Home
Add
Get on Google Play
Home
> Edit
Add/Update Thesis
Title*
Author's Name*
Supervisor's Name
Abstract
Theoretical study of Spinel based Transition Metal Oxides is reported. The Density Functional Theory approach is adopted for computational investigation using LAPW code. The structural, elastic properties of (XAl2O4 for X=Mg, Mn, Fe, Co, Ni, Cu, Zn), (MGa2O4 for M=Mg, Mn, Fe, Co, Ni, Cu, Zn, Cd), (NIn2O4 for N=Mg, Zn, In) & (ZnP2O4 for P=V, Cr, Fe, Rh, Sn) along with electronic & magnetic properties of cubic spinel oxides (XAl2O4) and (MGa2O4) have calculated. The calculated structural parameters conform to other experimental and theoretical evidences. Fulfillment of elastic stability criteria proves the reliability of the reported data. The calculated elastic constants show that all materials abide its stability opposing elastic deformations and the Cauchy’s pressure confirms the dynamical stability of these materials. The high values of bulk moduli show the hardness of these materials while the Young moduli data reveal that MgAl2O4 is the stiffer material among all. Further, Poisson’s ratios testify the compressibility, connote stableness to external deformation of these materials and reveal dominance of central forces being the interatomic forces. Out of 24 materials, only 05 are brittle and the rest are ductile with elastic anisotropy. MgAl2O4 is the most brittle and CdGa2O4 is the most ductile material. The electronic structure (Total DOS) show all XAl2O4, MGa2O4 (M=Fe, Co, Zn, Cd) have antiferromagnetic, NiGa2O4 & CuGa2O4 have FM state and the valence near Fermi level due to the transition metal 3d state. The calculation of direct exchange energy Δx(d) shows that the exchange mechanism of electrons is dominant in introducing magnetism and enormous exchange splitting is observed in these materials. The ferromagnetism in the group MGa2O4 of spinel oxide compounds is due to hybridization between the electrons in the 3d-states cation and 2p states anion. Appearance of magnetic moments in these materials is due to unpaired electrons in 3d states of Transition metal ions. The negative value of indirect exchange energy confirms the magnetism by spin of electrons.
Subject/Specialization
Language
Program
Faculty/Department's Name
Institute Name
Univeristy Type
Public
Private
Campus (if any)
Institute Affiliation Inforamtion (if any)
City where institute is located
Province
Country
Degree Starting Year
Degree Completion Year
Year of Viva Voce Exam
Thesis Completion Year
Thesis Status
Completed
Incomplete
Number of Pages
Urdu Keywords
English Keywords
Link
Select Category
Religious Studies
Social Sciences & Humanities
Science
Technology
Any other inforamtion you want to share such as Table of Contents, Conclusion.
Your email address*