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The structural and electronic and magnetic properties of SrFeOnn (n=2 2.5): a GGA+U study
吴海平, 邓开明, 谭伟石, 肖传云, 胡凤兰, 李群祥
2009 (11):
5008-5014.
doi: 10.1088/1674-1056/18/11/065
摘要
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Using density-functional calculations within the
generalized gradient approximation (GGA)+U framework, we
investigate the structural, electronic, and magnetic properties of
the ground states of SrFeOn (n=2 and 2.5). The magnetism
calculations show that the ground states of both SrFeO2 and
SrFeO_2.5 have G type antiferromagnetic ordering, with indirect
band gaps of 0.89 and 0.79~eV, respectively. The electronic
structure calculations demonstrate that Fe cations are in the
high-spin state of
(d_z2)2(d_xz,d_yz)2(d_xy)1(d_x2-y2)1(S=2),
unlike the previous prediction of
(d_xz,d_yz)3(d_xy)1(d_z2)1(d_x2-y2)1(S=2)
for SrFeO2, and in the high-spin state of
(d_xy,d_xz,d_yz,d_x2-y2,d_z2)^5(S=5/2)
for SrFeO_2.5.
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