Nuclear Techniques ›› 2014, Vol. 37 ›› Issue (10): 100520-100520.doi: 10.11889/j.0253-3219.2014.hjs.37.100520


Ab initio calculations of magnetic hyperfine field in Fe-doped SnO2

ZHANG Qiaoli YUAN Daqing FAN Ping ZUO Yi ZHENG Yongnan MA Xiaoqiang LIANG Juncheng ZHU Shengyun   

  1. (China Institute of Atomic Energy, Beijing 102413, China)
  • Received:2014-05-04 Revised:2014-08-25 Online:2014-10-10 Published:2014-10-16

Abstract: Background: The study of the diluted ferromagnetic semiconductors with a curie temperature well above room temperature has been paid too much attention, which has potential applications in spin electronics. Purpose: For a better understanding of the origin of the ferromagnetism, especially in the presence of O vacancies, the microscopic electronic structure and hyperfine fields are required. Methods: An ab initio calculations magnetic hyperfine fields in the Fe doped SnO2 were performed by the Wien2k code embodying the full-potential linearized augmented plane-wave method for two charge states of the impurity that occupies two different cases of the neutral impurity state Fe0and the charged acceptor state Fe1? or Fe2?. The Fe doped SnO2 can provide one or two electrons via oxygen donor vacancies. Results: The present results illustrate clearly that the energy level splitting of the Fe-3d orbit with O vacancies and without O vacancies for the (SnO2)15FeO2+1e and (SnO2)15FeO2+2e valences resulted in the increasing of the unpaired electrons and the leading of Fe atoms into the high spin states, producing the giant magnetic moment. Conclusion: The calculated Fe magnetic moment for the (SnO2)15FeO2+1e is 5μB, which is consistent with the magnetic moment of 5.1μB measured by the M?ssbauer spectroscopy.

Key words: Hyperfine interaction, The first principles, WIEN2k, SnO2, Diluted magnetic semiconductor