FIRST-PRINCIPLES STUDY OF THE EFFECTS OF THE OXYGEN VACANCY ON ELECTRONIC STRUCTURE AND FERROMAGNETISM OF Sn2 Co2O8-δ
2010 ◽
Vol 24
(14)
◽
pp. 2229-2235
Keyword(s):
The electronic structure and ferromagnetism of Sn 2 Co 2 O 8 and Sn 2 Co 2 O 7 have been investigated based on the first-principles plane-wave pseudopotential method within the generalized gradient approximation. The calculated results reveal that the oxygen vacancy plays an important role in the electronic structure and ferromagnetism. The Sn 2 Co 2 O 8 shows half-metallic behavior, but by introducing single oxygen vacancy, the half-metallic transits to metallic behavior. At the same time, the spin magnetic moment of every Co atom and the total magnetic moment change greatly. For Sn 2 Co 2 O 8 and Sn 2 Co 2 O 7, the total spin magnetic moments are 1.99 and 3.49 uB, respectively.
2008 ◽
Vol 22
(18)
◽
pp. 1749-1756
◽
2010 ◽
Vol 24
(08)
◽
pp. 967-978
◽
2012 ◽
Vol 26
(08)
◽
pp. 1250071
◽
2018 ◽
Vol 32
(05)
◽
pp. 1850048
2015 ◽
Vol 29
(25)
◽
pp. 1550147
◽
2010 ◽
Vol 654-656
◽
pp. 1678-1681
Keyword(s):