are determined for both spin-up and spin-down. Energy band gap calculations shows that Cadmium Ferrite has half metallic nature and has indirect band gap. Cadmium Ferrite is low gap semiconductors and widely used in electronics such as in magnetic and magneto-optic recording devices and in data storage devices. Our work here provides first comprehensive DFT study to understand the properties of Cadmium ferrite (CdFe₂O₄) with LDA, PBE-GGA and WC-GGA.