我們運用密度泛函理論架構下的廣義梯度近似與投影綴加波方法對鈣釕氧化物CaRuO3的電子結構進行第一原理研究。此外，為考慮釕離子之d軌域電子的局域化庫侖作用，我們同時以廣義梯度近似為基礎對此化合物展開修正計算。結果顯示鈣釕氧化物CaRuO3屬於鐵磁導體。另一方面，計算結果亦表明局域庫侖效應的修正與晶體結構的最佳化是獲得合理磁性基態的必要條件。

Based on first principles, we use GGA and PAW method in the framework of density functional theory to investigate electronic structure of perovskite ruthenate CaRuO3. Additionally, we also perform GGA+U calculation to include the on site Coulomb interaction of Ru ion. The total-energy studies show that CaRuO3 stabilize in metallic conducting ground state with ferromagnetic ordering. Furthermore, the calculation show that it is necessary to carry out GGA+U scheme and structure optimization on this system.

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