Theoretical study of the pressure effects on the electronic and magnetic properties of Sc3In

Abstract Itinerant ferromagnetic materials, composed by nonmagnetic elements, are rare and intriguing, representing a challenge in condensed matter physics. In this work, Density Functional Theory (DFT) calculations have been performed to study the electronic structure of the weak itinerant ferromagnet Sc3In. The obtained results agree with a previous study, pointing to the relevance of the Sc-d orbitals in the magnetic properties of this compound. DFT calculations were also used to simulate the effects of applied pressures on the electronic structure, as well as on the magnetic properties of Sc3In. It is verified that the magnetic moment of the scandium is reduced with pressure, meanwhile the total density of states, corresponding to the Sc-d orbitals is slightly reduced. Our theoretical results indicate that the increase of T C with pressure, as observed in experiments, can be associated with an increase of the exchange interaction parameter between the conducting electrons, occupying Sc-d orbitals. In summary, this work provides new insights within a theoretical frame on the possible effects of hydrostatic applied pressure on the magnetic response of the itinerant ferromagnet Sc3In.