First-principles studies on the electromagnetic properties of a pyrochlore ruthenate Ca2Ru2O7

Abstract

The electronic band structure of Ca2Ru2O7 has been calculated using the self-consistent full potential non-orthogonal local orbital minimum basis scheme based on the density functional theory within the local density approximation. The Ru 4d and O 2s, 2p states play important roles near the Fermi level. Our study shows that there is a small gap near the Fermi level. This small direct gap has a magnitude of about 0.3eV along K - Γ - L line. The calculated magnetic moment of Ca2Ru2O7 within LDA scheme is B 0.34μB close to the experimental value of 0.36μB. © 2016 Pushpa Publishing House, Allahabad, India.