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arXiv · 2210.08631

Thermodynamic and electron-transport properties of Ca3Ru2O7 from first-principles phonon calculations and Boltzmann transport theory

Yi Wang·Yihuang Xiong·Tiannan Yang·Yakun Yuan·Shunli Shang·Zi-Kui Liu·Venkatraman Gopalan·Ismaila Dabo·Long-Qing Chen
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Abstract

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.

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Yi Wang, Yihuang Xiong, Tiannan Yang, Yakun Yuan, Shunli Shang, Zi-Kui Liu, Venkatraman Gopalan, Ismaila Dabo, Long-Qing Chen. 2022-10-16. Thermodynamic and electron-transport properties of Ca3Ru2O7 from first-principles phonon calculations and Boltzmann transport theory. https://doi.org/10.1103/physrevb.107.035118

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