30 citations · 94 across the 7 of their papers we have counts for
7 papers
Vertical-orbital band center as an activity descriptor for hydrogen evolution reaction on single-atom-anchored 2D catalysts
Wen Qiao, Shiming Yan, Deyou Jin +3
The d-band center descriptor based on the adsorption strength of adsorbate has been widely used in understanding and predicting the catalytic activity in various metal catalysts. H…
Role of exchange splitting and ligand field splitting in tuning the magnetic anisotropy of an individual iridium atom on TaS2 substrate
Shiming Yan, Wen Qiao, Deyou Jin +3
In this work, using first-principle calculation we investigate the magnetic anisotropy (MA) of single-atom iridium (Ir) on TaS2 substrate. We find that the strength and direction o…
Electric-field-controllable high-spin SrRuO3 driven by a solid ionic junction
Jingdi Lu, Liang Si, Xiefei Yao +16
Controlling magnetism and spin structures in strongly correlated systems by using electric field is of fundamental importance but challenging. Here, a high-spin ruthenate phase is…
Tunable Electronic Structure and Magnetic Coupling in Strained Two-Dimensional Semiconductor MnPSe3
Qi Pei, Xiaocha Wang, Jijun Zou +1
The electronic structures and magnetic properties of strained monolayer MnPSe3 are investigated systematically by first-principles calculations. It is found that the magnetic groun…
Spontaneous Ferroelectricity in Strained Low-Temperature Monoclinic Fe3O4: A First-Principle Study
Xiang Liu, Wenbo Mi
The spontaneous ferroelectric polarization of low-temperature monoclinic Fe3O4 was investigated by first-principles calculations.
Spin Polarization Inversion at Benzene-Absorbed Fe4N Surface
Qian Zhang, Wenbo Mi, Xiaocha Wang +1
We report a first-principle study on electronic structure and simulation of the spin-polarized scanning tunneling microscopy graphic of a benzene/Fe4N interface. Fe4N is a compound…