铜酸盐
凝聚态物理
超导电性
库仑
兴奋剂
电荷(物理)
物理
赫巴德模型
价(化学)
计算
材料科学
量子力学
数学
电子
算法
作者
Riccardo Piombo,Daniel Jezierski,Henrique P. Martins,Tomasz Jaroń,Maria N. Gastiasoro,Paolo Barone,Kamil Tokár,Przemysław Piekarz,Mariana Derzsi,Zoran Mazej,M. Abbate,Wojciech Grochala,J. Lorenzana
出处
期刊:Physical review
[American Physical Society]
日期:2022-07-25
卷期号:106 (3)
被引量:9
标识
DOI:10.1103/physrevb.106.035142
摘要
${\mathrm{AgF}}_{2}$ has been proposed as a cuprate analog, 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 ${\mathrm{AgF}}_{2}$ together with computations in small clusters to estimate values of the Ag $4d$ Coulomb interaction ${U}_{4d}$ and charge-transfer energy ${\mathrm{\ensuremath{\Delta}}}_{pd}$. Based on these values, ${\mathrm{AgF}}_{2}$ 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 analog 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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