The TDOS and pDOS of LMO and LMMO are based on spin-up and spin-down, and the pDOS is based on 3d orbitals of TM atoms and 2p orbitals of O atoms. from publication: Alkaline-earth Metal ...

2020年2月15日 · In this work the transition metals Fe, Co and Ni are selected for doping into Lithium manganese oxide Li 2 MnO 3 (LMO), to form the doped cathodes with general formula of Li 2 Mn 0.5 TM 0.5 O 3 and then examine their properties in order to determine which doped cathode would manifest the most efficient performance, if used in lithium ion batteri...

Inspired by the experimental findings of an exotic ferromagnetic insulating state in LaMnO3/SrTiO3 (LMO/STO) heterostructures, we calculate the electronic and magnetic state of LaMnO3/SrTiO3 ...

2021年12月1日 · Pure LMO type surface properties are a necessary first step for low temperature spintronic applications. The oxide La 1-x Sr x MnO 3 (LSM) is the most studied and important electrode material in solid oxide fuel cells (SOFCS).

Output data format: the DOS values are written in the file {filpdos}.pdos_atm#N(X)_wfc#M(l), where N is atom number, X is atom symbol, M is wfc number, and l=s,p,d,f one file for each atomic wavefunction read from pseudopotential file. The header of file looks like (for spin polarized calculations, we have separate up and down columns):

回到模型结构图，在分析的选项里，选density of state， 然后下面会出现partial， 再是选择你要分析的原子，前提是你购选上了计算PDOS。 计算出的DOS是针对每个原子的。 但是，对于缺陷体系，即使是同类原子，不同位置的DOS也应该是有差异的吧。 见文献上直接给出一个DOS或者PDOS或者LDOS来，也不交代是哪个原子的，这行吗？ 另外 ... 回到模型结构图，在分析的选项里，选density of state， 然后下面会出现partial， 再是选择你要分析的原子，前提是你购选上了 …

2016年5月18日 · The Mn 2 p X-ray photoemission spectra (XPS) of LaMnO 3 (LMO) and hole-doped La 0.7 Sr 0.3 MnO 3 (LSMO) are investigated using a dp model simulating Mn 3 d and O 2 p electrons under the perovskite-type crystal structure.

pdos是对原子投影太密度，也叫分波太密度，能得到原子的s，p，d太密度，ldos是角动量投影太密度，能得到s，px，py.....

Download scientific diagram | a) TDOS of LMO, HEPO, and Ru@HEPO; b) Work functions of HEPO and Ru@HEPO; c) PDOS of Ru@HEPO; d) PDOS of O‐2p and Mn‐3d orbitals in the LMO, HEPO, and Ru@HEPO;...

pdos指的是投影到某个原子或者某个原子轨道上的态密度的贡献。 LDOS是所谓的局域态密度，是坐标r和能量E两者的函数：n(r, E)。 对坐标积分将得到通常所说的态密度n(E)，而对能量积分到费米能级则将得到电荷密度n(r)。