The Study of Magnetism in Un-doped 3C-GaN: The First-Principles Calculations

Abstract

We performed first-principles calculations to investigate the electronic structures and magnetic properties of neutral and charged Ga vacancies of 3C-GaN. Our results show that the neutral, −1 charged, and −2 charged Ga vacancies can introduce the magnetic moments of 3μ B , 2μ B , and 1μ B , respectively. We found that both −1 charged Ga vacancies and −2 charged Ga vacancies couple ferromagnetically, while the −1 charged Ga vacancies have lower formation energy compared with the −2 charged ones, which may be responsible for the unexpected ferromagnetism in the system. However, the neutral Ga vacancies couple antiferromagnetically, which cannot contribute to the ferromagnetism.

Ferromagnetism of Cu-doped anatase TiO2: the first-principles calculation study

“…To obtain practical ferromagnetic (FM) semiconductors, researchers have performed numerous works. [1][2][3][4][5][6][7][8][9][10][11][12][13][14] One of the materials in focus is the wide-band-gap (3.05 eV) and versatile semiconductor TiO 2 , [15][16][17][18][19][20][21] in which some of Ti can be substituted by magnetic transition metal (TM) ions to yield a solid solution. Sato et al and Fukushima et al reported that the spinodal decomposition phase in dilute magnetic semiconductors offers the possibility to have high Curie temperatures (T C ).…”

Electronic structure and magnetic properties of (Cu, N)-codoped 3C-SiC studied by first-principles calculations

“…Both theoretical and experimental reports [10][11][12] have revealed that irradiation can in-duce magnetism in SiC. The defects induced ferromagnetism also has been observed in SiC, [13][14][15] which puzzles the understanding of ferromagnetism. Moreover, the co-doping with TM and non-metal elements may be an effective method making the DMSs FM.…”