Lattice dynamical and thermodynamical properties of ReB2, RuB2, and OsB2 compounds in the ReB2 structure
Lattice dynamical and thermodynamical properties of ReB2, RuB2, and OsB2 compounds in the ReB2 structure
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DOI：
10.1088/1674-1056/21/10/106301
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发表时间：
2012-10
影响因子：
1.7
通讯作者：
E. Deligoz;K. Çolakoǧlu;Y. Ciftci
中科院分区：
文献类型：
--
作者：
E. Deligoz;K. Çolakoǧlu;Y. Ciftci
在密度泛函理论的框架下，在广义梯度近似下研究了ReB2，RuB2和OsB2的结构和晶格动力学性质。目前的研究结果表明，这些化合物是动态稳定的所考虑的结构。给出了材料的内能、自由能、熵、热容等物理性质随温度的变化规律。所得结果与现有的实验和理论数据吻合良好。
Structural and lattice dynamical properties of ReB2, RuB2, and OsB2 in the ReB2 structure are studied in the framework of density functional theory within the generalized gradient approximation. The present results show that these compounds are dynamically stable for the considered structure. The temperature-dependent behaviors of thermodynamical properties such as internal energy, free energy, entropy, and heat capacity are also presented. The obtained results are in good agreement with the available experimental and theoretical data.