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P掺杂YVO4电子结构和弹性性能的第一性原理研究
First-Principles study of Electronic structure and elastic properties of P-doped YVO4
摘要点击 111  全文点击 42  投稿时间:2016-12-19  修订日期:2017-01-17
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DOI编号  
中文关键词   YVO4  YV0.75P0.25O4  电子结构  弹性常数  第一性原理
英文关键词   YVO4  YV0.75P0.25O4  electronic structure  elastic properties  first-principles
基金项目   贵州省教育厅绿色节能材料重点实验室开放基金重点项目
作者单位E-mail
张晓明  xmzhang1992@qq.com 
罗姣莲  jiaolianluo@qq.com 
中文摘要
    基于密度泛函理论(DFT)的第一性原理平面波超软赝势平面波方法, 在零压的条件下, 建立了未掺杂以及P原子取代V原子的YVO4与YV0.75P0.25O4模型, 然后对模型进行了电子结构和弹性性能的计算. 计算结果表明: 锆英石结构YVO4与YV0.75P0.25O4在零压下是稳定的; YV0.75P0.25O4属于延展性材料, 具有大的弹性各项异性特征, YV0.75Px0.25O4的体积模量、 剪切模量、 杨氏模量分别为136.61GPa、 62.14GPa、 161.87GPa, 泊松比为0.303, 研究结果表明P掺杂能减少YVO4的体积模量, 并且增大其剪切模量与杨氏模量.
英文摘要
    The electronic structure and elastic properties of the YVO4 and YV0.75P0.25O4 crystals were simulated and calculated by the first-principles pseudo-potential method based on density functional theory (DFT). The YVO4 and YV0.75P0.25O4 models were established under the zero pressure conditions. The calculated results show that the YVO4 and YV1-xPxO4 crystals are stable at zero pressure and the equilibrium structural parameters agree well with the experimental values. YV0.75P0.25O4 presents larger elastic anisotropy, and better ductility. For YV0.75P0.25O4, the calculated bulk modulus, shear modulus, and the Young’s modulus are 136.61GPa, 62.14GPa, and 161.87GPa, respectively. The Poisson’s ratio is 0.303. The results also show that P-doped can increase the shear modulus and Young’s modulus, and reduce the bulk modulus.

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