Abstract
We report the electronic and magnetic properties of the ferromagnetic metallic SrRuO3 system using the plane-wave method within the GGA. The initial evaluation of the effect of effective Hubbard energy (Ueff = U − J) on crystal structure reveals the fully-optimized lattice parameters of a = 4.0496 and 4.0615 Å for Ueff = 0 and 2.9 eV, respectively. Then, we control the in-plane strain (εxx) in the range of εxx = −0.2 to −2.0% within the GGA + U. For all εxx values, the metallic behavior comes from the spin-up Ru 4d-eg and spin-down Ru 4d-t2g states overlapping the Fermi energy level. We find that the increment of the absolute value of εxx (|εxx|) enhances the local magnetic moment of Ru4+ ion, which exhibits the mixed low-spin and high-spin states. Interestingly, the increment of |εxx| enhances the Jahn-Teller distortion, the high-spin state contribution, and the exchange splitting between spin-up and spin-down states in Ru4+ 4d orbital. Additionally, the increment of |εxx| also increases and decreases the local magnetic moments of xy-plane and z-axis O2- ions, respectively. Our result highlights the significant role of εxx in tuning the spin state and Jahn-Teller distortion of Ru4+ ion in the system, which is essential for novel magnetic device applications.
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