First-principles study on the electronic and magnetic properties of perovskite ruthenate SrRuO3

We report a self-consistent full-potential LMTO band structure calculation on the electronic and magnetic properties of Ru-based perovskite SrRuO3 in this article. For the assumed simple cubic structure with lattice constant a = 0.3923 nm, the calculated spin moment per SrRuO3 unit is 1.29 mu (B). Most of the moment (approximately 65%) is located on the Ru site within a unit cell and the spin moment of each oxygen atom is about 0.10 mu (B). The electronic density of states at Fermi level E-F is about 43.5 (states/Ry/f.u.). For the practical orthorhombic structured SrRuO3, the present calculation predicts a spin moment similar to 1.08 mu (B)/f.u. and the corresponding DOS at Fermi level is similar to 61.0 (states/Ry/f.u.). The present band calculation yields a reasonable enhancement of electron mass in comparison with a previous specific heat measurement at low temperature. It is concluded that SrRuO3 is a typical itinerant ferromagnet instead of a highly correlated electron system. (C) 2001 Elsevier Science B.V. All rights reserved.