摘要
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 SrFeO2.5 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 （dz2）^2 （dxz ,dyz）^2 （dxy）^1（dx^2-y^2）^1（S=2）, unlike the previous prediction of （dxz ,dyz）^3（dxy）^1（dx^2）^1（dx^2-y^2）^1（S=2） for SrFeO2, and in the high-spin state of （dxy,dxz,dyz,dx^2-y^2 ,dz2）^5（S=5/2） for SrFeO2.5.
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 SrFeO2.5 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 （dz2）^2 （dxz ,dyz）^2 （dxy）^1（dx^2-y^2）^1（S=2）, unlike the previous prediction of （dxz ,dyz）^3（dxy）^1（dx^2）^1（dx^2-y^2）^1（S=2） for SrFeO2, and in the high-spin state of （dxy,dxz,dyz,dx^2-y^2 ,dz2）^5（S=5/2） for SrFeO2.5.
基金
Project supported by the National Natural Science Foundation of China (Grant Nos 10174039 and 10747139)
the Natural Science Foundation of Jiangsu Province of China (Grant No BK2006204)
the Scientific Research Development Foundation of Nanjing University of Science and Technology of China (Grant No AB96249)
