First principles investigation of Na doping effects on the structural, magnetic, and electronic properties in SrRuO3

The structural, electronic and magnetic properties of Sr1−xNaxRuO3 have been investigated using the pseudo-potential plane wave method within the generalized gradient approximation GGA + U method by first principles. The results show that all structures of Sr1–xNaxRuO3 (x = 0, 0.125, 0.25) are ferromagnetic phase. There is a more strong Jahn–Teller distortion of the RuO6 octahedra in Na doped compounds. Na doping cannot induce magnetic phase transition in SrRuO3. A Stoner mechanism for ferromagnetism in SrRuO3 is weakened by Na doping, which can lead to a reduction of effective magnetic moment. Na doping lowers the density of states at Fermi lever and decreases the number of electrons above the Fermi energy, which indicates that the pure SrRuO3 is more metallic than Sr0.875Na0.125RuO3 and Sr0.75Na0.25RuO3. However, the metal-insulator transition has not happened when Na only substitutes on the Sr site in SrRuO3.