A first-principles study of electronic and magnetic properties of 4d transition metals doped in Wurtzite GaN for spintronics applications

Shilkar, Omkar A.; Adhikari, Rajendra; Sappati, Subrahmanyam; Godi, Shreya; Desai, Ashish M.

doi:10.1007/s00894-023-05529-0

Cited by 1 publication

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“…Theoretical calculations on the effects of metal element doping and Ga vacancies on GaN magnetism have been conducted widely. Shilkar et al [24] investigated the electronic structure and magnetic properties of wurtzite GaN doped with different concentrations of 4d transition metal ions Nb, Mo, and Ru through first principles research. The results showed that the magnetization in transition metal-doped GaN was due to the p-d hybridization of N and 4d transition metals.…”

Section: Introductionmentioning

confidence: 99%

First-principles study on the effect of point defects on the magnetic new mechanism and optical properties of the GaN:Be/Mg/Ca system

Hou,

Qi,

2024

Modelling Simul. Mater. Sci. Eng.

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The new magnetic mechanism and optical properties of Ga vacancies and Hi interstitial in the GaN: Be/Mg/Ca system have not been fully understood, and the use of first principles can solve this problem. The effect of point defects on the magnetic mechanism and optical properties of the GaN: Be/Mg/Ca system was investigated using the first nature principle of the hybridized generalized HSE06 method. Results show that all doped systems have N2- ions in addition to N3- ions, and N2- ions have the dual property of itinerant electrons in the off-domain (donor) and of local electrons (acceptor). The magnetism of magnetic doped systems is generated by the hybrid coupling of Ga4s and N2-2p states. In comparison with the Ga34MN36 (M=Be/Ca) system, the magnetic moments of Ga34MHiN36 (M=Be/Ca) system are reduced after doping with Hi interstitial. The magnetic properties of the Ga34MgN36 system can be regulated by the presence or absence of Hi interstitial, which is advantageous as a magnetic switch. The absorption spectral distribution of the Ga34MgHiN36 system extends to the mid-infrared optical region. This material has some reference value as infrared thermophotovoltaic cells, infrared photodetectors, or infrared semiconductor lasers.

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Section: Introductionmentioning

confidence: 99%