论文标题
研究电子相关对钒的传输特性和语音状态的影响
Investigating the effect of electronic correlation on transport properties and phononic states of Vanadium
论文作者
论文摘要
在目前的工作中，我们试图研究电子相关性对传输特性和钒（V）的语音状态的重要性。计算了温度依赖性的电阻率（$ρ$）和导热率的电子部分（$κ_E$），这是由于电子 - 电子相互作用（EEI）和电子波相互作用（EPIS）引起的。与EPIS引起的$ρ$相比，由于EEIS引起的$ρ$的值非常小。例如，在300 K时，由于EEIS（EPIS）的计算值为$ \ sim $ 0.859 $ \ times10^{ - 3} $（$ \ sim $ 0.20）$μΩ$ m。发现由于EPIS引起的$κ_e$的幅度与实验结果非常吻合。这些观察结果表明，EEIS对V的重要性可忽略的V。 $μ$ vk $^{ - 1} $）。此外，DFT+DMFT值为300 K的$ S $与可用的实验数据（-1.06 $ $ $ vk $^{ - 1} $，1.0 $μ$ $ vk $^{ - 1} $）。除此之外，还进行了DFT和DFT+DMFT水平的语音状态的研究。 DFT+DMFT处获得的语音带结构和声子DOS与DFT的不同程度不同。 DFT（DFT+DMFT）获得的语音状态的最大能量为$ \ sim $ 33.83（$ \ sim $ 35.15）MEV，其中DFT+DMFT的结果更接近实验数据（35.15，36.98＆41.77 MEV）。这些结果强调了电子相关性在简单相关V金属的$ s $＆Phononic状态上的重要性。
In the present work, we have tried to investigate the importance of electronic correlation on transport properties and phononic states of Vanadium (V). The temperature-dependent electrical resistivity ($ρ$) and electronic part of thermal conductivity ($κ_e$) due to electron-electron interactions (EEIs) and electron-phonon interactions (EPIs) are computed. The values of $ρ$ due to EEIs are found to be extremely small in comparison to $ρ$ due to EPIs. For instance, at 300 K, the calculated value of $ρ$ due to EEIs (EPIs) is $\sim$ 0.859$\times10^{-3}$ ($\sim$ 0.20) $μΩ$m. The magnitudes of $κ_e$ due to EPIs are found to be in good agreement with the experimental results. These observations indicate the negligible importance of EEIs to these quantities for V. However, at 300 K, the value of Seebeck coefficient ($S$) at DFT+DMFT level ($\sim$ -0.547 $μ$VK$^{-1}$) is found to be entirely different than at DFT level ($\sim 7.401$ $μ$VK$^{-1}$). Also, the DFT+DMFT value of $S$ at 300 K is in good match with the available experimental data (-1.06 $μ$VK$^{-1}$, 1.0 $μ$VK$^{-1}$). Apart from this, the study of phononic states at DFT and DFT+DMFT level is performed. The obtained phononic band structure and phonon DOS at DFT+DMFT differ to a good extent from that at DFT. The maximum energy of phononic state obtained at DFT (DFT+DMFT) is $\sim$ 33.83 ($\sim$ 35.15) meV, where the result of DFT+DMFT is obtained more closer to the experimental data (35.15, 36.98 & 41.77 meV). These results highlight the importance of electronic correlation on $S$ & phononic states of simple correlated V metal.
