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First principles study of structural phase transition of YSb and ScSb compounds

机译：YSb和ScSb化合物结构相变的首要原理研究

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High pressure induced phase transition of YSb and ScSb compounds have been studied using Density Functional Theory method within Generalized Gradient Approximation. It was found that the phase transition from the NaCl-type (B1) to a CsCl-type structure (B2) began to occur at around 29 GPa for YSb compound, agreeing well with available experiments and theoretical calculations. For ScSb compound it was suggested that structural phase transition from B1 to B2 will occur at about 40 GPa, differing greatly with experimental and theoretical results. The finding that the transition pressures increase with decreasing lattice constant in the NaCl-type structure for YSb and ScSb compounds was found to be similar to the phenomena observed for LnSb (Ln: lanthanide) compounds. Mulliken charge and overlap population analysis revealed that YSb and ScSb compounds in B1 structure show similar interaction between anion and cation, while in B2 structure a higher degree of covalency was found for ScSb than that in YSb. Also, DOS and band structure of these two compounds in B1 and B2 structures were presented and analyzed.
机译：使用广义梯度近似中的密度泛函理论方法研究了YSb和ScSb化合物的高压诱导相变。发现YSb化合物从NaCl型（B1）到CsCl型结构（B2）的相变开始发生在大约29 GPa时，与可用的实验和理论计算非常吻合。对于ScSb化合物，有人建议在大约40 GPa时发生从B1到B2的结构相变，与实验和理论结果相差很大。对于YSb和ScSb化合物，NaCl型结构中过渡压力随晶格常数的减小而增加，这一发现与LnSb（Ln：镧系元素）化合物所观察到的现象相似。 Mulliken电荷和重叠种群分析表明，B1结构中的YSb和ScSb化合物在阴离子和阳离子之间显示出相似的相互作用，而B2结构中的ScSb的共价度高于YSb。此外，介绍并分析了这两种化合物在B1和B2结构中的DOS和能带结构。

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