TY - JOUR
T1 - Electronic structures and magnetic properties of rare-earth (Sm,Gd) DOPED Bi2Se3
AU - Zheng, F.
AU - Zhang, Q.
AU - Meng, Q.
AU - Wang, B.
AU - Fan, L.
AU - Zhu, L.
AU - Song, F.
AU - Wang, G.
PY - 2017
Y1 - 2017
N2 - First-principles calculations based on density functional theory are performed to investigate the formation energies, band structures, and magnetic properties of rare-earth (RE) metal (Sm, Gd) doped topological insulator Bi2Se3. Our results show that Bi substitutional sites are energetically more favorable for single Gd or Sm impurities. The Sm-doped Bi2Se3 shows a metallic behavior with Sm-f energy band around the Fermi level, while Gd-doped Bi2Se3 exhibits insulating property with a band gap of 0.03eV. As the electron configuration of Gd3+ is 4f7, its total orbital angular momentum is zero and only spin moment is left, while for Sm3+ the net magnetic moment is 3.65μB with the low-lying J=7/2 excited state. Further investigation on the magnetic coupling between dopants has suggested that Gd-doped Bi2Se3 tends to be paramagnetic state while Sm-doped Bi2Se3 has a possibility to be ferromagnetic metal, in which easy axis of magnetization lies perpendicular to c-axis.
AB - First-principles calculations based on density functional theory are performed to investigate the formation energies, band structures, and magnetic properties of rare-earth (RE) metal (Sm, Gd) doped topological insulator Bi2Se3. Our results show that Bi substitutional sites are energetically more favorable for single Gd or Sm impurities. The Sm-doped Bi2Se3 shows a metallic behavior with Sm-f energy band around the Fermi level, while Gd-doped Bi2Se3 exhibits insulating property with a band gap of 0.03eV. As the electron configuration of Gd3+ is 4f7, its total orbital angular momentum is zero and only spin moment is left, while for Sm3+ the net magnetic moment is 3.65μB with the low-lying J=7/2 excited state. Further investigation on the magnetic coupling between dopants has suggested that Gd-doped Bi2Se3 tends to be paramagnetic state while Sm-doped Bi2Se3 has a possibility to be ferromagnetic metal, in which easy axis of magnetization lies perpendicular to c-axis.
UR - https://hdl.handle.net/1959.7/uws:68930
UR - https://search.ebscohost.com/login.aspx?direct=true&db=a9h&AN=128094835&site=ehost-live&scope=site
M3 - Article
SN - 1841-4834
VL - 14
SP - 551
EP - 560
JO - Chalcogenide Letters
JF - Chalcogenide Letters
IS - 12
ER -