Structure independent properties of expanded crystalline mercury
Structure independent properties of expanded crystalline mercury
复制标题
膨胀结晶汞的结构独立特性
DOI：
10.1088/0305-4608/5/1/011
复制
发表时间：
1975
期刊：
影响因子：
--
通讯作者：
R. G. Ross
中科院分区：
文献类型：
--
作者：
M. Devillers;R. G. Ross
已计算出膨胀结晶汞在密度范围 14.6-5 g cm-3 内三种不同晶体结构（bcc、fcc 和菱面体结构）的能带结构。在布里渊区的几个对称点上使用了简单的局部赝势计算方案。我们计算的主要结果或多或少与所选结构无关，是：正常金属区域 14.6 g cm-3> rho >11 g cm-3，实际带隙起始于约 8.5 g cm-3 和半导体区域 8 g cm-3> rho >5 g cm-3。与膨胀液态汞的实验数据进行了比较。
The band structure of expanded crystalline mercury has been calculated in the density range 14.6-5 g cm-3 for three different crystal structures, bcc, fcc, and rhombohedral structure. A simple local pseudopotential calculation scheme has been used in a few symmetry points of the Brillouin zone. The main results of our calculations, more or less independent of the chosen structure, are: a normal metallic region 14.6 g cm-3> rho >11 g cm-3, a real band gap starting at about 8.5 g cm-3 and a semiconducting region 8 g cm-3> rho >5 g cm-3. A comparison with experimental data for expanded liquid mercury has been made.