Estimation of Muon Stopping Site in CoCr2O4 Using Density Functional Theory

Abstract

Spinel material Cobalt Chromite (CoCr2O4) is a ferrimagnetic material with TC of about 93 K. This compound has attracted much attention due to the presence of electrical polarization which related to spiral magnetic transition at TS = 26 K. [Physical Review B, 70, 214434, 2004]. This spiral magnetic transition phenomena could be explored by experiment using Muon Spin Rotation, Relaxation, and Resonance (liSR) . Positive muon in liSR plays a role as a local magnetic probethus, we need to determine the muon stopping site information. In this study, we investigate the muon stopping site of CoCr2O4 with ferrimagnetic ground state using spin polarized Density Functional Theory implemented in Full-potential Linearized Augmented Plane Wave (FLAPW) method. The exchange-correlation effect was considered in the scheme of GGA+Ueff approximation. Based on the minimum energy of electrostatic potential, we obtain the muon stopping site around the three Oxygen ions in the tetrahedral site of Cobalt.