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中国物理学会期刊

高压下RhB的相变、弹性性质、电子结构及硬度的第一性原理计算

CSTR: 32037.14.aps.63.186401

First-principles study of the structural, elastic and electronic properties of RhB under high pressure

CSTR: 32037.14.aps.63.186401
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  • 采用密度泛函理论中的赝势平面波方法系统地研究了高压下RhB的结构相变、弹性性质、电子结构和硬度. 分析表明,RhB在25.3 GPa时从anti-NiAs结构相变到FeB结构,这两种结构的弹性常数、体弹模量、剪切模量、杨氏模量和弹性各向异性因子的外压力效应明显. 电子态密度的计算结果显示,这两种结构是金属性的,且费米能级附近的峰随着压强的增大向两侧移动,赝能隙变宽,轨道杂化增强,共价性增强,非局域化更加明显. 此外,硬度计算结果显示,anti-NiAs-RhB的金属性比较弱,有着较高的硬度,属于硬质材料.

     

    The structural phase transition, elastic, electronic properties and hardness for boride rhodium (RhB) under high pressure are systematically investigated by using the pseudopotential plane-wave density functional. The obtained lattice parameters, bulk modulus and elasitc constants are in good agreement with the available experimental and previous theoretical results at zero pressure. Furthermore, the mechanism of the high pressure structural phase transition is studied in detail. Our results show that RhB undergoes a structural phase transition from anti-NiAs-type to FeB-type at 25.3 GPa, which is in good agreement with other reported theoretical result. We also predict the pressure induced elastic constants, bulk modulus, shear modulus, Young's modulus, Poisson's coefficients, and elastic anisotropy factors, and find that the pressure has an important influence on the elastic properties. The calculated electronic density of states reveals that the pressure will strengthen the orbital hybridization between the Rh states and B states, the nonlocal effect and the strength of the covalent bond. Finally, on the basis of the Mulliken overlap populationanalysis, we obtain that the hardness of anti-NiAs-RhB is 18.1 GPa, which is compatible to the experimental value.

     

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