摘要
基于广义梯度近似(GGA)的密度泛函理论,从非共轴的磁性结构出发,运用第一性计算得到了自旋阻挫反铁磁YMnO3的电子结构和磁性.考虑在位库仑势作用(U),研究了d电子关联作用对电子结构、能隙、和磁性的作用.计算得到,由于电子强关联和自旋阻挫的作用,Mn3d和O2p的电子态密度分布发生很大变化,费米面附近的基态能隙变大,Mn3d和O2p态电子杂化减弱,Mn离子的磁矩增加到3.92μB.我们的结果比局域化自旋密度近似LSDA计算结果更好地符合于实验测量值.
Based on the non-collinear magnetic structure, the electronic structures and magnetism of the frustrated triangular antiferromagnet YMnO3 have been calculated by the density functional theory （DFT） within the generalized gradient approximation （GGA）. The on-site Coulomb interaction has also been taken into account in the GGA approach to unravel the correction effects on the electronic structure, band-gap formation and magnetism. The calculations show that the electronic correction interaction and spin frustration play an important role in the triangular antiferromagnetic YMnO3. For example, the distributions of Mn3d and O2p state densities have some large changes, the band-gap of the ground state becomes wider, and the magnetic moment of Mn^3＋ ion increases to 3.92 μB. Our results are in better agreement with the experimental values than those of LSDA.
出处
《原子与分子物理学报》
CAS
CSCD
北大核心
2008年第5期1189-1193,共5页
Journal of Atomic and Molecular Physics
基金
国家自然科学基金(60571055)
江苏省高校自然科学基金(05KJB140108)
薄膜材料江苏省重点实验室开放课题
南通大学校级课题
关键词
密度泛函理论
广义梯度近似
电子关联
阻挫反铁磁
density function theory （DFT）, generalized gradient approximation （GGA）, electronic correction, frustration, antiferromagnet
