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Najmeh Bolandhemat

Najmeh Bolandhemat

Universiti Putra Malaysia, Malaysia

Title: A first-principles study on the structural and electronic properties of CdCr2O4 from density functional theory

Biography

Biography: Najmeh Bolandhemat

Abstract

A First-principles Study on the Structural, and Electronic Properties of CdCr2O4 from Density Functional Theory: In this research, we have investigated the structural, and electronic properties of geometrically frustrated Spinel CdCr2O4 with cubic(𝐹̅𝑑̅̅3̅𝑚) and tetragonal ( ⁄ ) structures using a pseudopotential plane wave (PP-PW) method within the local density approximation (GGA).We optimized the crystal structures with the FM and AFM orderings, and computed the electronic properties to investigate the magnetic properties in the geometrically frustrated ferromagnetic and antiferromagnetic spinel CdCr2O4 using density functional theory and understanding of the principles of Quantum espresso in magnetic materials. On the other hand, the effect of magnetism were obtained and analyzed on the basis of charge density distribution, density of states (DOS), and project density of states (PDOS).