关注: 1) 镧系与锕系金属氢化物 2) 计算方法摘录 3) 高压研究意义 研究意义摘录 摘录1: The study of structural phase transition in solids at highpressure has been a challenging area of research for the last few decades. In thecase of rare earth compounds, both lanthanides and actin ...
关注: 1) 金属氢与物理学家Neil Ashcroft的 2) 氢化物的最新及经典文献收集 解读 FeHn(1-3) FeH2 I4/mmm. a= 2.479 , c =8.415 , Z = 4 at 67 GPa The structure, obtained at 67 GPa by placing 8 H atoms in the 4c (0, 1/2, 0) and 4d (0, 1/2, 1/4) positions ...
关注: 1) 镧系及锕系元素及其化合物高压相变的理论及实验研究 2) 镧系及锕系元素及其化合物电子结构的理论及实验研究 3) 超导体的分类及超导转变温度的理论计算: MgB2 vs AlB2 MgB2 type structure The coexistence of 2D covalent in-plane and 3D metallic-type interlayer conducting bands is a pecu ...
关注: 1) 结构搜索如何才能可靠 2)如何追踪声子虚频,获得稳定的结构 3)面心立方结构原子顶角和面心处的原子所处化学环境一样吗? 4)常见晶体结构分析 参考网址: http://www2.uncp.edu/home/mcclurem/models/raytrace/fcc/fcc.html Spacefilling Unit Cell A spacefilling u ...
关注: 1) 化学键的分析方法:ELF、bader charge、 bond critical points . 2) 电子结构与化学键分析的区别 Thanks to Yanchao Wang: We first calculated the electron localization functions (ELF), known to be an informative tool to distinguish different bo ...