First-principles calculation of structural, magnetic and electronic properties of PuO2-H , 0≤x≤2

Gao, Huiying; Li, Menglei; Yang, Yu; Zhang, Ping

doi:10.1016/j.jallcom.2020.157592

Cited by 6 publications

(1 citation statement)

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“…Early in 2014, Pham et al [68] demonstrated the significance of the Fock exchange in accurately describing dopant geometry and the super-exchange interaction in doped systems. Generally, the results obtained using the hybrid functionals, including the geometrical and magnetic exchange coupling, are closer to the experimental results [69,70], compared with the Perdew-Burke-Ernzerhof (PBE) method of general gradient approximation, because of the different nature of bonding in the PBE and hybrid functionals. In 2020, Joshi et al [71] proved that the difference between the magnetic exchange couplings obtained using the PBE and hybrid functionals is only about ~2%.…”

Section: Methodssupporting

confidence: 52%

Enhancing the Curie Temperature in Cr2Ge2Te6 via Charge Doping: A First-Principles Study

et al. 2023

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In this work, we explore the impacts of charge doping on the magnetism of a Cr2Ge2Te6 monolayer using first-principles calculations. Our results reveal that doping with 0.3 electrons per unit cell can enhance the ferromagnetic exchange constant in a Cr2Ge2Te6 monolayer from 6.874 meV to 10.202 meV, which is accompanied by an increase in the Curie temperature from ~85 K to ~123 K. The enhanced ratio of the Curie temperature is up to 44.96%, even higher than that caused by surface functionalization on monolayer Cr2Ge2Te6, manifesting the effectiveness of charge doping by improving the magnetic stability of 2D magnets. This remarkable enhancement in the ferromagnetic exchange constant and Curie temperature can be attributed to the increase in the magnetic moment on the Te atom, enlarged Cr-Te-Cr bond angle, reduced Cr-Te distance, and the significant increase in super-exchange coupling between Cr and Te atoms. These results demonstrate that charge doping is a promising route to improve the magnetic stability of 2D magnets, which is beneficial to overcome the obstacles in the application of 2D magnets in spintronics.

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