Thermal properties of magnetic materials from first principles*

In addition to representing an active area of physics research, magnetic materials are used in finite temperature applications such as computer memory technology. In this study we use the Temperature Dependent Effective Potential (TDEP) approach to calculate finite temperature properties of magnetic materials from first principles. In this approach, thermal disorder of the lattice and magnetic moments are incorporated self consistently to yield temperature-dependent properties. Calculations are performed within the framework of Density Functional Theory (DFT) using constrained, fully noncollinear magnetic moments. The effects of such thermal disorder are demonstrated across a range of temperatures spanning the magnetic transition temperature.