Experimental and computational study of the core-level crossing transition in iridium at high pressure
Experimental and computational study of the core-level crossing transition in iridium at high pressure
复制标题
高压铱芯层交叉跃迁的实验与计算研究
DOI：
10.1103/physrevb.109.024101
复制
发表时间：
2024
影响因子：
3.7
通讯作者：
Storm C
中科院分区：
文献类型：
--
作者：
Storm C
一个核心的水平交叉（CLC）所造成的极端压缩已计算发生在Ir金属在80 GPa，类似于以前报道的过渡在Os在392 GPa。我们目前的结果从静态高压衍射实验和理论研究的压缩行为的Ir高达159 GPa，远高于计算的CLC转变压力。我们的实验和计算结果都没有发现在这个压力范围内存在CLC的证据，相反，我们的第一原理计算表明，在400 GPa的高得多的压力下，CLC发生在Ir中。此外，计算分析的CLC在Ir，结合以前的工作对Os，表明CLC在高压下是实验检测不到的。
A core-level crossing (CLC) resulting from extreme compression has been calculated to occur in Ir metal at 80 GPa, analogous to a transition previously reported in Os at 392 GPa. We present results from static high-pressure diffraction experiments and theoretical investigations on the compressive behavior of Ir up to 159 GPa, well above the calculated CLC transition pressure. Neither our experimental nor computational results find evidence for a CLC over this pressure range, and instead, our first-principles calculations suggest that the CLC occurs in Ir at the much higher pressure of 400 GPa. Furthermore, computational analysis of the CLC in Ir, combined with previous work on Os, indicates that CLCs at high pressure are not experimentally detectable.