立方型磷属钍化合物ThPn和Th3Pn4（Pn = P，As，Sb）弹性和电子性质的从头算研究
Ab initio study of elastic and electronic properties of cubic thorium pnictides ThPn and Th3Pn4 (Pn = P, As, and Sb)
摘要：
采用全势线性缀加平面波方法和交换关联势的广义梯度近似，对六种立方钍磷属元素化物ThPn和Th3Pn 4（Pn = P，As，Sb）的弹性和电子性质进行了比较研究，优化了晶格参数、理论密度、独立弹性常数（Cij）、体模量（B）、剪切模量（G）、杨氏模量（Y）、和泊松比（ν），并与现有的理论和实验数据进行了比较分析。系统地研究了所有ThPn和Th3Pn 4相的电子能带结构、总态密度和分态密度。此外，还讨论了磷族钍化合物中的原子间成键图，以及ThPn相和Th3Pn 4相的相对稳定性。
英文摘要：
Full-potential linearized augmented plane-wave method with the generalized gradient approximation for the exchange-correlation potential was applied for comparative study of elastic and electronic properties of six cubic thorium pnictides ThPn and Th3Pn4, where Pn = P, As, and Sb. Optimized lattice parameters, theoretical density, independent elastic constants (Cij), bulk moduli (B), shear moduli (G), Young's moduli (Y), and Poisson's ratio (ν) were obtained for the first time and analyzed in comparison with available theoretical and experimental data. The electronic band structures, total and partial densities of states for all ThPn and Th3Pn4 phases were examined systematically. Moreover, the inter-atomic bonding pictures in thorium pnictides, as well as the relative stability of ThPn versus Th3Pn4 phases were discussed.
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