Sljivancanin Z

Band structure of spin-Peierls cuprate CuGeO3

The spin-restricted and spin-polarized fully self-consistent linear muffin tin orbital band calculations for cuprate CuGeO3 are presented with Cu atoms in normal and displaced positions within the orthorhombic cells. This, computationally much cheaper, approach gives practically the same one-electron bands as recent linear augmented plane wave calculations, and the same qualitative explanation for the spin-Peierls transition observed at low temperatures in this compound. New self-consistent spin-polarized calculations of CuGeO3, for some supposed antiferromagnetic order in copper chains along the orthorhombic c axis, have given very small values for magnetic moments on Cu atoms. Again the dimerization of CuO2 chains can open a band gap at EF, if the Cu displacements in neighbouring chains are out of phase.

Magnetic moments of transition metals overlayers on fcc Ni surface

We calculate the magnetization profile in the (111) surface of face-centred cubic (fcc) Ni covered by a monolayer or a bilayer of 3d and 4d transition metals. The observed trends can be explained as in earlier works in terms of the hybridization between d states of the overlayer element and Ni substrate, although some interesting specific behaviour of the magnetization in the surface of fcc (111) Ni covered with different d metals has been observed.

Effect of adsorbed H atoms on magnetism in monoatomic Fe wires at Ir(100)

By means of ab initio calculations based on density-functional theory we demonstrate that magnetism in monoatomic Fe wires deposited on nanostructured Ir(100) surface can be tuned by their functionalization with hydrogen. The pristine monoatomic Fe wires deposited on nanostructured Ir(100) surface partially covered by H atoms are antiferromagnetic. However, the type of exchange interaction between Fe atoms can be changed by increasing H coverage. At fully hydrogenated Ir surface the Fe wires themselves are decorated with hydrogen, which gives rise to the ferromagnetic coupling between adjacent Fe atoms.