.png){kind=icon}
返回
Tailored pseudopotentials for magnesium surface core level shift calculations
.png){kind=icon}
PRE
AI
DOI：10.1103/PhysRevMaterials.8.123801.png)
.png){kind=icon}
原文求助.png){kind=icon}
分享.png){kind=icon}
收藏
摘要
En 中文
In x-ray photoelectron spectroscopy (XPS), identifying the origin of peaks in the spectrum can be guided by theory calculations. With density functional theory (DFT), using pseudopotentials, one can obtain the difference in photoelectron energy for electrons originating from atoms of different environments, for example surface and bulk atoms, and thus model the surface core level shift (SCLS) energies. The focus in this work is to prepare for calculations of magnesium (Mg) 2p SCLSs in material systems where dispersion interactions play a role, primarily in Mg surface degradation and adsorption of molecules as relevant, for example, in degradable bioimplants. For SCLS DFT calculations in metallic surfaces, the state of the photoelectron must be treated as a core state. In the case of Mg, standard pseudopotentials treat the 2p state as a valence state, not a core state. We therefore need Mg pseudopotentials with the 2p electrons in the core, leaving only two electrons for the valence region (the 3s electron); Two-valence electron pseudopotentials are not common, because DFT calculations of Mg-containing materials usually are better or more easily described using 10 valence electrons. In this work, new two-electron Mg pseudopotentials are therefore created for use in dispersion-inclusive DFT calculations. To our knowledge, no such two-electron Mg pseudopotentials exist, proven to work well with the nonlocal, dispersion-inclusive, exchange-correlation functional vdW-DF-cx or similar functionals. We create a number of two-electron Mg pseudopotentials and their 2p-hole partners, and for four of the most promising we assess their performance in vdW-DF-cx. We provide results for Mg and MgO bulk phases and for the Mg(0001) surface energy, structure, and SCLS, and where possible we compare with results that we obtain by using conventional 10-electron Mg pseudopotentials, all-electron calculations, and with experiments. This work not only reports and tests the specific conditions for creating 2p Mg results, it will also, we believe, be of help in creating other similar pseudopotentials to aid the analysis of XPS spectra in other materials.
Keyword:
ENERGY
期刊
IF:
3.4
论文数:
5.2K
被引数:
1.7W
机构
引用论文
Facile Synthesis, Characterization, Nanocrystal Growth and Photoluminescence Properties of GeS Nanowires.png)
Nano
NanoIF0
PREAI
分享收藏分享收藏
分享收藏van der Waals forces in density functional theory: a review of the vdW-DF method密度泛函理论中的范德华力: vdw-df方法综述
OAAI
OAAI分享收藏Calculation of the lattice constant of solids with semilocal functionals用半位置泛函计算固体的晶格常数PHYSICAL REVIEW B
PHYSICAL REVIEW BIF3.7
PREAI
分享收藏Mechanical, but not infective, pacemaker erosion may be successfully managed by re-implantation of pacemakers.HeartOAAI
HeartIF0
OAAI分享收藏
查看更多内容