Electronic and Magnetic Properties of Fe Atomic Chain and Fe Atomic Plane: An ab initio Study

Author:

Rai D. P.1ORCID,Sandeep 2,Shankar A.3,Patra P. K.4,Thapa R. K.2

Affiliation:

1. Department of Physics, Pachhunga University College, Aizawl 796001, India

2. Condensed Matter Theory Research Group, Department of Physics, Mizoram University, 796004 Aizawl, India

3. Department of Physics, Kurseong College, Darjeeling, 734203 India

4. Centre for Science Education, NEHU, Shillong 793022, India

Abstract

The electronic and magnetic properties of Fe atomic wire and atomic plane have been theoretically investigated from full potential linearized augmented plane wave (FPLAPW) method within a frame work of density functional theory (DFT). This work is based on the comparative study of number of Fe nanochains with infinite length and infinitely spread Fe nanosheet. A most commonly adopted GGA approximation is used for electron exchange correlation. In our calculation, the property of Fe-chain is predicted to be magnetic metal with the presence of deep valley (in Spin-up DOS) and a peak (in Spin-down DOS) at Fermi level ([Formula: see text]) shows the antisymmetric DOS. The presence of antisymmetric DOS is a signature of exchange splitting between the degenerated d-states. The splitting between t[Formula: see text] states is very prominent in Fe-chain which enhances the magnetic moment. The magnetic moment decreases with the increase in number of Fe-chains.

Publisher

World Scientific Pub Co Pte Lt

Subject

Electrical and Electronic Engineering,Computer Science Applications,Condensed Matter Physics,General Materials Science,Bioengineering,Biotechnology

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