论文标题

银基类似物的相关强度

Strength of Correlations in a Silver Based Cuprate Analogue

论文作者

Piombo, Riccardo, Jezierski, Daniel, Martins, Henrique Perin, Jaroń, Tomasz, Gastiasoro, Maria N., Barone, Paolo, Tokár, Kamil, Piekarz, Przemyslaw, Derzsi, Mariana, Mazej, Zoran, Abbate, Miguel, Grochala, Wojciech, Lorenzana, José

论文摘要

已提出AGF2作为铜酸盐类似物,需要很强的相关性和明显的共价。另一方面,氟化物通常相当离子,而4D过渡金属的相关性往往比其3D对应物的相关性较小,这需要进行进一步的审查。我们将AGF和AGF2的价值带光发射和螺旋体 - 速率光谱与小簇中的计算结合在一起,以估算Ag 4D库仑相互作用U 4D和电荷转移能量的值。基于这些值,根据Zaanen-Sawatzky-Allen分类方案,AGF2可以分类为电荷转移相关绝缘子。因此,我们从相关的角度来确认材料是铜矿类似物,表明如果通过掺杂实现金属化,则应该成为高温超导体。我们还介绍了Hubbard U在密度功能“+U”方法中的计算,并讨论了其与光谱中Hubbard U的关系。

AgF2 has been proposed as a cuprate analogue which requires strong correlation and marked covalence. On the other hand, fluorides are usually quite ionic and 4d transition metals tend to be less correlated than their 3d counterparts, which calls for further scrutiny. We combine valence band photoemission and Auger-Meitner spectroscopy of AgF and AgF2 together with computations in small clusters to estimate values of the Ag 4d Coulomb interaction U 4d and charge-transfer energy. Based on these values, AgF2 can be classified as a charge-transfer correlated insulator according to the Zaanen-Sawatzky-Allen classification scheme. Thus, we confirm that the material is a cuprate analogue from the point of view of correlations, suggesting that it should become a high-temperature superconductor if metallization is achieved by doping. We present also a computation of the Hubbard U in density functional "+U" methods and discuss its relation to the Hubbard U in spectroscopies.

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