论文标题
交换相关和核心电子近似值对计算出的超导过渡温度的影响
Effect of exchange-correlation and core-electron approximations on the calculated superconducting transition temperature of palladium hydride
论文作者
论文摘要
对PDH的超导过渡温度(TC)的现实预测是一个长期的挑战,因为它取决于对电子和声子条带结构的稳健计算,以获得电子 - 音纸散射矩阵元素。迄今为止,采用密度功能理论(DFT)的第一原理计算基于选定的交换相关和核心电子近似。结合非谐度的TC产生了更现实的价值,但是除非引入可调节参数,否则仍然与实验强烈不同意。在这里,我们考虑了TC在谐波近似中使用DFT预测的值取决于所采用的DFT方案。这项工作的基本原理是,除非在谐波近似中的TC计算很强,否则尽管不正确,否则没有可有意义地纳入非谐度的坚实基础。测试了六种交换相关近似(LDA,PBE,PBESOL)和核心电子近似(PAW,USPP)的组合。经过精心系统的方法,发现计算出的TC在测试的DFT方案中的因素超过两个因素。这强烈表明,“标准” DFT即使包括非谐调,对于PDH也不可靠,这意味着将需要一种更高的方法来计算逼真的晶格常数和声子结构,因此可以准确地预测TC。
Realistic prediction of the superconducting transition temperature (Tc) for PdH is a long-standing challenge, because it depends on robust calculations of the electron and phonon band structures to obtain the electron-phonon scattering matrix element. To date, first-principles calculations employing density functional theory (DFT) have been based on selected exchange-correlation and core-electron approximations. Incorporating anharmonicity produced a more realistic value of Tc that nevertheless still disagreed strongly with experiment unless adjustable parameters were introduced. Here we consider how the value of Tc predicted using DFT in the harmonic approximation depends on the DFT scheme employed. The rationale for this work is that unless the calculation of Tc within the harmonic approximation is robust, albeit incorrect, there is not a solid foundation for incorporating anharmonicity meaningfully. Six combinations of exchange-correlation approximation (LDA, PBE, PBEsol) and core-electron approximation (PAW, USPP) were tested. Following a carefully systematic methodology, the calculated Tc was found to vary by a factor exceeding two across the tested DFT schemes. This suggests strongly that "standard" DFT, even including anharmonicity, is not reliable for PdH, implying that a higher-rung method will be needed to calculate a realistic lattice constant and phonon band structure, and so predict Tc accurately.