论文标题
化学压力对自旋1/2 kagome矿物质的电子和磁性的作用
Role of chemical pressure on the electronic and magnetic properties of spin-1/2 kagome mineral averievite
论文作者
论文摘要
我们研究了Kagome Mineral Averievite（CSCL）Cu $ _5 $ V $ _2 $ _2 $ o $ $ _ {10} $及其磷酸盐模拟（CSCL）CU $ _5 $ _5 $ p $ _2 $ _2 $ _ {10} $使用第一Principles计算。这些化合物的晶体结构具有cu $^{2+} $ kagome层，夹在Cu $^{2+} $ -p $ -p $^{5+} $/cu $/cu $^{2+} $ - v $^{5+} $^{5+} $ honeycomb planes，带有pyrochlore slabs slabs slabs corne corne corne shared cu cu-trawra cu-trawra cu-trawra。诱导的化学压力对V替代V的效应会导致结构和磁性的显着变化。即使在两种材料中，Kagome层中的平面内抗磁性（AFM）耦合（J $ _1 $）相似，但Kagome和Honeycomb层之间的平面间AFM耦合（J $ _2 $）在P-Variant中的五倍在增加磁性挫败感的情况下增加了五倍，从而增加了CONSTIRED cu totering cuu-tetrah in CompateRah cousitrah cuu-tetrah cuu-tetra。
We investigate the electronic and magnetic properties of the kagome mineral averievite (CsCl)Cu$_5$V$_2$O$_{10}$ and its phosphate analog (CsCl)Cu$_5$P$_2$O$_{10}$ using first-principles calculations. The crystal structure of these compounds features Cu$^{2+}$ kagome layers sandwiched between Cu$^{2+}$-P$^{5+}$/Cu$^{2+}$-V$^{5+}$ honeycomb planes, with pyrochlore slabs made of corner-sharing Cu-tetrahedra being formed. The induced chemical pressure effect upon substitution of V by P causes significant changes in the structure and magnetic properties. Even though the in-plane antiferromagnetic (AFM) coupling (J$_1$) within the kagome layer is similar in the two materials, the inter-plane AFM coupling (J$_2$) between kagome and honeycomb layers is five times larger in the P-variant increasing the degree of magnetic frustration in the constituting Cu-tetrahedra.
