论文标题
srcu $ _2 $（bo $ _3 $）$ _ 2 $在压力下：第一原则研究
SrCu$_2$(BO$_3$)$_2$ under pressure: a first-principle study
论文作者
论文摘要
使用密度功能理论（DFT）的带构结构计算，我们研究了晶体结构，晶格动力学和Shastry-Sutherland Magnet Srcu $ _2 $（BO $ _3 $）$ _ 2 $中的磁相互作用，在压力下，集中于实验性相关的压力上，高达4 gpa。彻底处理了候选中间阶段中的所有趋势，包括对某些拉曼活性声子模式的特定预测，这些预测可用于固定中间相的性质。
Using density-functional theory (DFT) band-structure calculations, we study the crystal structure, the lattice dynamics, and the magnetic interactions in the Shastry-Sutherland magnet SrCu$_2$(BO$_3$)$_2$ under pressure, concentrating on experimentally relevant pressures up to 4 GPa. All tendencies inside the candidate intermediate phases are thoroughly worked out, including specific predictions for some Raman active phonon modes that could be used to pin down the nature of the intermediate phase.
