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

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• 作者：El Mehdi Salmani ; Ayoub Laghrissi ; Rachida Lamouri…
• 关键词：First ; principles calculation ; Self ; interaction correction ; TiO2 ; Monte Carlo approach
• 刊名：Optical and Quantum Electronics
• 出版年：2017
• 出版时间：March 2017
• 年：2017
• 卷：49
• 期：3
• 全文大小：
• 刊物主题：Optics, Lasers, Photonics, Optical Devices; Electrical Engineering; Characterization and Evaluation of Materials; Computer Communication Networks;
• 出版者：Springer US
• ISSN：1572-817X
• 卷排序：49

文摘

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 [Ti_0.95 TM_0.05 (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.