Structural, elastic, electronic and magnetic properties of the transition metals based perovskites SrTMO₃ (TM = Mn, Fe, Co, Tc, Ru, Rh, Re, Os, Ir) are investigated using advanced exchange-correlation methods based on density functional theory (DFT). The calculated structural parameters are found consistent with the experiments. The elastic properties reveal that these compounds are anisotropic, mechanically stable and ductile except SrMnO₃. Electronic properties show that the strong hybridization between TM-d and O-2p states at the Fermi level make these compounds metallic expect SrMnO₃ which is half-metal. The electrical resistivity indicates that these compounds are good conductors at room temperature. Magnetic ordering and magnetic susceptibility show that SrMnO₃, SrFeO₃ and SrTcO₃ are G-type antiferromagnetic; SrCoO₃, SrRuO₃ and SrOsO₃ are ferromagnetic, whereas SrRhO₃, SrReO₃ and SrIrO₃ are paramagnetic/non-magnetic compounds. The study also confirms that TM-3d perovskites are strongly correlated electron systems while spin-orbit coupling effect is dominant in TM-5d perovskites.

使用基于密度泛函理论的高级交换相关方法研究了基于过渡金属的钙钛矿 SrTMO ₃（TM = Mn、Fe、Co、Tc、Ru、Rh、Re、Os、Ir）的结构、弹性、电子和磁性特性(DFT)。计算出的结构参数与实验一致。弹性特性表明，除了 SrMnO ₃之外，这些化合物是各向异性的、机械稳定的和可延展的。电子特性表明，在费米能级上 TM-d 和 O-2p 态之间的强杂化使这些化合物除了 SrMnO _{3 之外}具有金属性这是半金属。电阻率表明这些化合物在室温下是良导体。磁序和磁化率表明SrMnO ₃、SrFeO ₃和SrTcO ₃为G型反铁磁性；SrCoO ₃、SrRuO ₃和SrOsO ₃是铁磁性的，而SrRhO ₃、SrReO ₃和SrIrO ₃是顺磁性/非磁性化合物。该研究还证实，TM-3d 钙钛矿是强相关电子系统，而自旋轨道耦合效应在 TM-5d 钙钛矿中占主导地位。