Electronic structures of iron and cobalt pyrites.
Electronic structures of iron and cobalt pyrites.
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DOI：
10.1103/physrevb.48.15781
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发表时间：
1993-12
期刊：
影响因子：
--
通讯作者：
Zhao;Callaway;Hayashibara
中科院分区：
文献类型：
--
作者：
Zhao;Callaway;Hayashibara
We report self-consistent, all-electron, local-spin-density calculations of energy bands of iron and cobalt pyrites (${\mathrm{FeS}}_{2}$ and ${\mathrm{CoS}}_{2}$). We find ${\mathrm{FeS}}_{2}$ to be a moderately small-band-gap semiconductor and ${\mathrm{CoS}}_{2}$ to be an almost half-metallic ferromagnet. The predicted Fermi surface of ${\mathrm{CoS}}_{2}$ is described.
We report self-consistent, all-electron, local-spin-density calculations of energy bands of iron and cobalt pyrites (${\mathrm{FeS}}_{2}$ and ${\mathrm{CoS}}_{2}$). We find ${\mathrm{FeS}}_{2}$ to be a moderately small-band-gap semiconductor and ${\mathrm{CoS}}_{2}$ to be an almost half-metallic ferromagnet. The predicted Fermi surface of ${\mathrm{CoS}}_{2}$ is described.