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首页> 外文期刊>Physica, B. Condensed Matter >Structural and thermodynamic properties of Os from first-principles calculations
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Structural and thermodynamic properties of Os from first-principles calculations

机译：从第一性原理计算得出s的结构和热力学性质

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We investigate the structural, thermodynamic and electronic properties of Os by plane-wave pseudopotential density functional theory method. The obtained lattice constants, bulk modulus and cell volumes per formula unit are well consistent with the available experimental data. Especially, from our calculated bulk modulus, we conclude that Os is more compressible than diamond. Moreover, the temperature induced phase transition of Os from HCP structure to FCC structure has been obtained. It is found that the transition temperature of Os at zero pressure is 2702 K. However no transition pressure is found in our calculations. The effect of bulk modulus B as well as other thermodynamic properties of Os (including the thermal expansion α and the Grüneisen constant γ) on temperatures have also been studied. Our calculated thermal expansion α=1.510×10~(-5) K~(-1) and the Grüneisen constant γ=2.227 for HCP structure at room temperature agree very well with the experimental data. The density of states for HCP structure at 0 K and FCC structure at transition temperature 2702 K are also investigated in our work.
机译：我们通过平面波伪势密度泛函理论方法研究了s的结构，热力学和电子性质。每个公式单位获得的晶格常数，体积模量和晶胞体积与可用的实验数据完全一致。特别是，根据我们计算的体积模量，我们得出结论，Os比金刚石更易压缩。而且，已经获得了Os从HCP结构到FCC结构的温度诱导的相变。发现零压下Os的转变温度为2702K。但是在我们的计算中未发现转变压力。还研究了体积模量B以及Os的其他热力学性质（包括热膨胀α和Grüneisen常数γ）对温度的影响。我们在室温下计算出的HCP结构的热膨胀α= 1.510×10〜（-5）K〜（-1）和Grüneisen常数γ= 2.227与实验数据非常吻合。在我们的工作中，还研究了HCP结构在0 K下的状态密度和FCC结构在转变温度2702 K下的状态密度。

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