摘要
采用局域自旋密度近似(LSDA)下的线性丸盒轨道原子球近似(LMTO-ASA)能带方法,通过计入在位库仑作用U的方法来考虑电子间的多体关联作用(简写成LSDA+U方法),同时还进一步使用了平均占有数近似.用这种方法对过渡金属氧化物NiO和MnO进行了计算,结果表明如果仅着眼于考虑磁性则可以采用本文中的近似方法,但当涉及能隙问题时,则必须考虑不同m态的不同占有情况.
The many-body correlation interaction between electrons has been considered by introducing the on-site Coulomb interaction in the local-spin-density approximation LMTO-ASA band method (LSDA+U). A further average occupied number approximation is used to study the magnetic moments of 3d-transition-metal oxides NiO and MnO in the LMTO-ASA method. An effective improvement of the agreement of magnetic moment between theory and experiment is obtained. The calculations reveal that it is necessary to consider the different occupied number for different m orbital to get correct energy-gaps.
出处
《物理学报》
SCIE
EI
CAS
CSCD
北大核心
1995年第2期273-279,共7页
Acta Physica Sinica
基金
国家自然科学基金
磁学国家重点实验室
中国科学院理论物理特别支持费资助的课题.
