2024年10月1日 · Employing first-principles calculations utilizing both the local density approximation (LDA) and the self-interaction-corrected local density approximation (LDA-SIC), our investigation unveiled the emergence of a half-metallic character in …

Electronic structure of TMO: LDA+U 0 4 8 12 MnO Density of States (states/eV formula unit) LSDA 0 4 8 U= 5eV 0 4 8 U= 9eV-12 -8 -4 0 4 Energy (eV) 0 4 8 U=13eV NiO LSDA U= 5eV U= 9eV-12-8-4 048 Energy (eV) U= 13eV 0 100 200 300 400 w(q), meV GZ F G L U = 1 3 LDA 5 7 9 11 13 exp DOS Spin-wave Spectrum NiO I. Solovyev MnO NiO 3d O 2p 3d

2012年1月1日 · We present our calculations of the electronic density of states of the transition metals oxides MO (M=Mn, Fe, Co, Ni) using a DFT+U method. Experimental results for band gaps are reproduced within GGA + U approach with the inclusion of spin-orbit coupling.

使用局部密度 (LDA)、LDA + U 和自相互作用校正局部密度 (LDA-SIC) 近似值，我们观察到了改性 MnO 系统中的半金属行为。 此外，当氮掺入掺杂的 MnO 中时，总态密度 (DOS) 发生显着变化，将其行为从非半金属转变为明显的半金属铁磁。 这些发现为掺杂和共掺杂 MnO 在先进自旋电子应用开发中的潜在用途提供了新的见解。 本研究采用第一性原理计算来研究 MnO 在掺杂和共掺杂低浓度过渡金属 (TM) V、Cr 和 Ni 时的磁性能。 使用局部密度 (LDA)、LDA + U 和自相互作 …

2018年7月11日 · 摘要：利用基于密度泛函理论的第一性原理方法,通过赝势法模拟原子核外电子分布,使用局域密度近似 (LDA)处理交换关联项,结合赫伯德模型对具有强关联相互作用的一氧化锰 (MnO)的电子结构和磁性质进行研究.结果表明:MnO的电子结构随其磁微观结构的变化发生明显变化.通过比较不同磁结构并利用海森堡交换作用模型得出最近邻、次近邻以及三阶、四阶近邻磁交换常数分别为-8.786、-9.858、0.030和-0.164 K,磁比热与温度变化曲线表明MnO的奈尔温度约 …

2006年5月17日 · The electronic structure, magnetic moment, and volume collapse of MnO under pressure are obtained from four different correlated band theory methods; local density approximation + Hubbard U (LDA+U), pseudopotential self-interaction correction (pseudo-SIC), the hybrid functional (combined local exchange plus Hartree-Fock exchange), and the local ...

2012年8月3日 · We report calculations of the band structures and density of states of the four transition metal monoxides MnO, FeO, CoO and NiO using the hybrid density functional sX-LDA. Late transition metal oxides are prototypical examples of strongly correlated materials, which pose challenges for electronic structure methods.

We present our calculations of the electronic density of states of the transition metals oxides MO (M=Mn, Fe, Co, Ni) using a DFT+U method. Experimental results for band gaps are reproduced within GGA + U approach with the inclusion of spin-orbit coupling.

The calculation of MnO within LDA+DMFT reads output data from the LDA prerun. If you specify the prerun path in comdmft.ini (e.g., ‘../lda’ in this case) correctly, it

1996年11月1日 · Presently our study displays a 2p orbital mixing rate less than 50% in the occupied d bands for all the four oxides. The predominant d character in the upper valence bands conducts to term MnO, FeO, Coo and NiO as Mott-Hubbard insulators even if a non-negligible amount of 2p functions alters the classical d-d gap concept. 4.