对Sr $_{3}$ OsO $_{6}$奇异磁态的理解
Understanding the Curious Magnetic State of Sr$_{3}$OsO$_{6}$
摘要：
受最近关于含单过渡金属的双钙钛矿化合物的高T $_c$铁磁绝缘态的报道的启发，Sr $_3$ OsO $_6$（Wakabayashi et.例如，Nature Commun { \bf 10} 535，2019），我们通过采用第一原理计算结合两个Os位点的完整$t_{2g}$多重态问题的精确对角化来研究这种奇怪的行为。我们的分析强调了Sr $_3$ OsO $_6$在外延生长薄膜中立方相的稳定性是铁磁相关性和高温标度的关键，这也为姐妹化合物Ca $_3$ OsO $_6$在其单斜结构中表现出低T $_N$反铁磁性提供了一个自然的解释.进一步的绝缘性能被发现是由半填充的自旋轨道耦合$j=3/2$歧管的$d^{2}$ Os的Mott间隙的开放驱动。我们指出，锶$_2$ CaOsO $_6$，自然形成的立方相将是值得探索的，作为未来的候选人，表现出高T $_c$铁磁绝缘状态的散装形式。
英文摘要：
Motivated by the recent report on high T$_c$ ferromagnetic insulating state of single transition metal containing double perovskite compound, Sr$_3$OsO$_6$ (Wakabayashi et. al., Nature Commun {\bf 10} 535, 2019), we study this curious behavior by employing first-principles calculations in conjunction with exact diagonalization of full $t_{2g}$ multiplet problem of two Os sites. Our analysis highlights the fact that stabilization of Sr$_3$OsO$_6$ in the cubic phase in epitaxially grown thin film is the key to both ferromagnetic correlation and high temperature scale associated to it. This also provides a natural explanation for the sister compound, Ca$_3$OsO$_6$ to exhibit low T$_N$ antiferromagnetism in its monoclinic structure. Further the insulating property is found to be driven by opening of Mott gap in the half filled spin-orbit coupled $j=3/2$ manifold of $d^{2}$ Os. We point out that Sr$_2$CaOsO$_6$ which naturally forms in the cubic phase would be worthwhile to explore as a future candidate to exhibit high T$_c$ ferromagnetic insulating state in bulk form.
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