Self-consistent moment-polarized four-component relativistic electronic structure calculations were performed for embedded clusters representing the layered compound EuCo2P2 of ThCr2Si2-type structure, with lattice parameters a and c corresponding to ambient pressure and to pressure equal to 3.5 GPa. The relativistic discrete variational method in density functional theory was employed. It was found that the Eu sublattice moments, which order antiferromagnetically at ambient pressure, are supressed at high pressures; inversely, magnetism appears in the Co layer. However, only a small change with pressure in the charge of Eu, from + 2.0 to + 2.2, was derived from the calculations.
- Density-functional theory
- Magnetic moments - Calculated
- Rare-earth compounds
ASJC Scopus subject areas
- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics