vasp和ms_科学网—VASP如何计算铁磁和考虑强关联作用

关注：

1) U参数的加入

2) 自旋极化的考虑

3) 铁磁、反铁磁的考虑

来自文章的计算方法介绍

The similar MSUs of Pu di- and trihydride provide aframework within which intermediate compositions can be exploredcomputationally.

The calculationspresented here are limited to unit cells with four Pu sites and between eightand twelve H atoms.

Initial unit cells correspond to the two MSUsshown in Fig. 1(a) and in Fig. 1(b) (where the chevron shape is made into anactual unit cell) with added and removed H atoms, respectively.

These initialcon_gurations often relax surprisingly slow with false plateaus, which requirerather small convergence criteria to overcome (see below).

These unitcells limit the current study to structures with AB and ABC stacking. A systematic study of whether the Pu hydrides favor otherstacking sequences will likely shed more light on the system but also require signifficantlymore computational effort.

Thecalculations discussed here neglect thermal effects. Contributions to the free energy from thephonons in particular are important, given the small mass of the H atoms.【氢原子的热振动对能量影响比较大】

The currentresults doreveal many small energy differences betweenmagnetic states and various conffigurations of the H atoms, which eventhe zero-point energy will affect.

However, in additionto being beyond the scope of this work, the calculation of phonons and including their thermal effectswill not likely overcome the inaccuracy inherent in the density functional theory(DFT) method.

Connectionsmade between the results and experimental data do involve thermal effects inthe form of comparisons with the energy scale set by room temperature, but themain conclusions involve large enough energy differences to be immune to neglectedcontributions from the phonons.【忽略声子贡献，可以？】

The resultspresented here originate in DFT calculations using theVASPpackage.17,18

The calculations make use of the generalized gradientapproximation (GGA) of Perdew, Burke, and Ernzerhof.19The Pu(5f6,6d8?,7s2) and H(1s) electrons are treated in the valence withprojector-augmented wave potentials.20

The calculations employ the linear tetrahedron methodwith Blochl corrections,21ak-point mesh of density 60 _A

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