论文标题
CA3RU2O7的热力学和电子传输特性，来自第一原理声子计算和Boltzmann传输理论
Thermodynamic and electron-transport properties of Ca3Ru2O7 from first-principles phonon calculations and Boltzmann transport theory
论文作者
论文摘要
这项工作展示了一种基于第一原理的方法，用于获得有限温度热和电子传输特性，该特性可用于在电子，磁和结构相变期间对中尺度的结构演变进行建模和了解。引入了一个可计算障碍的模型，以估计电子松弛时间的温度依赖性。该模型应用于CA3RU2O7，重点是理解其在48 K处的电子相跃迁之间的电阻率。使用Quasiharmonic的声子方法来说明晶格振动的方法来说明热膨胀，而Boltzmann运输理论则使用了包括自旋式耦合（包括电子传输级别的旋转式构图），包括电气 - 电气级别依赖性，包括电气 - 电源依赖性依赖性，电动机依赖性依赖性依赖性依赖性依赖性。
This work demonstrates a first-principles-based approach to obtaining finite temperature thermal and electronic transport properties which can be employed to model and understand mesoscale structural evolution during electronic, magnetic, and structural phase transitions. A computationally tractable model was introduced to estimate the temperature dependence of the electron relaxation time. The model is applied to Ca3Ru2O7 with a focus on understanding its electrical resistivity across the electronic phase transition at 48 K. A quasiharmonic phonon approach to the lattice vibrations was employed to account for thermal expansion while the Boltzmann transport theory including spin-orbit coupling was used to calculate the electron-transport properties, including the temperature dependence of electrical conductivity.
