期刊
PHYSICAL REVIEW B
卷 80, 期 19, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.80.195204
关键词
ab initio calculations; mercury alloys; mercury compounds; phonons; selenium alloys; specific heat; spin-orbit interactions; tellurium alloys; valence bands
资金
- CONACyT Mexico [J-59853-F]
- PROALMEX/DAAD
- CNS IPICYT Mexico
- Spanish MCYT [MAT2007-65990-C03-03, CSD2007-00045]
We report ab initio calculations of the electronic band structure and the phonon dispersion relations of the zincblende-type mercury chalcogenides (beta-HgS, HgSe, and HgTe). The latter have been used to evaluate the temperature dependence of the specific heat, which has been compared with experimental data. The electronic band structure of these materials has been confirmed to have an inverted direct gap of the alpha-tin type, which makes HgSe and HgTe semimetallic. For beta-HgS, however, our calculations predict a negative spin-orbit splitting that restores semiconducting properties to the material in spite of the inverted gap. We have calculated the spin-orbit induced linear terms in k, which appear at the Gamma(8) valence bands. We have also investigated the pressure dependence of the crystal structure and the phonons.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据