Electronic, optical and magnetic properties of TM (Cr and Fe) doped Titania TiO2: Ab initio calculations, mean field approximation and Monte Carlo simulation

Document Type

Article

Publication Date

3-1-2017

Abstract

TiO2:TM (TM: Cr and Fe) based dilute magnetic semiconductors are investigated within self-interaction-corrected local density approximation (SIC-PBE) from first-principles calculation. These results are compared with those calculated within standard PBE, In this system, the stability of the ferromagnetic state compared with the spin-glass state is investigated by comparing their total energies. The Ferromagnetic and half metallic behaviors was observed and conformed with the local-moment-disordered state energy for PBE and PBE-SIC approximation in [Ti0.95 TM0.05 (Cr and Fe)]O2. The exchange interactions obtained from first principle calculations and used in a classical Ising model by a Monte Carlo approach resulted in ferromagnetic states with Curie temperatures within the ambient conditions.

Identifier

85011954405 (Scopus)

Publication Title

Optical and Quantum Electronics

External Full Text Location

https://doi.org/10.1007/s11082-017-0932-8

e-ISSN

1572817X

ISSN

03068919

Issue

3

Volume

49

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