In this study, the interface structures, atom-resolved magnetism, density of states (DOS), and
spin polarization of atomic terminations in the MXene bilayer Fe 2 NO 2 H x (x= 1.5, 1)/Ti 2 …

In this study, the adsorption of CO molecule over (001) surface of the Heusler alloy
CrCoIrGa, has been investigated using DFT+ U calculations. It is demonstrated that, after …

h-Fe7C3 is considered as the main active phase of medium-temperature Fe-based Fischer–
Tropsch catalysts. Basic theoretical guidance for the design and preparation of Fe-based …

Based on the first principles density functional theory, the equilibrium geometric structure
and surface electronic properties of Cl and H 2 O co-adsorption on the Fe (100) surface are …

The geometric structure, electronic states, and surface spin polarization of a (H, NO)-
coadsorbed Fe3O4 (100) surface have been studied using density functional theory …

The interfacial properties between organic molecules and ferromagnetic electrodes
determine the function of organic spintronic devices. Here, we investigate the spin …

Magnetic and electronic properties of Fe 3 O 4 (111)/graphene heterostructures are
investigated by first principles calculations. Different structural models have been …

In this work, we systematically investigated the gas adsorption properties of N 2, H 2, O 2,
NO, NO 2, CO, CO 2, and SO 2 on the MXene Sc 2 CF 2 monolayer using first-principles …

Theoretical investigations using density functional theory (DFT) have been carried out to
understand the interaction between mercury (Hg) and hematite (α-Fe2O3), both of which are …

A light element magnetic tunnel junction with perpendicular magnetic anisotropy (PMA) is
crucial for the realization of high thermal stability and low critical switching current in next …