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Theoretical Prediction of the Structural, Elastic, Electronic and Thermodynamic Properties of Binary CoP3 and Ternary FeCoP3 Skutterudites Materials
SPIN ( IF 1.8 ) Pub Date : 2020-02-17 , DOI: 10.1142/s2010324720500113
Riadh Zouablia 1 , Ghlamallah Benabdellah 2 , Mohamed Mokhtari 3 , Said Hiadsi 1
Affiliation  

The structural, elastic, electronic and thermodynamic properties of skutterudite binary compound CoP3 and the ternary alloy FeCoP3 were investigated by using the full-potential linearized augmented plane-wave plus local orbitals method within the approximation GGA-PBEsol functional. The computed lattice constants, bulk moduli and the pressure derivative of the bulk moduli at the equilibrium are in good agreement with the published experimental data. The brittleness and ductility of these materials were studied by the analysis of the elastic constants and other mechanical parameters, where we have found that both CoP3 and FeCoP3 are ductile materials. The electronic band structure calculation, using the modified Becke-Johnson potential (TB-mBJ), shows that the skutterudite binary compound CoP3 at equilibrium, present a narrow indirect bandgap of 0.524[Formula: see text]eV where the ternary alloy FeCoP3 is a metal behavior. Finally, we investigated the impact of pressure [Formula: see text] and temperature [Formula: see text] on the lattice parameters, heat capacities [Formula: see text], Debye temperatures [Formula: see text] and the entropies [Formula: see text] using the quasi-harmonic Debye model.

中文翻译:

二元 CoP3 和三元 FeCoP3 方钴矿材料的结构、弹性、电子和热力学性质的理论预测

方钴矿二元化合物 CoP 的结构、弹性、电子和热力学性质3和三元合金 FeCoP3通过使用近似 GGA-PBEsol 泛函内的全势线性化增强平面波加局部轨道方法进行了研究。计算的晶格常数、体积模量和平衡时体积模量的压力导数与已发表的实验数据非常吻合。通过对弹性常数和其他力学参数的分析研究了这些材料的脆性和延展性,我们发现 CoP3和 FeCoP3是韧性材料。使用修正的 Becke-Johnson 势 (TB-mBJ) 进行的电子能带结构计算表明,方钴矿二元化合物 CoP3在平衡时,呈现出 0.524 的窄间接带隙 [公式:见正文]eV 其中三元合金 FeCoP3是一种金属行为。最后,我们研究了压力 [公式:见正文] 和温度 [公式:见正文] 对晶格参数、热容量 [公式:见正文]、德拜温度 [公式:见正文] 和熵 [公式:见文本]使用准谐波德拜模型。
更新日期:2020-02-17
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