Electronic structure of MnO and CoO from the B3LYP hybrid density functional method
Electronic structure of MnO and CoO from the B3LYP hybrid density functional method
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B3LYP 混合密度泛函方法得出 MnO 和 CoO 的电子结构
DOI：
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发表时间：
2004
期刊：
影响因子：
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通讯作者：
Xiao
中科院分区：
文献类型：
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作者：
Xiao
用B3 LYP杂化密度泛函方法研究了CoO和MnO的电子和磁性. B3 LYP泛函对基态进行了正确的预测，得到了比广义梯度近似（GGA）和非限制性Hartree-Fock（UHF）方法更好的能隙、磁矩和芯能级结合能.对反铁磁相、铁磁相和非铁磁相MnO和CoO的能隙、磁矩和芯能级结合能的B3 LYP结果介于GGA和UHF结果之间。虽然两种材料具有相同的结构和反铁磁有序性，但费米能级附近的电子结构不同。CoO的磁耦合常数远大于MnO。计算了超精细耦合常数和电场梯度，并与实验作了比较。
The electronic and magnetic properties of CoO and MnO have been studied with the B3LYP hybrid density functional method. The ground states have been correctly predicted by the B3LYP functional, and it gives better results for energy gaps, magnetic moments, and core-level binding energies than the generalized gradient approximation (GGA) and the unrestricted Hartree-Fock (UHF) method. The B3LYP results for energy gaps, magnetic moments and core-level binding energies are between the GGA and UHF ones for antiferromagnetic, ferromagnetic and nonmagnetic phases of MnO and CoO. Although the two materials have same structure and antiferromagnetic ordering, the electronic structures near the Fermi energies are different. The magnetic coupling constants of CoO are much larger than the ones of MnO. The hyperfine coupling constants and electric field gradients are also calculated for further comparisons with experiment.