To design and improve the electronic structure of 2D materials, many methods can be used.
Among them, surface adsorption is an effective way. Here, the adsorption characteristics of …

The adsorption properties of CO on the nondefective and defective (with an oxygen
vacancy) B-layer Fe 3 O 4 (0 0 1) surfaces (an octahedral environment of iron ions) at …

Large magnetoresistance has been reported for C60-based vertical spin valves. But for the
underlying organic–ferromagnetic interfacial atomistic structures, both experimental and …

抄録 H 2 adsorption on Fe (OH) 3 is investigated by using the density functional theory (DFT)
for the H 2 molecular orientation θ= 10 with respect to the surface normal and that for the H 2 …

First-principle is used to study the structure parameters, adsorption energy, Bader charge,
electronic density of states, charge-density transformation, and surface work function of CO2 …

The rational design of ferromagnetic materials is crucial for the development of spintronic
devices. Using first-principles structural search calculations, we have identified 73 two …

A first-principles study is performed to explore the magnetic properties of the H 2, H 2 O, O 2,
CO and N 2 gas molecules adsorbed on the FePc sheet. The pure FePc sheet has the …

Two-dimensional (2D) ferromagnetic (FM) semiconductor chromium triiodide (CrI3) has
attracted much attention because of its long-range two-dimensional (2D) FM order and …

Organic molecule/half-metallic oxide interfaces play essential roles in recent molecular
spintronics devices, yet factors governing the spin polarization of the hybridized interface …

Extended density functional theory calculations with the spin interpolation formula of Vosko,
Wilk, and Nusair (VWN) are employed to study the effect of atomic S adsorption on Co …