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首页> 外文期刊>Physica status solidi, B. Basic research >Structural, electronic and optical properties of Ru2Si3, Ru2Ge3, Os2Si3 and Os2Ge3
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Structural, electronic and optical properties of Ru2Si3, Ru2Ge3, Os2Si3 and Os2Ge3

机译：Ru2Si3，Ru2Ge3，Os2Si3和Os2Ge3的结构，电子和光学性质

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We have performed a comparative study of structural, electronic and optical properties of Ru2Si3, Ru2Ge3, Os2Si3 and Os2Ge3 by means of ultrasoft pseudopotential and full-potential linearized augmented plane wave methods. The estimated difference in the cohesion energy between the low-temperature orthorhombic phase and the high temperature tetragonal one for all these compounds indicates that the former phase is lower in energy with respect to the latter one. All materials in the orthorhombic structure are found to be direct band-gap semiconductors, still some of them in the tetragonal structure display an indirect nature (Os2Si3) or a competitive direct-indirect character (Ru2Ge3) of the gap. Optical properties are discussed by analyzing the imaginary part of the dielectric function and the dipole matrix elements corresponding to different interband transitions indicating for osmium silicide and germanide the presence of low-energy transitions with an appreciable value of the oscillator strength. [References: 33]
机译：我们已经通过超软伪电位和全电位线性化增强平面波方法对Ru2Si3，Ru2Ge3，Os2Si3和Os2Ge3的结构，电子和光学性质进行了比较研究。对于所有这些化合物，低温正交晶相和高温四方晶相之间的内聚能估计差表明，前者相的能量低于后者。正交晶结构中的所有材料均被发现是直接带隙半导体，四方结构中的某些仍显示出间隙的间接性质（Os2Si3）或竞争性直接-间接特征（Ru2Ge3）。通过分析介电函数的虚部和对应于不同带间跃迁的偶极矩阵元素来讨论光学性质，这表明硅化os和锗化物存在低能跃迁，且振荡器强度具有可观的值。 [参考：33]

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