First Principles Calculations on Magnetism of CrPt3(001) Thin Films

Magnetism of Chromia from First-Principles Calculations

Recent Progress in First Principles Investigations of Magnetism of Surfaces and Thin Films

The present state of the art of theoretical studies of magnetism in artificial low dimensional transition metal materials, e.g., surfaces, overlayers and multilayers, is reviewed here by means of some illustrative examples. Strong magnetic moment enhancements are found for Fe, Co and Ni atoms at surfaces or interfaces contacting with inert substrates. By contrast, the spin polarization is stron...

First-principles calculations of perpendicular magnetic anisotropy in Fe1−xCox/MgO(001) thin films

The perpendicular magnetic anisotropy (PMA) of Fe1-x Co x thin films on MgO(001) was investigated via first-principles density-functional calculations. Four different configurations were considered based on their ground states: Fe/MgO, Fe12Co4/MgO, Fe10Co6/MgO, and Fe8Co8/MgO. As the Co composition increases, the amplitude of PMA increases first from Fe/MgO to Fe12Co4/MgO, and then decreases in...

First-principles modeling of strain in perovskite ferroelectric thin films

We review the role that first-principles calculations have played in understanding the effects of substrate-imposed misfit strain on epitaxially grown perovskite ferroelectric films. We do so by analyzing the case of BaTiO3, complementing our previous publications on this subject with unpublished data to help explain in detail how these calculations are done. We also review similar studies in t...

Quantum-well-driven magnetism in thin films.