In this GGA study, electronic and magnetic properties were investigated with the implementation of the FP-LAPW method within the framework of DFT. Resulting compounds Ag_0.125Sr_0.875O and Au_0.125Sr_0.875O were formed by substituting transition metal atoms silver and gold in strontium oxide with 12.5% concentration. Formation energy values show the compounds are stable in the ground state. Volume optimization curves predict the doped compounds are stable in the ferromagnetic phase. Total DOS and band structure plots display half-metallicity at the Fermi level, and also magnetic moment was found in the supercells.

中文翻译：

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过渡金属原子银和金掺杂的SrO中半金属的起源：第一个原理计算

在此GGA研究中，通过在DFT框架内实施FP-LAPW方法研究了电子和磁性。通过将过渡金属原子银和金代入浓度为12.5％的氧化锶中来形成所得化合物Ag _0.125 Sr _0.875 O和Au _0.125 Sr _0.875O。地层能值表明这些化合物在基态下是稳定的。体积优化曲线预测掺杂的化合物在铁磁相中是稳定的。总的DOS和能带结构图显示了费米能级的半金属性，并且在超级电池中也发现了磁矩。