First-Principles calculations of disorder in Mn-Sb-Te systems

We present first principles calculations of Mn-Sb-Te using the Locally-Self consistent Multiple Scattering (LSMS) framework, a real space first principles code for scalable first principles density functional theory calculations of materials. Simulations of disordered systems at realistic concentrations require large cells with thousands of atoms. Traditional first principles methods scale cubically with the number of atoms and is computationally prohibitive for large system sizes. This talk will present a brief overview of the real-space formalism of LSMS, which allows first-principles calculations of O(100,000) atoms. Next, we will present results of the influence of disorder on the energetics and magnetic properties of Mn-Sb-Te systems.