Density Functional Theory Calculation for Magnetism of Fe-Phthalocyanine Molecules on Au(111)

Adsorption of ozone molecules on AlP-codoped stanene nanosheet: A density functional theory study

Density functional theory calculations were carried out to investigate the structural and electronicproperties of the adsorption of O3 molecules on AlP-codoped monolayers to fully exploit the gas sensingcapability of these two-dimensional materials. Various adsorption sites of O3 molecule on the considerednanosheets were examined in detail. The side oxygen atoms of the O3 mole...

Structure, magnetism, and adhesion at Cr/Fe interfaces from density functional theory

Properties of the Cr(100)/Fe(100) and Cr(110)/Fe(110) interfaces are investigated with spin-polarized density functional theory within the generalized gradient approximation (DFT-GGA) for electron exchange and correlation. Contrary to earlier predictions for a monolayer of Cr on bulk Fe, we find intermixing of Cr and Fe at the interface of thick films to be endothermic; hence here we focus on c...

Orbital magnetism in the density functional theory of superconductors

On-Top Pair-Density Interpretation of Spin Density Functional Theory, with Applications to Magnetism

Ž . The on-top pair density P r, r gives the probability that one electron will be found on top Ž . of another at position r. We find that the local spin density LSD and generalized Ž . gradient GGA approximations for exchange and correlation predict this quantity with remarkable accuracy. We show how this fact and the usual sum-rule arguments explain the success of these approximations for rea...

Understanding Hydrogen Adsorption in MIL-47-M (M = V and Fe) through Density Functional Theory

The present paper aims to investigate the role of open metal site metal-organic frameworks (MOFs) on hydrogen adsorptivity using periodic boundary condition (PBC) density functional theory (DFT). Hence, MIL-47-M (M = V and Fe) were selected and one hydrogen molecule adsorptivity was calculated in different orientations on them. Four different chemical sites were identified in every cluster sect...